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Singh P, Medronho B, Miguel MG and Esquena J ({2018}), "On the encapsulation and viability of probiotic bacteria in edible carboxymethyl cellulose-gelatin water-in-water emulsions", FOOD HYDROCOLLOIDS., FEB, {2018}. Vol. {75}, pp. {41-50}.
Abstract: In this study, novel biobased dispersions to entrap probiotic bacteria
were developed and characterized regarding their formation,
microstructure and in vitro viability and culturability performance in
model salivary, gastric and intestinal fluids. The systems are composed
of type B pigskin gelatin and sodium carboxymethyl cellulose (NaCMC)
which, depending on concentrations and temperature, can form water- in-
water (W/W) emulsion droplets as observed by optical and fluorescence
microscopy. Model probiotic bacteria, Lactobacillus rhamnosus GG (LGG),
were successfully entrapped into the W/W emulsion droplets with
surprisingly high viability. Moreover, the survival of the LGG cells,
when exposed to the different model fluids, was improved after their
entrapment in the W/W emulsions. Therefore, the developed dispersions
display high potential for probiotic encapsulation and eventual delivery
into the intestinal tract with acceptable viability. (C) 2017 Elsevier
Ltd. All rights reserved.
BibTeX:
@article{ISI:000412317600005,
  author = {Singh, Poonam and Medronho, Bruno and Miguel, Maria G. and Esquena, Jordi},
  title = {On the encapsulation and viability of probiotic bacteria in edible carboxymethyl cellulose-gelatin water-in-water emulsions},
  journal = {FOOD HYDROCOLLOIDS},
  year = {2018},
  volume = {75},
  pages = {41-50},
  doi = {{10.1016/j.foodhyd.2017.09.014}}
}
Kumar S, Wani MY, Arranja CT, Castro RAE, Paixao JA and Sobral AJFN ({2018}), "Synthesis, physicochemical and optical properties of bis-thiosemicarbazone functionalized graphene oxide", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY., JAN 5, {2018}. Vol. {188}, pp. {183-188}.
Abstract: Fluorescent materials are important for low-cost opto-electronic and
biomedical sensor devices. In this study we present the synthesis and
characterization of graphene modified with bis-thiosemicarbazone (BTS).
This new material was characterized using Fourier transform infrared
spectroscopy (Fr-IR), Ultraviolet-visible (UV-Vis) and Raman
spectroscopy techniques. Further evaluation by X-ray diffraction (XRD),
thermo-gravimetric analysis (TGA), differential scanning calorimetry
(DSC), scanning electron microscopy (SEM) and atomic-force microscopy
(AFM) allowed us to fully characterize the morphology of the fabricated
material. The average height of the BTSGO sheet is around 10 nm. Optical
properties of BTSGO evaluated by photoluminescence (PL) spectroscopy
showed red shift at different excitation wavelength compared to graphene
oxide or bisthiosemicarbazide alone. These results strongly suggest that
BTSGO material could find potential applications in graphene based
optoelectronic devices. (C) 2017 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000412608600026,
  author = {Kumar, Santosh and Wani, Mohmmad Y. and Arranja, Claudia T. and Castro, Ricardo A. E. and Paixao, Jose A. and Sobral, Abilio J. F. N.},
  title = {Synthesis, physicochemical and optical properties of bis-thiosemicarbazone functionalized graphene oxide},
  journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
  year = {2018},
  volume = {188},
  pages = {183-188},
  doi = {{10.1016/j.saa.2017.06.045}}
}
Verissimo MIS, Gamelas JAF, Simoes MMQ, Eytuguin DV and Gomes MTSR ({2018}), "Quantifying acetaldehyde in cider using a Mn(III)-substituted polyoxotungstate coated acoustic wave sensor", SENSORS AND ACTUATORS B-CHEMICAL., FEB, {2018}. Vol. {255}({3}), pp. {2608-2613}.
Abstract: A new method for the quantification of acetaldehyde in a water matrix,
namely commercial ciders, was developed using solid phase
micro-extraction (SPME) followed by detection with a coated acoustic
wave sensor. The sensitive coating was a polyoxometalate salt specially
synthesised for this application, a compound tailored to be insoluble in
water. Although the sample gaseous flow reaching the sensor needed to be
dried, as the sensor itself responds to water, there was no sensitivity
deterioration after contacting with water vapour, as frequency recover
under dried nitrogen carrier was complete. Calibration lasted at least
for two months. Comparing this sensor with the analogue previously
coated with the soluble decamolybdodivanado phosphoric acid, the main
advantage comes from the superior stability, and the possibility of
keeping it in a wet environment without deterioration.
The flow injection analysis (FIA) methodology here reported for the
first time for acetaldehyde analysis in cider, allowed to obtain results
not statistically different from the ones obtained with Gas
Chromatography-Flame Ionization Detection (GC-FID) (alpha=0.05).
Besides, the new methodology does not use expensive instrumentation and
the analysis time is similar. Detection limit of this new method was 2.0
mg L-1, and quantification limit was 6.7 mg L-1, not much higher than
the values of 1.4 mgL(-1) and 4.6 mg L-1, respectively, of the GC-FID.
(C) 2017 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000414686500021,
  author = {Verissimo, Marta I. S. and Gamelas, Jose A. F. and Simoes, Mario M. Q. and Eytuguin, Dmitry V. and Gomes, M. Teresa S. R.},
  title = {Quantifying acetaldehyde in cider using a Mn(III)-substituted polyoxotungstate coated acoustic wave sensor},
  journal = {SENSORS AND ACTUATORS B-CHEMICAL},
  year = {2018},
  volume = {255},
  number = {3},
  pages = {2608-2613},
  doi = {{10.1016/j.snb.2017.09.068}}
}
David M, Barsan MM, Brett CMA and Florescu M ({2018}), "Improved glucose label-free biosensor with layer-by-layer architecture and conducting polymer poly(3,4-ethylenedioxythiophene)", SENSORS AND ACTUATORS B-CHEMICAL., FEB, {2018}. Vol. {255}({3}), pp. {3227-3234}.
Abstract: Layer-by-layer (LbL) self-assembly has been used for the development of
a new glucose label-free biosensor. Glucose oxidase (GOx) was
incorporated in a multilayer film on a gold electrode, previously
modified with a film of the conducting polymer
poly(3,4-ethylenedioxythiophene) (PEDOT), by electropolymerization, for
better conductivity. Multilayer films, containing the enzyme and
nitrogen doped graphene (NG) dispersed in the biocompatible
positively-charged polymer chitosan chit(+)(NG + GOx)\, together with
the negatively charged polymer poly(styrene sulfonate), PSS-, were
assembled. Cyclic voltammetry and electrochemical impedance spectroscopy
were used for characterization of the biosensor architectures. The LbL
film growth was monitored by Surface Plasmon Resonance Spectroscopy in
order to evaluate the interactions involved in the biomolecule
immobilization. Atomic force microscopy and scanning electron microscopy
imaging show the morphological structure of the multilayer film modified
electrode. The analytical properties of the glucose biosensor were
determined by fixed potential amperometry and showed a substantial
improvement in biosensor sensitivity in the presence of PEDOT. The
biosensor operates at a low potential of -0.2 V vs. Ag/AgCl, with a
sensitivity of 237 mu A cm(-2) mM(-1) and a detection limit of 41 mu M.
The biosensor applicability was evaluated by measuring glucose content
in wines obtained from Romanian grapes (Vitis vinifera). (C) 2017
Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000414686500094,
  author = {David, Melinda and Barsan, Madalina M. and Brett, Christopher M. A. and Florescu, Monica},
  title = {Improved glucose label-free biosensor with layer-by-layer architecture and conducting polymer poly(3,4-ethylenedioxythiophene)},
  journal = {SENSORS AND ACTUATORS B-CHEMICAL},
  year = {2018},
  volume = {255},
  number = {3},
  pages = {3227-3234},
  doi = {{10.1016/j.snb.2017.09.149}}
}
Krishnakumar B, Kumar S, Gil JM, Pandiyan V, Aguiar A and Sobral AJFN ({2018}), "Highly active P25@Pd/C nanocomposite for the degradation of Naphthol Blue Black with visible light", JOURNAL OF MOLECULAR STRUCTURE., FEB 5, {2018}. Vol. {1153}, pp. {346-352}.
Abstract: TiO2-P25 supported Pd/C (P25@Pd/C) composite was prepared by the solid
state dispersion method. The prepared composite was characterized by
XRD, Raman, PI, SEM and DRS measurements. The photo catalytic activity
of the composite was tested towards Naphthol Blue Black (NBB) azo dye
degradation under visible light. The photocatalytic activity of P25 was
highly influenced by Pd/C. Almost complete degradation was achieved with
P25@Pd/C in 120 min, and found to be more efficient when compared with
pristine Degussa-P25. The composite was reused in four cycles without
loss of activity. A mechanism was proposed for NBB degradation by
P25@Pd/C composite under visible light. (C) 2017 Elsevier B.V. All
rights reserved.
BibTeX:
@article{ISI:000416191800038,
  author = {Krishnakumar, Balu and Kumar, Santosh and Gil, Joao M. and Pandiyan, V. and Aguiar, Antonio and Sobral, Abilio J. F. N.},
  title = {Highly active P25@Pd/C nanocomposite for the degradation of Naphthol Blue Black with visible light},
  journal = {JOURNAL OF MOLECULAR STRUCTURE},
  year = {2018},
  volume = {1153},
  pages = {346-352},
  doi = {{10.1016/j.molstruc.2017.09.120}}
}
Victor-Ortega MD, Martins RC, Gando-Ferreira LM and Quinta-Ferreira RM ({2018}), "Recovery of phenolic compounds from wastewaters through micellar enhanced ultrafiltration (vol 531, pg 18, 2017)", COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS., JAN 20, {2018}. Vol. {537}, pp. {604}.
BibTeX:
@article{ISI:000417068300070,
  author = {Victor-Ortega, M. D. and Martins, Rui C. and Gando-Ferreira, Licinio M. and Quinta-Ferreira, Rosa M.},
  title = {Recovery of phenolic compounds from wastewaters through micellar enhanced ultrafiltration (vol 531, pg 18, 2017)},
  journal = {COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS},
  year = {2018},
  volume = {537},
  pages = {604},
  doi = {{10.1016/j.colsurfa.2017.11.022}}
}
Miranda A, Cova T, Sousa J, Vitorino C and Pais A ({2018}), "Computational modeling in glioblastoma: from the prediction of blood-brain barrier permeability to the simulation of tumor behavior", FUTURE MEDICINAL CHEMISTRY., JAN, {2018}. Vol. {10}({1}), pp. {121-131}.
Abstract: The integrated in silico-in vitro-in vivo approaches have fostered the
development of new treatment strategies for glioblastoma patients and
improved diagnosis, establishing the bridge between biochemical research
and clinical practice. These approaches have provided new insights on
the identification of bioactive compounds and on the complex mechanisms
underlying the interactions among glioblastoma cells, and the tumor
microenvironment. This review focuses on the key advances pertaining to
computational modeling in glioblastoma, including predictive data on
drug permeability across the blood-brain barrier, tumor growth and
treatment responses. Structure-and ligand-based methods have been widely
adopted, enabling the study of dynamic and evolutionary aspects of
glioblastoma. Their potential applications as predictive tools and the
advantages over other well-known methodologies are outlined. Challenges
regarding in silico approaches for predicting tumor properties are also
discussed.
BibTeX:
@article{ISI:000418267600007,
  author = {Miranda, Ana and Cova, Tania and Sousa, Joao and Vitorino, Carla and Pais, Alberto},
  title = {Computational modeling in glioblastoma: from the prediction of blood-brain barrier permeability to the simulation of tumor behavior},
  journal = {FUTURE MEDICINAL CHEMISTRY},
  year = {2018},
  volume = {10},
  number = {1},
  pages = {121-131},
  doi = {{10.4155/fmc-2017-0128}}
}
Ghosh S, Sharma R, Adhikari S and Varandas AJC ({2018}), "3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O-2 reaction on the CHIPR and DMBE IV potential energy surfaces", PHYSICAL CHEMISTRY CHEMICAL PHYSICS., JAN 7, {2018}. Vol. {20}({1}), pp. {478-488}.
Abstract: We perform quantum dynamics calculations for the reaction H + O-2 -> O +
OH on the ground- state potential energy surfaces CHIPR [Varandas, J.
Chem. Phys., 2013, 138, 134117] and DMBE IV [ Pastrana et al., J.
Phys. Chem. 1990, 94, 8073] using a three- dimensional time- dependent
wave packet formalism based on hyperspherical coordinates. Initial
rovibrational state [O-2( v = 0-4, j = 1-5)] dependent reaction
probabilities are calculated for the case J = 0. The J-shifting scheme
is employed to estimate initial state selected integral cross-sections
as well as thermal rate coefficients, which is verified using a
realistic extrapolation scheme. The calculated total and state-to-state
rate coefficients are compared with the findings of recent experimental
studies and previous theoretical calculations.
BibTeX:
@article{ISI:000418374800049,
  author = {Ghosh, Sandip and Sharma, Rahul and Adhikari, Satrajit and Varandas, Antonio J. C.},
  title = {3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O-2 reaction on the CHIPR and DMBE IV potential energy surfaces},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {1},
  pages = {478-488},
  doi = {{10.1039/c7cp06254k}}
}
Pinheiro CT, Pais RF, Ferreira AGM, Quina MJ and Gando-Ferreira LM ({2018}), "Measurement and correlation of thermophysical properties of waste lubricant oil", JOURNAL OF CHEMICAL THERMODYNAMICS., JAN, {2018}. Vol. {116}, pp. {137-146}.
Abstract: Measurements of viscosity, density and surface tension of waste
lubricant oil (WLO) were conducted at different temperatures. The
dataset was constituted by nine WLO samples from different producers.
The main objective of the work is the investigation of the temperature
dependence of viscosity, including the glass transition, T-g, and
dynamic crossover, T-x, temperatures. In addition, different
correlations were evaluated to predict viscosity and surface tension
starting from a property easily obtained such as density. WLO show rapid
decrease of viscosity with shear rate, followed by an extensive and well
defined Newtonian plateau. The temperature dependence of viscosity at
the Newtonian plateau of WLO deviated from the Arrhenius behavior, and
was accurately described by four different models: Williams-Landel-Ferry
(WLF), MYEGA, power law and Ghatee. The minimum and maximum absolute
average relative deviation (AARD) were 0.08% and 0.9 respectively.
T-g predicted by WLF equation varied between T = 170.5 K and T = 198.7
K, while MYEGA tends to predict lower T-g (about T = 20 K). The power
law and Ghatee models estimate T-x nearly with the same accuracy. A
ratio T-x/T-g of about 1.28 +/- 0.03 was obtained for WLO, which agrees
with the literature. Waste oil is a moderately fragile glass forming
fluid with a fragility parameter, m, ranging from 47.8 and 64.5. New
correlations were developed for the prediction of viscosity and surface
tension from density at different temperatures. AARD of 7% was observed
for viscosity and 2% for surface tension. (C) 2017 Elsevier Ltd.
BibTeX:
@article{ISI:000418492900017,
  author = {Pinheiro, C. T. and Pais, R. F. and Ferreira, A. G. M. and Quina, M. J. and Gando-Ferreira, L. M.},
  title = {Measurement and correlation of thermophysical properties of waste lubricant oil},
  journal = {JOURNAL OF CHEMICAL THERMODYNAMICS},
  year = {2018},
  volume = {116},
  pages = {137-146},
  doi = {{10.1016/j.jct.2017.08.039}}
}
Xavier FGD, Martinez-Gonzalez M and Varandas AJC ({2018}), "Accurate ab initio potential for HO2+: CBS extrapolated energies and direct-fit diatomic curves", CHEMICAL PHYSICS LETTERS., JAN, {2018}. Vol. {691}, pp. {421-430}.
Abstract: A potential energy surface is reported at the complete basis set limit
for the ground electronic state of HO2+ via a four dimensional
interpolation in relaxed hyperspherical coordinates. The dissociated
products OH+ and O-2(+) have also been studied at the complete basis set
level and subsequently analytically modelled. In the case of O-2(+), the
vibrational states predicted from the model potential have also been
directly included in the fit. The potential form so obtained matches the
RKR levels with a root mean square deviation below 1 cm(-1). Spin orbit
+ relativistic effects have also been taken into account for the O-2(+)
ion. (C) 2017 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000418590200070,
  author = {Xavier, F. George D. and Martinez-Gonzalez, Marco and Varandas, A. J. C.},
  title = {Accurate ab initio potential for HO2+: CBS extrapolated energies and direct-fit diatomic curves},
  journal = {CHEMICAL PHYSICS LETTERS},
  year = {2018},
  volume = {691},
  pages = {421-430},
  doi = {{10.1016/j.cplett.2017.11.050}}
}
Pina J, Eckert A, Scherf U, Galvao AM and Sergio Seixas de Melo J ({2018}), "Cyclopentadithiophene derivatives: a step towards an understanding of thiophene copolymer excited state deactivation pathways", MATERIALS CHEMISTRY FRONTIERS., JAN 1, {2018}. Vol. {2}({1}), pp. {149-156}.
Abstract: We have carried out the excited state characterization of
cyclopentadithiophene (CPDT) and its didodecyl- substituted derivative
(C12CPDT) to obtain detailed insights into their photophysical pathways.
These are the cis analogues of alpha, alpha'-bithiophene (alpha 2),
which normally exists in the more stable s-trans geometry. We report
absorption, fluorescence, phosphorescence, and triplet-singlet
difference spectra, together with quantum yields (fluorescence,
phosphorescence and singlet oxygen). Fast time-resolved fluorescence and
transient absorption techniques (ps-TCSPC and fs-TA) were used to
characterize the initial excited state dynamics of the CPDTs and alpha
2. In general, the two CPDTs show similar spectral and photophysical
properties to alpha 2, although phosphorescence is absent in alpha 2
(the trans conformer). From TDDFT calculations it is shown that the
large Stokes shift (SS) observed for CPDT and C12CPDT (planar in S-0 and
S-1) is due to a bond length change in the C-C bond connecting the two
thiophene units, which decreases from 146 to 137 pm. With alpha 2 this
change is accompanied by a change in the dihedral angle (25.51 in S-0 to
0.2 degrees in S-1).
BibTeX:
@article{ISI:000418622500016,
  author = {Pina, Joao and Eckert, Anika and Scherf, Ullrich and Galvao, Adelino M. and Sergio Seixas de Melo, J.},
  title = {Cyclopentadithiophene derivatives: a step towards an understanding of thiophene copolymer excited state deactivation pathways},
  journal = {MATERIALS CHEMISTRY FRONTIERS},
  year = {2018},
  volume = {2},
  number = {1},
  pages = {149-156},
  doi = {{10.1039/c7qm00440k}}
}
Vareda JP, Maximiano P, Cunha LP, Ferreira AF, Simoes PN and Duraes L ({2018}), "Effect of different types of surfactants on the microstructure of methyltrimethoxysilane-derived silica aerogels: A combined experimental and computational approach", JOURNAL OF COLLOID AND INTERFACE SCIENCE., FEB 15, {2018}. Vol. {512}, pp. {64-76}.
Abstract: Hypothesis: Surfactants interfere with sol-gel particle/pore growth,
influencing the structure and properties of silica aerogels. Their
ability to induce microscopic changes in the aerogel's structure may be
useful to improve/control the thermal insulation performance of
aerogels.
Experiments: The influence of different types of surfactants (anionic,
cationic and non-ionic) on the microstructural arrangement and
macroscopic properties of methyltrimethoxysilane (MTMS)-based aerogels
was evaluated for the first time, using an experimental and
computational comparative approach. Molecular dynamics simulations were
performed based on two representative silica molecular structures
derived from MTMS, while the experimentally-obtained silica aerogels
were characterized in terms of chemical/structural/mechanical/thermal
insulation properties.
Findings: The use of both hexadecyltrimethylammonium bromide (CTAB) and
sodium dodecylsulfate (SDS) led to a decrease in bulk density, thermal
conductivity and average pore size of the aerogels, with notorious
increase of their flexibility. The observed changes were due to
microstructural arrangements, as evidenced by scanning electron
microscopy (SEM). However, the non-ionic surfactant, Pluronic F-127, did
not have a positive impact on the desired properties. Globally, the
simulation results support the experimental findings, suggesting
differentiated microstructural changes induced by the use of cationic or
anionic surfactants. The addition of CIAB and SDS generally resulted in
smaller or larger silica aggregates, respectively. (C) 2017 Elsevier
Inc. All rights reserved.
BibTeX:
@article{ISI:000418729500009,
  author = {Vareda, Joao P. and Maximiano, Pedro and Cunha, Luis P. and Ferreira, Andre F. and Simoes, Pedro N. and Duraes, Luisa},
  title = {Effect of different types of surfactants on the microstructure of methyltrimethoxysilane-derived silica aerogels: A combined experimental and computational approach},
  journal = {JOURNAL OF COLLOID AND INTERFACE SCIENCE},
  year = {2018},
  volume = {512},
  pages = {64-76},
  doi = {{10.1016/j.jcis.2017.10.035}}
}
Duarte BPM, Sagnol G and Wong WK ({2018}), "An algorithm based on semidefinite programming for finding minimax optimal designs", COMPUTATIONAL STATISTICS & DATA ANALYSIS., MAR, {2018}. Vol. {119}, pp. {99-117}.
Abstract: An algorithm based on a delayed constraint generation method for solving
semi-infinite programs for constructing minimax optimal designs for
nonlinear models is proposed. The outer optimization level of the
minimax optimization problem is solved using a semidefinite programming
based approach that requires the design space be discretized. A
nonlinear programming solver is then used to solve the inner program to
determine the combination of the parameters that yields the worst-case
value of the design criterion. The proposed algorithm is applied to find
minimax optimal designs for the logistic model, the flexible 4-parameter
Hill homoscedastic model and the general nth order consecutive reaction
model, and shows that it (i) produces designs that compare well with
minimax D optimal designs obtained from semi-infinite programming method
in the literature; (ii) can be applied to semidefinite representable
optimality criteria, that include the common A-, E-, G-, I-d and
D-optimality criteria; (iii) can tackle design problems with arbitrary
linear constraints on the weights; and (iv) is fast and relatively easy
to use. (C) 2017 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000418970900007,
  author = {Duarte, Belmiro P. M. and Sagnol, Guillaume and Wong, Weng Kee},
  title = {An algorithm based on semidefinite programming for finding minimax optimal designs},
  journal = {COMPUTATIONAL STATISTICS & DATA ANALYSIS},
  year = {2018},
  volume = {119},
  pages = {99-117},
  doi = {{10.1016/j.csda.2017.09.008}}
}
Jesus S, Fragal EH, Rubira AF, Muniz EC, Valente AJM and Borges O ({2018}), "The Inclusion of Chitosan in Poly-epsilon-caprolactone Nanoparticles: Impact on the Delivery System Characteristics and on the Adsorbed Ovalbumin Secondary Structure", AAPS PHARMSCITECH., JAN, {2018}. Vol. {19}({1}), pp. {101-113}.
Abstract: This report extensively explores the benefits of including chitosan into
poly-epsilon-caprolactone (PCL) nanoparticles (NPs) to obtain an
improved protein/antigen delivery system. Blend NPs (PCL/chitosan NPs)
showed improved protein adsorption efficacy (84 in low shear stress
and aqueous environment, suggesting that a synergistic effect between
PCL hydrophobic nature and the positive charges of chitosan present at
the particle surface was responsible for protein interaction.
Additionally, thermal analysis suggested the blend NPs were more stable
than the isolated polymers and cytotoxicity assays in a primary cell
culture revealed chitosan inclusion in PCL NPs reduced the toxicity of
the delivery system. A quantitative 6-month stability study showed that
the inclusion of chitosan in PCL NPs did not induce a change in adsorbed
ovalbumin (OVA) secondary structure characterized by the increase in the
unordered conformation (random coil), as it was observed for OVA
adsorbed to chitosan NPs. Additionally, the slight conformational
changes occurred, are not expected to compromise ovalbumin secondary
structure and activity, during a 6-month storage even at high
temperatures (45A degrees C). In simulated biological fluids,
PCL/chitosan NPs showed an advantageous release profile for oral
delivery. Overall, the combination of PCL and chitosan characteristics
provide PCL/chitosan NPs valuable features particularly important to the
development of vaccines for developing countries, where it is difficult
to ensure cold chain transportation and non-parenteral formulations
would be preferred.
BibTeX:
@article{ISI:000419174600010,
  author = {Jesus, Sandra and Fragal, Elizangela H. and Rubira, Adley F. and Muniz, Edvani C. and Valente, Artur J. M. and Borges, Olga},
  title = {The Inclusion of Chitosan in Poly-epsilon-caprolactone Nanoparticles: Impact on the Delivery System Characteristics and on the Adsorbed Ovalbumin Secondary Structure},
  journal = {AAPS PHARMSCITECH},
  year = {2018},
  volume = {19},
  number = {1},
  pages = {101-113},
  doi = {{10.1208/s12249-017-0822-1}}
}
Leca JM, Pereira V, Pereira AC and Marques JC ({2018}), "A Sensitive Method for the Rapid Determination of Underivatized Ethyl Carbamate in Fortified Wine by Liquid Chromatography-Electrospray Tandem Mass Spectrometry", FOOD ANALYTICAL METHODS., FEB, {2018}. Vol. {11}({2}), pp. {327-333}.
Abstract: This work presents the optimization of a miniaturized liquid-liquid
extraction (mLLE) followed by reversed-phase liquid
chromatography-electrospray tandem mass spectrometry (RP-HPLC-MS/MS) for
the determination of ethyl carbamate (EC) in fortified wine, without
using derivatizing agents. The mLLE was optimized by an experimental
design. Thus, 15 mL of wine and 8 mL of ethyl acetate were used for the
extraction. After concentration, each extract was injected into the
HPLC-MS/MS equipment and the characteristic secondary ion transition of
EC (m/z = 90.10 -> 62.05) was used for the quantification purposes. The
proposed method presented a good linearity (R (2) = 0.9999) and a high
sensitivity with low limits of detection (LOD) and quantification (LOQ),
0.17 and 0.52 mu g L-1, respectively. The precision (repeatability and
reproducibility) never exceeded 8% of variation, and the recoveries
varied between 93 and 114%. The applicability of the method was checked
through the analysis of 24 fortified wines, with EC values ranging
between 23 +/- 1 and 194 +/- 5 mu g L-1. All chromatograms revealed good
peak resolutions. This new method is efficient for the simple, fast, and
reliable determination of EC in fortified wines, providing great
sensitivity without using derivatizing agents or large volumes of
organic solvents.
BibTeX:
@article{ISI:000419178200002,
  author = {Leca, Joao M. and Pereira, Vanda and Pereira, Ana C. and Marques, Jose C.},
  title = {A Sensitive Method for the Rapid Determination of Underivatized Ethyl Carbamate in Fortified Wine by Liquid Chromatography-Electrospray Tandem Mass Spectrometry},
  journal = {FOOD ANALYTICAL METHODS},
  year = {2018},
  volume = {11},
  number = {2},
  pages = {327-333},
  doi = {{10.1007/s12161-017-1002-3}}
}
Pereira da Silva PS, Martin-Ramos P, Domingos SR, Bota de Sousa MdC, Arranja CT, Sobral AJFN and Silva MR ({2018}), "On the Performance of Hybrid Functionals for Non-linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly-Shaped Dicinnamalacetone", CHEMPHYSCHEM., JAN 5, {2018}. Vol. {19}({1}), pp. {82-92}.
Abstract: Purely organic chiral molecular assemblies in the solid state hold great
potential for non-linear optical applications. Herein, a newly
synthesised molecular system is reported, namely, dicinnamalacetone, an
otherwise planar molecule that crystallises in a disordered
non-centrosymmetric form with four different conformations having an
overall predominance of a particular helicity. A combined experimental
and theoretical approach, including single-crystal X-ray diffraction,
Kurtz-Perry and ab initio methods, is employed to characterise the
system and benchmark the performance of hybrid functionals for the
prediction of non-linear optical properties and electronic excitations.
Comparison of experiment and theory points to a particular set of hybrid
functionals that provides an optimal description of this molecular
system.
BibTeX:
@article{ISI:000419338600013,
  author = {Pereira da Silva, Pedro S. and Martin-Ramos, Pablo and Domingos, Sergio R. and Bota de Sousa, Maria do Carmo and Arranja, Claudia T. and Sobral, Abilio J. F. N. and Silva, Manuela Ramos},
  title = {On the Performance of Hybrid Functionals for Non-linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly-Shaped Dicinnamalacetone},
  journal = {CHEMPHYSCHEM},
  year = {2018},
  volume = {19},
  number = {1},
  pages = {82-92},
  doi = {{10.1002/cphc.201700975}}
}
Ferreira R, Gomes J, Martins RC, Costa R and Quinta-Ferreira RM ({2018}), "Winery wastewater treatment by integrating Fenton's process with biofiltration by Corbicula fluminea", JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY., FEB, {2018}. Vol. {93}({2}), pp. {333-339}.
Abstract: BACKGROUNDCorbicula fluminea is an invasive freshwater clam with strong
environmental and economic impact. Management of this pest should
include its application, thus biofiltration by C. fluminea was
successfully tested for the treatment of winery wastewater. Fenton's
process was used in order to reduce the initial effluent toxicity.
RESULTSClam mortality was observed to significantly decrease when
exposed to Fenton-treated samples compared with untreated wastewater.
Although COD depletion by oxidation was strongly affected by the
reactant concentration applied, the toxicity of the output effluent did
not change markedly even when higher iron and hydrogen peroxide loads
were used. Biofiltration led to COD abatements near 100% both when
applied to raw and Fenton-treated effluents. However, for the raw
effluent significant COD removal occurred only after an initial period
where the organic load remained unchanged.
CONCLUSIONIt seems advisable to integrate biofiltration with Fenton's
peroxidation as a pre-treatment. The results discussed here support the
integration of C. fluminea in wastewater treatment as a potential
contribution to pest management. (c) 2017 Society of Chemical Industry
BibTeX:
@article{ISI:000419377300003,
  author = {Ferreira, Rita and Gomes, Joao and Martins, Rui C. and Costa, Raquel and Quinta-Ferreira, Rosa M.},
  title = {Winery wastewater treatment by integrating Fenton's process with biofiltration by Corbicula fluminea},
  journal = {JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY},
  year = {2018},
  volume = {93},
  number = {2},
  pages = {333-339},
  doi = {{10.1002/jctb.5355}}
}
Catarino MD, Silva AMS, Saraiva SC, Sobral AJFN and Cardoso SM ({2018}), "Characterization of phenolic constituents and evaluation of antioxidant properties of leaves and stems of Eriocephalus africanus", ARABIAN JOURNAL OF CHEMISTRY., JAN, {2018}. Vol. {11}({1}), pp. {62-69}.
Abstract: Eriocephalus africanus, an Asteraceae plant endemic from South Africa
and naturalized in the Mediterranean region, is commonly used in
culinary and in traditional medicine. Despite the claimed health
benefits attributed to this plant by the folk medicine, there is still a
lack of scientific data to support this information.
The present study describes the main phenolic composition of
hydroethanolic extracts from stems and leaves of E. africanus, along
with the assessment of their antioxidant properties. The identification
of the phenolic constituents on the stems and leaves from E. africanus
was carried out by LC-DAD-ESI/MS n, and the structures of the two major
HPLC-eluted compounds were further confirmed by NMR analysis.
Both extracts were rich in mono-and di-caffeoylquinic acids, which
accounted for approximately 90% and 74% of total quantified phenolics,
for the stems and leaves extracts, respectively. Besides,
eriodictyol-hexuronide was found in considerable amounts in the extract
from the leaves. One must highlight that these compounds together with
other minor phenolic acids (namely other caffeoyl, ferulic and
protocatechuic acid derivatives) and flavonoids (including hesperetin
and eriodictyol) were herein identified for the first time.
Furthermore, through three in vitro methods, namely
2,2-diphenyl-1-picrylhydrazyl (DPPH.) radical scavenging, ferric
reducing antioxidant power and lipid peroxidation inhibition capacity
assays, the antioxidant capacity of the extracts was measured, revealing
promising properties.
Overall, these results are an important contribution for the elucidation
of the phenolic composition of E. africanus, as well as for the
understanding of the biological properties of this medicinal plant
species. (C) 2015 The Authors. Production and hosting by Elsevier B.V.
BibTeX:
@article{ISI:000419598500006,
  author = {Catarino, Marcelo D. and Silva, Artur M. S. and Saraiva, Susana C. and Sobral, Abilio J. F. N. and Cardoso, Susana M.},
  title = {Characterization of phenolic constituents and evaluation of antioxidant properties of leaves and stems of Eriocephalus africanus},
  journal = {ARABIAN JOURNAL OF CHEMISTRY},
  year = {2018},
  volume = {11},
  number = {1},
  pages = {62-69},
  doi = {{10.1016/j.arabjc.2015.04.018}}
}
Machini WBS and Oliveira-Brett AM ({2018}), "Antileishmanial Drug Miltefosine-dsDNA Interaction insitu Evaluation with a DNA-Electrochemical Biosensor", ELECTROANALYSIS., JAN, {2018}. Vol. {30}({1}), pp. {48-56}.
Abstract: Leishmaniasis is one of the most important parasitic neglected disease.
The electrochemical evaluation of the antileishmanial drug
miltefosine-dsDNA interaction was investigated in incubated solutions
and using dsDNA-electrochemical biosensors, following the changes in the
oxidation peaks of guanosine and adenosine residues, and the occurrence
of the free guanine residues, electrochemical signal. The
electrochemical behaviour of miltefosine was also investigated, at a
glassy carbon electrode, using cyclic, differential pulse and square
wave voltammetry and no electrochemical redox processes were observed.
The interaction mechanism of miltefosine-dsDNA occurs in two ways:
independent of the dsDNA sequence, and leading to the
condensation/aggregation of DNA strands, producing a rigid
miltefosine-dsDNA complex structure, and a preferential interaction
between the guanine hydrogen atoms in the C-G base pair and miltefosine,
causing the release of guanine residues detected on the electrode
surface. Miltefosine did not induce oxidative damage to DNA in the
experimental conditions used.
BibTeX:
@article{ISI:000419697700008,
  author = {Machini, W. B. S. and Oliveira-Brett, A. M.},
  title = {Antileishmanial Drug Miltefosine-dsDNA Interaction insitu Evaluation with a DNA-Electrochemical Biosensor},
  journal = {ELECTROANALYSIS},
  year = {2018},
  volume = {30},
  number = {1},
  pages = {48-56},
  doi = {{10.1002/elan.201700581}}
}
Pereira RFP, Nunes SC, Toquer G, Cardoso MA, Valente AJM, Ferro MC, Silva MM, Carlos LD, Ferreira RAS and Bermudez VdZ ({2018}), "Novel Highly Luminescent Amine-Functionalized Bridged Silsesquioxanes", FRONTIERS IN CHEMISTRY., JAN 15, {2018}. Vol. {5}
Abstract: Amine-functionalized bridged silsesquioxanes (BSs) were synthesized from
bis[(3-trimethoxysilyl) propyl] amine via a solvent-mediated route.
BS-1 and BS-2 were obtained at neutral pH with sub-and stoichiometric
amounts of water, respectively, and high tetrahydrofuran content. BS-3
was prepared with hyperstoichiometric water concentration, high
tetrahydrofuran content, and hydrochloric acid. BS-4 was synthesized
with hyperstoichiometric water concentration, high ethanol content, and
sodium hydroxide. BS-1 and BS-2 were produced as transparent films,
whereas BS-3 and BS-4 formed white powders. Face-to-face stacking of
flat or folded lamellae yielded quasi-hydrophobic platelets with
emission quantum yields of 0.05 +/- 0.01 (BS-1 and BS-2) or
superhydrophilic onion-like nanoparticles with exciting emission quantum
yields of 0.38 +/- 0.03 (BS-3) and 0.33 +/- 0.04 (BS-4), respectively.
The latter two values are the largest ever reported for
amine-functionalized siloxane-based hybrids lacking aromatic groups.
Fast Grotthus proton hopping between = NH2+/= NH groups (BS-3) and =
N-/= NH groups (BS-4), promoted by H+ and OH- ions, respectively, and
aided by short amine-amine contacts provided by the onion-like
morphology, account for this unique optical behavior.
BibTeX:
@article{ISI:000419875000001,
  author = {Pereira, Rui F. P. and Nunes, Silvia C. and Toquer, Guillaume and Cardoso, Marita A. and Valente, Artur J. M. and Ferro, Marta C. and Silva, Maria M. and Carlos, Luis D. and Ferreira, Rute A. S. and Bermudez, Veronica de Zea},
  title = {Novel Highly Luminescent Amine-Functionalized Bridged Silsesquioxanes},
  journal = {FRONTIERS IN CHEMISTRY},
  year = {2018},
  volume = {5},
  doi = {{10.3389/fchem.2017.00131}}
}
Tarres Q, Oliver-Ortega H, Ferreira PJ, Pelach MA, Mutje P and Delgado-Aguilar M ({2018}), "Towards a new generation of functional fiber-based packaging: cellulose nanofibers for improved barrier, mechanical and surface properties", CELLULOSE., JAN, {2018}. Vol. {25}({1}), pp. {683-695}.
Abstract: The present work shows the suitability of using industrial fluting
papers as raw material for the development of four different substrates,
enzymatically refined and/or containing cellulose nanofibers (CNF) in
bulk. These four substrates were deeply studied and treated with
different coating formulations, containing CNF, polyvinyl alcohol (PVA),
native starch and alkyl ketene dimer, with the purpose of evaluating the
benefits of using fiber-based packaging paper with improved mechanical,
physical and barrier properties. The results showed that if CNF are
coated in combination with PVA the tensile properties of paper can be
significantly improved, as well as the grease resistance, whereas the
air permeability and water vapor transmission rate decrease. The
obtained papers present interesting vapor and air barrier properties, at
the same time that unconceivable limits of breaking length are achieved
(6.44 km). In addition, when a second layer of alkyl ketene dimer was
coated on both sides of paper, the water contact angle was significantly
improved, being higher than 115 degrees. Overall, the present work shows
the feasibility of recycled fibers for the production of high
value-added papers that can be used for packaging purposes due to their
improved barrier and mechanical properties, and contributes therefore
for the bio-based circular economy.
BibTeX:
@article{ISI:000419902600055,
  author = {Tarres, Quim and Oliver-Ortega, Helena and Ferreira, Paulo J. and Pelach, M. Angels and Mutje, Pere and Delgado-Aguilar, Marc},
  title = {Towards a new generation of functional fiber-based packaging: cellulose nanofibers for improved barrier, mechanical and surface properties},
  journal = {CELLULOSE},
  year = {2018},
  volume = {25},
  number = {1},
  pages = {683-695},
  doi = {{10.1007/s10570-017-1572-7}}
}
Almeida Junior PL, Mendes CHS, Lima IAFS, Belian MF, Oliveira SCB, Brett CMA and Nascimento VB ({2018}), "Ferricyanide Confined in a Protonated Amine-Functionalized Silica Film on Gold: Application to Electrocatalytic Sensing of Nitrite Ions", ANALYTICAL LETTERS. Vol. {51}({4}), pp. {496-511}.
Abstract: An amine-functionalized porous sol-gel silica film was shown to be an
effective platform to immobilize small anionic redox mediators of high
solubility on solid electrodes by electrostatic interaction. The highly
soluble mediator hexacyanoferrate was used as a model. The film was
grown and firmly anchored on a gold electrode surface via thiol groups
of a self-assembled monolayer of (3-mercaptopropyl)trimethoxysilane.
Film growth and thickness were controlled by electrochemical modulation
of pH at the electrode/solution interface in a sol of a hydrolyzed
solution of tetraethoxysilane and
3-[2-(2-aminoethylamino)ethylamino]propyltrimethoxysilane by the
application of a negative potential to the electrode. Protonation of the
amine groups made the amine-functionalized surface useful to immobilize
hexacyanoferrate on gold. Thus, the immobilization is pH dependent,
being highly effective in strongly acidic medium. Cyclic voltammetry and
scanning electron microscopy were used to characterize the film and to
optimize the experimental conditions. The stability of the film was
demonstrated by applying the catalytic properties of the
hexacyanoferrate containing surface for nitrite sensing using a flow
injection analysis (FIA) system. Under the optimized conditions, the
sensor exhibited high sensitivity, low detection limit, easy handling,
and stability with a linear range from 1.0 to 40.0 mu molL(-1) and a
detection limit of 0.53 mu molL(-1) based on a signal-to-noise ratio of
3. The sensor was successfully applied to nitrite determination in water
samples using FIA with excellent recoveries.
BibTeX:
@article{ISI:000419943600004,
  author = {Almeida Junior, Pedro L. and Mendes, Carlos H. S. and Lima, Ingrid A. F. S. and Belian, Monica F. and Oliveira, Severino C. B. and Brett, Christopher M. A. and Nascimento, Valberes B.},
  title = {Ferricyanide Confined in a Protonated Amine-Functionalized Silica Film on Gold: Application to Electrocatalytic Sensing of Nitrite Ions},
  journal = {ANALYTICAL LETTERS},
  year = {2018},
  volume = {51},
  number = {4},
  pages = {496-511},
  doi = {{10.1080/00032719.2017.1329834}}
}
Costa AL, Gomes AC, Pereira RC, Pillinger M, Goncalves IS, Pineiro M and Sergio Seixas de Melo J ({2018}), "Interactions and Supramolecular Organization of Sulfonated Indigo and Thioindigo Dyes in Layered Hydroxide Hosts", LANGMUIR., JAN 9, {2018}. Vol. {34}({1}), pp. {453-464}.
Abstract: Supramolecularly organized host-guest systems have been synthesized by
intercalating water-soluble forms of indigo (indigo carmine, IC) and
thioindigo (thioindigo-5,5'-disulfonate, TIS) in zinc-aluminum-layered
double hydroxides (LDHs) and zinc-layered hydroxide salts (LHSs) by
coprecipitation routes. The colors of the isolated powders were dark
blue for hybrids containing only IC, purplish blue or dark lilac for
cointercalated samples containing both dyes, and ruby/wine for hybrids
containing only TIS. The as-synthesized and thermally treated materials
were characterized by Fourier transform infrared, Fourier transform
Raman, and nuclear magnetic resonance spectroscopies, powder X-ray
diffraction, scanning electron microscopy, and elemental and
thermogravimetric analyses. The basal spacings found for IC-LDH,
TIS-LDH, IC-LHS, and TIS-LHS materials were 21.9, 21.05, 18.95, and
21.00 angstrom, respectively, with intermediate spacings being observed
for the cointercalated samples that either decreased (LDHs) or increased
(LHSs) with increasing TIS content. UV-visible and fluorescence
spectroscopies (steady-state and time-resolved) were used to probe the
molecular distribution of the immobilized dyes. The presence of
aggregates together with the monomer units is suggested for IC-LDH,
whereas for TIS-LDH, IC-LHS, and TIS-LHS, the dyes are closer to the
isolated situation. Accordingly, while emission from the powder H2TIS is
strongly quenched, an increment in the emission of about 1 order of
magnitude was observed for the TIS-LDH/LHS hybrids. Double-exponential
fluorescence decays were obtained and associated with two monomer
species interacting differently with cointercalated water molecules. The
incorporation of both TIS and IC in the LDH and LHS hosts leads to an
almost complete quenching of the fluorescence, pointing to a very
efficient energy transfer process from (fluorescent) TIS to
(nonfluorescent) IC.
BibTeX:
@article{ISI:000422611500055,
  author = {Costa, Ana L. and Gomes, Ana C. and Pereira, Ricardo C. and Pillinger, Martyn and Goncalves, Isabel S. and Pineiro, Marta and Sergio Seixas de Melo, J.},
  title = {Interactions and Supramolecular Organization of Sulfonated Indigo and Thioindigo Dyes in Layered Hydroxide Hosts},
  journal = {LANGMUIR},
  year = {2018},
  volume = {34},
  number = {1},
  pages = {453-464},
  doi = {{10.1021/acs.langmuir.7b03735}}
}
Duarte BPM, Wong WK and Dette H ({2018}), "Adaptive grid semidefinite programming for finding optimal designs", STATISTICS AND COMPUTING., MAR, {2018}. Vol. {28}({2}), pp. {441-460}.
Abstract: We find optimal designs for linear models using a novel algorithm that
iteratively combines a semidefinite programming (SDP) approach with
adaptive grid techniques. The proposed algorithm is also adapted to find
locally optimal designs for nonlinear models. The search space is first
discretized, and SDP is applied to find the optimal design based on the
initial grid. The points in the next grid set are points that maximize
the dispersion function of the SDP-generated optimal design using
nonlinear programming. The procedure is repeated until a user-specified
stopping rule is reached. The proposed algorithm is broadly applicable,
and we demonstrate its flexibility using (i) models with one or more
variables and (ii) differentiable design criteria, such as A-,
D-optimality, and non-differentiable criterion like E-optimality,
including the mathematically more challenging case when the minimum
eigenvalue of the information matrix of the optimal design has geometric
multiplicity larger than 1. Our algorithm is computationally efficient
because it is based on mathematical programming tools and so optimality
is assured at each stage; it also exploits the convexity of the problems
whenever possible. Using several linear and nonlinear models with one or
more factors, we show the proposed algorithm can efficiently find
optimal designs.
BibTeX:
@article{ISI:000422798100013,
  author = {Duarte, Belmiro P. M. and Wong, Weng Kee and Dette, Holger},
  title = {Adaptive grid semidefinite programming for finding optimal designs},
  journal = {STATISTICS AND COMPUTING},
  year = {2018},
  volume = {28},
  number = {2},
  pages = {441-460},
  doi = {{10.1007/s11222-017-9741-y}}
}
Maleita C, Esteves I, Cardoso JMS, Cunha MJ, Carneiro RMDG and Abrantes I ({2018}), "Meloidogyne luci, a new root-knot nematode parasitizing potato in Portugal", PLANT PATHOLOGY., FEB, {2018}. Vol. {67}({2}), pp. {366-376}.
Abstract: In 2013, during a field survey conducted in Portugal on potato, Solanum
tuberosum, an unusual esterase (EST) phenotype was detected in a
root-knot nematode (RKN) from potato roots collected in Coimbra. This
Portuguese isolate was purified and maintained on tomato,
S.lycopersicum, and morphological, biochemical and molecular
characteristics were studied. Perineal pattern morphology was highly
variable, similar to Meloidogyne ethiopica and not useful for
identification. The EST phenotype, from young egg-laying females,
displayed three bands similar to the Brazilian M.luci (L3) and distinct
from M. ethiopica (E3). Phylogenetic analyses of mitochondrial
cytochrome oxidase subunit I and the mitochondrial DNA region between
COII and 16S rRNA genes revealed that the Portuguese isolate grouped
with M. luci isolates close to M. ethiopica isolates. However,
considering the ITS1-5.8S-ITS2 region, the Portuguese isolate grouped
with isolates of M. luci, M. ethiopica and M. hispanica, which limits
the confidence of this region for M. luci diagnosis, and its
differentiation from other species with morphological similarities. The
M. luci pathogenicity to potato was also assessed in 16 commercial
cultivars and compared with M. chitwoodi, considered to be a quarantine
RKN species by EPPO. All potato cultivars were susceptible to both
Meloidogyne species with gall indices of 5 and higher reproduction
factor values ranging from 12.5 to 122.3, which suggests that M. luci
may constitute a potential threat to potato production. In the present
study, M. luci is reported for the first time attacking potato in
Portugal.
BibTeX:
@article{ISI:000422998000011,
  author = {Maleita, C. and Esteves, I. and Cardoso, J. M. S. and Cunha, M. J. and Carneiro, R. M. D. G. and Abrantes, I.},
  title = {Meloidogyne luci, a new root-knot nematode parasitizing potato in Portugal},
  journal = {PLANT PATHOLOGY},
  year = {2018},
  volume = {67},
  number = {2},
  pages = {366-376},
  doi = {{10.1111/ppa.12755}}
}
Lopes S, Fausto R and Khriachtchev L ({2018}), "Formic acid dimers in a nitrogen matrix", JOURNAL OF CHEMICAL PHYSICS., JAN 21, {2018}. Vol. {148}({3})
Abstract: Formic acid (HCOOH) dimers are studied by infrared spectroscopy in a
nitrogen matrix and by ab initio calculations. We benefit from the use
of a nitrogen matrix where the lifetime of the higherenergy (cis)
conformer is very long (similar to 11 h vs. 7 min in an argon matrix).
As a result, in a nitrogen matrix, a large proportion of the cis
conformer can be produced by vibrational excitation of the lower-energy
(trans) conformer. Three trans-trans, four trans-cis, and three cis-cis
dimers are found in the experiments. The spectroscopic information on
most of these dimers is enriched compared to the previous studies in an
argon matrix. The cis-cis dimers of ordinary formic acid (without
deuteration) are reported here for the first time. Several
conformational processes are obtained using selective excitation by
infrared light, some of them also for the first time. In particular, we
report on the formation of cis-cis dimers upon vibrational excitation of
trans-cis dimers. Tunneling decays of several dimers have been detected
in the dark. The tunneling decay of cis-cis dimers of formic acid as
well as the stabilization of cis units in cis-cis dimers is also
observed for the first time. Published by AIP Publishing.
BibTeX:
@article{ISI:000423029200011,
  author = {Lopes, Susy and Fausto, Rui and Khriachtchev, Leonid},
  title = {Formic acid dimers in a nitrogen matrix},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2018},
  volume = {148},
  number = {3},
  doi = {{10.1063/1.5010417}}
}
Moreira R, Vaz R, Portugal A, Gil-Lalaguna N, Luis Sanchez J and Bimbela F ({2018}), "Gasification of Charcoal in Air, Oxygen, and Steam Mixtures over a gamma-Al2O3 Fluidized", ENERGY & FUELS., JAN, {2018}. Vol. {32}({1}), pp. {406-415}.
Abstract: Charcoal was gasified using air and oxygen as well as with mixtures of
oxygen and steam, aiming to produce a gas stream with high hydrogen
content. The effects of the equivalence ratio (ER) and steam-to-carbon
ratio (S/C) on carbon conversion, producer gas yield, gas heating value,
and composition as well as on the apparent energy efficiency (AEE) of
the process were studied. The gasification experiments were performed in
a laboratory-scale fluidized bed rig working at 1173 K and atmospheric
pressure and using gamma-Al2O3 as bed material. Results showed that, on
a N-2-free basis, the composition of the producer gas obtained by
gasification with air and pure oxygen were comparable when using the
same ER Furthermore, carbon fraction converted into gas improved when ER
was increased from 0.25 up to 0.35, as well as when the S/C was
increased to 0.625. The highest producer gas yield was obtained using ER
= 0.35 and S/C = 0.625, while the highest hydrogen concentration in the
produced gas was achieved using ER = 0.25 and S/C = 0.625. The highest
hydrogen yield (0.412 N m(3)/kg charcoal) and the highest AEE (33.43
were achieved by using S/C = 0.625 and ER = 0.3 (oxygen). The
autothermal gasification of the charcoal was possible in the
experimental rig used in this work by selecting ER = 0.3 and S/C = 0.5,
allowing the production of a gas with a heating value of 8.3 MJ/Nm(3)
while reducing the carbon conversion into gas to 49.4 wt %.
BibTeX:
@article{ISI:000423253200043,
  author = {Moreira, Rui and Vaz, Rui and Portugal, Antonio and Gil-Lalaguna, Noemi and Luis Sanchez, Jose and Bimbela, Fernando},
  title = {Gasification of Charcoal in Air, Oxygen, and Steam Mixtures over a gamma-Al2O3 Fluidized},
  journal = {ENERGY & FUELS},
  year = {2018},
  volume = {32},
  number = {1},
  pages = {406-415},
  doi = {{10.1021/acs.energyfuels.7b02257}}
}
Nobre Maleita CM, Costa SR and Abrantes I ({2018}), "Laimaphelenchus suberensis sp nov associated with Quercus suber in Portugal", EUROPEAN JOURNAL OF PLANT PATHOLOGY., MAR, {2018}. Vol. {150}({3}), pp. {747-758}.
Abstract: Laimaphelenchus suberensis sp. nov. obtained from declining Quercus
suber trees of Herdade da Gouveia de Baixo, Alentejo, Portugal, is
described and illustrated based on morphological, biometrical and
molecular characters. The diagnosis of Laimaphelenchus species has been
commonly based on the presence or absence of a vulval flap and on the
shape structure of the tail tip. The species described here has been
included in the Laimaphelenchus group without vulval flap, and can be
distinguished from morphologically similar species by its tail tip shape
structure that has a stalk-like terminus and three diffuse tubercles
with 4-6 finger-like protrusions. For the molecular analyses, the
mitochondrial DNA region from the cytochrome oxidase subunit I (mtCOI),
the D2-D3 expansion segments of the large subunit (LSU) and small
subunit (SSU) of rRNA gene were amplified and sequenced. Sequences of L.
suberensis sp. nov. clustered separately from all Laimaphelenchus spp.
with available sequences in Genbank, confirming its identification as a
new species. This is the second report of the genus Laimaphelenchus in
Portugal, associated with Q. suber: L. heidelbergi and L. suberensis sp.
nov.
BibTeX:
@article{ISI:000423351600017,
  author = {Nobre Maleita, Carla Maria and Costa, Sofia R. and Abrantes, Isabel},
  title = {Laimaphelenchus suberensis sp nov associated with Quercus suber in Portugal},
  journal = {EUROPEAN JOURNAL OF PLANT PATHOLOGY},
  year = {2018},
  volume = {150},
  number = {3},
  pages = {747-758},
  doi = {{10.1007/s10658-017-1324-4}}
}
Lamy-Mendes A, Silva RF and Duraes L ({2018}), "Advances in carbon nanostructure-silica aerogel composites: a review", JOURNAL OF MATERIALS CHEMISTRY A., JAN 28, {2018}. Vol. {6}({4}), pp. {1340-1369}.
Abstract: Silica aerogels are amorphous materials with remarkable properties, such
as very high porosity and specific surface area, and low bulk density
and thermal conductivity. However, the potential applications of these
materials are limited as they exhibit poor mechanical strength.
Nevertheless, silica aerogels allow easy incorporation of different
compounds into their structure, enabling the production of materials
with distinct characteristics from those of the native silica aerogels.
The addition of particles, polymers or fibers, for improving the
mechanical, optical or thermal properties has been extensively
investigated by several authors in the last decade. A relatively recent
alternative is their modification with carbon nanomaterials, which
include carbon nanotubes, carbon nanofibers, graphene and carbon
aerogels. These nanostructures have well-known characteristics, such as
high electrical conductivity and high mechanical strength. The
combination of these carbon materials with silica aerogels can lead to
new materials with unique electrochemical performance, and thermal and
adsorption properties that can be useful in several fields such as
electronics, insulation and wastewater treatment. This paper presents a
literature review on the synthesis of composite systems containing
silica aerogels and carbon nanostructures, and describes their new
properties and applications. Examples are the treatment of oily water
and removal of heavy metals from wastewater, as well as their
application as thermal insulators or anode materials. Along with these
new properties, very promising results in mechanical reinforcement were
already observed with the inclusion of carbon nanostructures in silica
aerogel matrices, but there is still room for further developments in
this regard.
BibTeX:
@article{ISI:000423466100003,
  author = {Lamy-Mendes, Alyne and Silva, Rui F. and Duraes, Luisa},
  title = {Advances in carbon nanostructure-silica aerogel composites: a review},
  journal = {JOURNAL OF MATERIALS CHEMISTRY A},
  year = {2018},
  volume = {6},
  number = {4},
  pages = {1340-1369},
  doi = {{10.1039/c7ta08959g}}
}
Prata AI, Coimbra P and Eugenia Pina M ({2018}), "Preparation of dexamethasone ophthalmic implants: a comparative study of in vitro release profiles", PHARMACEUTICAL DEVELOPMENT AND TECHNOLOGY. Vol. {23}({3}), pp. {218-224}.
Abstract: Diseases affecting the posterior segment of the eye are the most common
cause of visual disorders in industrialized countries. This scenario has
encouraged the development of new treatment modalities for these
diseases, such as drug loaded implants with prolonged drug release. The
aim of the present work was to create a polymeric based biodegradable
ophthalmic implant for the delivery of dexamethasone. For this purpose,
we prepared and compared the in vitro release profiles of dexamethasone
ophthalmic implants produced by two methods: melting casting and solvent
casting. The type of the biodegradable polymer used - poly
(-caprolactone) (PCL) and poly(lactic acid) (PLA); the drug loading
(10% and 25 w/w), the molecular weight of PCL (37kDa and 14kDa) and
the form of the drug (dexamethasone and dexamethasone disodium
phosphate) were also investigated. The results show that the preparation
method has little influence on the obtained release profiles, being the
type of polymer the most significant factor affecting the release
profiles; nonetheless, a better distribution of dexamethasone was
obtained for the devices prepared by melting casting.
BibTeX:
@article{ISI:000423579200002,
  author = {Prata, Ana I. and Coimbra, Patricia and Eugenia Pina, M.},
  title = {Preparation of dexamethasone ophthalmic implants: a comparative study of in vitro release profiles},
  journal = {PHARMACEUTICAL DEVELOPMENT AND TECHNOLOGY},
  year = {2018},
  volume = {23},
  number = {3},
  pages = {218-224},
  doi = {{10.1080/10837450.2017.1306560}}
}
Apostolo RFG, Bazso G, Ogruc-Ildiz G, Tarczay G and Fausto R ({2018}), "Near-infrared in situ generation of the higher-energy trans conformer of tribromoacetic acid: Observation of a large-scale matrix-site changing mediated by conformational conversion", JOURNAL OF CHEMICAL PHYSICS., JAN 28, {2018}. Vol. {148}({4})
Abstract: The first observation of the higher-energy conformer of tribromoacetic
acid (trans-TBAA) is reported. The conformer was produced in cryogenic
matrices (Ar, Kr, and N-2) by in situ selective narrowband near-infrared
excitation of the lower-energy cis-TBAA conformer and characterized both
structurally and vibrationally. The novel trans-TBAA conformer is shown
to spontaneously decay to the most stable cis-TBAA form in all studied
matrix media, by tunneling, and the measured decay rates in the
different matrices were compared with those of the trans conformers of
other carboxylic acids in similar experimental conditions. In the N-2
matrix, where trans-TBAA establishes a specific stabilizing
intermolecular interaction with the host N-2 molecules via its OH group
and is about 11 times more stable than in rare gas matrices, the effect
of changing the irradiation wavenumber within the 2 nu OH absorption
profile was investigated in detail. An interesting phenomenon of
matrix-site changing mediated by conformational conversion was observed
in the N-2 matrix: vibrational excitation of cis-TBAA in the 2 nu OH
wavenumber range predominantly converts the molecules located in a
specific ``matrix site'' into trans-TBAA; then, relaxation (by
tunneling) of the produced higher-energy conformer back to the cis form
populates almost exclusively another ``matrix site.'' The experimental
studies received support from quantum chemistry calculations, which
allowed a detailed characterization of the relevant regions of the
potential energy surface of the molecule and the detailed assignment of
the infrared spectra of the two conformers in the various matrices.
Published by AIP Publishing.
BibTeX:
@article{ISI:000424015400025,
  author = {Apostolo, Rui F. G. and Bazso, Gabor and Ogruc-Ildiz, Gulce and Tarczay, Gyorgy and Fausto, Rui},
  title = {Near-infrared in situ generation of the higher-energy trans conformer of tribromoacetic acid: Observation of a large-scale matrix-site changing mediated by conformational conversion},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2018},
  volume = {148},
  number = {4},
  doi = {{10.1063/1.5010288}}
}
Pina J, Alnady M, Eckert A, Scherf U and Seixas de Melo JS ({2018}), "Alternating donor-acceptor indigo-cyclopentadithiophene copolymers: competition between excited state conformational relaxation, energy transfer and excited state proton transfer", MATERIALS CHEMISTRY FRONTIERS., FEB 1, {2018}. Vol. {2}({2}), pp. {281-290}.
Abstract: A comprehensive characterization of the electronic excited states of an
alternating donor-acceptor indigo-[didodecyl-cyclopentadithiophene]
copolymer (IndC(12)CPDT) together with a model compound (with one indigo
unit and two C12CPDT units) was undertaken. The two chromophoric units
of the copolymer, indigo and C12CPDT, were independently investigated.
The study encompasses qualitative absorption, fluorescence,
phosphorescence emission and transient singlet-singlet and
triplet-singlet difference spectra, together with quantitative
measurements of quantum yields and lifetimes. The excited state dynamics
of the trimeric model compound and copolymer was investigated in
solution and in the solid state. Namely the competition of conformation
relaxation processes with energy transfer/migration between the
didodecyl-cyclopentadithiophene moiety (donor) and indigo (acceptor)
units, together with the occurrence of fast excited state proton
transfer (ESPT, from the N-H to the C=O group of indigo units), was
observed. Our results demonstrate that ESPT and intrachain energy
transfer are competitive processes in the IndC(12)CPDT copolymer excited
state both in solution and in the solid state while conformational
relaxation was found to be absent.
BibTeX:
@article{ISI:000424050300010,
  author = {Pina, Joao and Alnady, Mohamed and Eckert, Anika and Scherf, Ullrich and Seixas de Melo, J. Sergio},
  title = {Alternating donor-acceptor indigo-cyclopentadithiophene copolymers: competition between excited state conformational relaxation, energy transfer and excited state proton transfer},
  journal = {MATERIALS CHEMISTRY FRONTIERS},
  year = {2018},
  volume = {2},
  number = {2},
  pages = {281-290},
  doi = {{10.1039/c7qm00439g}}
}
Vareda JP, Lamy-Mendes A and Duraes L ({2018}), "A reconsideration on the definition of the term aerogel based on current drying trends", MICROPOROUS AND MESOPOROUS MATERIALS., MAR 1, {2018}. Vol. {258}, pp. {211-216}.
Abstract: Kistler, in his original definition, stated that aerogels are obtained
from gels in which the pore liquid is replaced by air with moderate
shrinkage of the matrix. However, aerogels have been commonly seen as
materials that are obtained at supercritical drying (SCD) condition, as
this is typically the only one generating minimal impact on the porous
structure. Other approaches to dry the gels have been introduced long
ago, though their employment meant that the gel would suffer substantial
changes during drying. Current developments in drying procedures have
allowed to dry monolithic gels with a much more moderate impact on the
porous matrix without SCD. In this article, several works where
monolithic materials dried with non-supercritical conditions are
presented and some of their properties are compared against typical
properties of aerogels. It is found that many of these feature
aerogel-like properties. Based on these findings, a critical reflection
on the definitions of aerogels is presented and the suitability of the
terms aerogel, xerogel and cryogel is discussed. Aerogels should
designate materials derived from gels that are dried with a confirmed
moderate impact on the solid network, regardless of the drying approach
used. As such, Kistler's definition is the most suited even today.
Instead of using a qualitative view of the impact that the solid network
suffers during drying, the relevant structural and performance
properties of the material must be determined, as well as those of the
SCD-dried counterpart, for comparative validation regarding the type of
material. (C) 2017 Elsevier Inc. All rights reserved.
BibTeX:
@article{ISI:000424184800022,
  author = {Vareda, Joao P. and Lamy-Mendes, Alyne and Duraes, Luisa},
  title = {A reconsideration on the definition of the term aerogel based on current drying trends},
  journal = {MICROPOROUS AND MESOPOROUS MATERIALS},
  year = {2018},
  volume = {258},
  pages = {211-216},
  doi = {{10.1016/j.micromeso.2017.09.016}}
}
Sousa AF, Guigo N, Pozycka M, Delgado M, Soares J, Mendonca PV, Coelho JFJ, Sbirrazzuoli N and Silvestre AJD ({2018}), "Tailored design of renewable copolymers based on poly(1,4-butylene 2,5-furandicarboxylate) and poly(ethylene glycol) with refined thermal properties", POLYMER CHEMISTRY., FEB 14, {2018}. Vol. {9}({6}), pp. {722-731}.
Abstract: In the recent years, search for innovative polymers derived from
renewable resources resulted in an intense research and development of
2,5-furandicarboxylic acid-based polyesters. Special emphasis has been
placed in high-performance polyesters, such as the poly(1,4-butylene
2,5-furandicarboxylate) (PBF)-based structures. In this study, both
thermal and crystallisation-thermal properties of PBF have been enlarged
simply by the incorporation of other renewable soft moieties in the
polymer structure, namely, poly(ethylene glycol) (PEG) moieties. In
particular, these novel copolymers can be designed to show some
advantageous processing features as revealed by the lower melting
temperature (in particular, it could be 107 degrees C) and higher
thermal stability (up to 352-380 degrees C) as compared with PBF.
Moreover, fast scanning calorimetric (FSC) studies of these novel
copolymers indicated that crystallisation could be prevented even using
relatively slow cooling rates (e.g., 0.1 degrees C s(-1)). The judicious
selection and balance between hard PBF and soft PEG units enabled a
segmented copolymer behaviour.
BibTeX:
@article{ISI:000424279100005,
  author = {Sousa, A. F. and Guigo, N. and Pozycka, M. and Delgado, M. and Soares, J. and Mendonca, P. V. and Coelho, J. F. J. and Sbirrazzuoli, N. and Silvestre, A. J. D.},
  title = {Tailored design of renewable copolymers based on poly(1,4-butylene 2,5-furandicarboxylate) and poly(ethylene glycol) with refined thermal properties},
  journal = {POLYMER CHEMISTRY},
  year = {2018},
  volume = {9},
  number = {6},
  pages = {722-731},
  doi = {{10.1039/c7py01627a}}
}
Feyer V, Prince KC, Coreno M, Melandri S, Maris A, Evangelisti L, Caminati W, Giuliano BM, Kjaergaard HG and Carravetta V ({2018}), "Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone", JOURNAL OF PHYSICAL CHEMISTRY LETTERS., FEB 1, {2018}. Vol. {9}({3}), pp. {521-526}.
Abstract: We have performed core level photoemission spectroscopy of gaseous
acetylacetone, its fully deuterated form, and two derivatives,
benzoylacetone and dibenzoylmethane. These molecules show intramolecular
hydrogen bonds, with a proton located in a double-well potential, whose
barrier height is different for the three compounds. This has allowed us
to examine the effect of the double-well potential on photoemission
spectra. Two distinct O 1s core hole peaks are observed, previously
assigned to two chemical states of oxygen. We provide an alternative
assignment of the double-peak structure of O 1s spectra by taking full
account of the extended nature of the wave function associated with the
nuclear motion of the proton, the shape of the ground and final state
potentials in which the proton is located, and the nonzero temperature
of the samples. The peaks are explained in terms of an unusual
FranckCondon factor distribution.
BibTeX:
@article{ISI:000424315900011,
  author = {Feyer, Vitaliy and Prince, Kevin C. and Coreno, Marcello and Melandri, Sonia and Maris, Assimo and Evangelisti, Luca and Caminati, Walther and Giuliano, Barbara M. and Kjaergaard, Henrik G. and Carravetta, Vincenzo},
  title = {Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY LETTERS},
  year = {2018},
  volume = {9},
  number = {3},
  pages = {521-526},
  doi = {{10.1021/acs.jpclett.7b03175}}
}
Enache TA, Chiorcea-Paquim A-M and Oliveira-Brett AM ({2018}), "Amyloid Beta Peptide VHHQ, KLVFF, and IIGLMVGGVV Domains Involved in Fibrilization: AFM and Electrochemical Characterization", ANALYTICAL CHEMISTRY., FEB 6, {2018}. Vol. {90}({3}), pp. {2285-2292}.
Abstract: The time-dependent structural modifications and oxidation behavior of
specifically chosen five short amyloid beta (A beta) peptides, A
beta(1-16), A beta(1-28), A beta(10-20), A beta(12-28), and A
beta(17-42), fragments of the complete human A beta(1-40) peptide, were
investigated by atomic force microscopy (AFM) and voltammetry. The
objective was to determine the influence of different A beta domains
(VHHQ that contains electroactive histidine H residues, KLVFF that is
the peptide hydrophobic aggregation core, and IIGLMVGGVV that is the
C-terminus hydrophobic region), and of A beta peptide hydrophobicity, in
the fibrilization mechanism. The short A beta peptides absence of
aggregation or the time-dependent aggregation mechanisms, at room
temperature, in free chloride media, within the time window from 0 to 48
h, were established by AFM via changes in their adsorption morphology,
and by differential pulse voltammetry, via modifications of the amino
acid residues oxidation peak currents. The first oxidation peak was of
tyrosine Y residue and the second peak was of histidine H and methionine
M residues oxidation. A correlation between the presence of an intact
highly hydrophobic KLVFF aggregation core and the time-dependent changes
on the A beta peptides aggregation was found. The hydrophobic C-terminal
domain IIGLMVGGVV, present in the A beta(1-40) peptide, also contributed
to accelerate the formation of A beta(1-40) peptide aggregates and
fibrils.
BibTeX:
@article{ISI:000424730600111,
  author = {Enache, Teodor Adrian and Chiorcea-Paquim, Ana-Maria and Oliveira-Brett, Ana Maria},
  title = {Amyloid Beta Peptide VHHQ, KLVFF, and IIGLMVGGVV Domains Involved in Fibrilization: AFM and Electrochemical Characterization},
  journal = {ANALYTICAL CHEMISTRY},
  year = {2018},
  volume = {90},
  number = {3},
  pages = {2285-2292},
  doi = {{10.1021/acs.analchem.7b04686}}
}
Guillen MG, Gamez F, Roales J, Lopes-Costa T, Pinto SMA, Calvete MJF, Pereira MM and Pedrosa JM ({2018}), "Molecular-based selection of porphyrins towards the sensing of explosives in the gas phase", SENSORS AND ACTUATORS B-CHEMICAL., MAY 1, {2018}. Vol. {260}, pp. {116-124}.
Abstract: In this work, we have used thin films of the multiporphyrin,
1,3-di[5-(3-hydroxyphenyl)-10,15,20-(triphenyl)porphyrin]-2-(5-(3-hydr
oxy-phenyl)-10,15,20-(triphenyl)porphyrin)-2-methylpropane(Triad), its
monomer 5-(3-hydroxyphenyl)-10,15,20-triphenylporphyrin (TPPOH) and the
simple porphyrin 5,10,15,20-tetraphenyl-porphyrin (TPP), to detect
explosive vapors through fluorescence spectroscopy. UV-vis spectroscopy
has been used to analyze the degree of molecular aggregation and
stability of the porphyrins in the films. The comparison between the
three macrocycles has shown that even though the porphyrin Triad can
reduce the molecular aggregation and gain stability in films prepared by
spin coating in comparison with TPP films, TPPOH forms the least
aggregated and most stable films over the porphyrins used in this work.
Absorbance response of porphyrins films towards explosive vapors has
been analyzed through their exposure to 2,4-dinitrotoluene (DNT) as
testing vapor, featuring relatively small and slow spectral changes.
Moreover, these absorbance responses have made evident the detrimental
effect of molecular aggregation over the sensing capabilities of the
porphyrins. However, exposure of porphyrins films to DNT,
1,3-dinitrobenzene (DNB) and 2,4,6-trinitrotoluene (TNT) has resulted in
a fast, intense, reversible and repetitive quenching of the fluorescence
in all cases, with the monomeric TPPOH exhibiting the best sensing
performance among the three compounds. Surprisingly, TPP has shown a
relatively large and fast fluorescence response that indicates that
aggregation may not affect much the sensing capabilities of porphyrins
in terms of fluorescence responses, in contrast to the absorbance
responses. This fact has been explained by the lack of emission of H and
J-aggregates in the porphyrin films. Finally, although the Triad has
featured the slowest quenching response compared to the other two
porphyrins, its quenching percentage is in some extent dependent on the
type of nitroaromatic, which could be interpreted as a possible ability
of Triad to respond more selectively towards explosive vapors. (c) 2018
Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000424884300013,
  author = {Guillen, Maria G. and Gamez, Francisco and Roales, Javier and Lopes-Costa, Tania and Pinto, Sara M. A. and Calvete, Mario J. F. and Pereira, Mariette M. and Pedrosa, Jose M.},
  title = {Molecular-based selection of porphyrins towards the sensing of explosives in the gas phase},
  journal = {SENSORS AND ACTUATORS B-CHEMICAL},
  year = {2018},
  volume = {260},
  pages = {116-124},
  doi = {{10.1016/j.snb.2017.12.163}}
}
Chiorcea-Paquim A-M, Eritja R and Maria Oliveira-Brett A ({2018}), "Electrochemical and AFM Characterization of G-Quadruplex Electrochemical Biosensors and Applications", JOURNAL OF NUCLEIC ACIDS.
Abstract: Guanine-rich DNA sequences are able to form G-quadruplexes, being
involved in important biological processes and representing smart
self-assembling nanomaterials that are increasingly used in DNA
nanotechnology and biosensor technology. G-quadruplex electrochemical
biosensors have received particular attention, since the electrochemical
response is particularly sensitive to the DNA structural changes from
single-stranded, double-stranded, or hairpin into a G-quadruplex
configuration. Furthermore, the development of an increased number of
G-quadruplex aptamers that combine the G-quadruplex stiffness and
self-assembling versatility with the aptamer high specificity of binding
to a variety of molecular targets allowed the construction of biosensors
with increased selectivity and sensitivity. This review discusses the
recent advances on the electrochemical characterization, design, and
applications of G-quadruplex electrochemical biosensors in the
evaluation of metal ions, G-quadruplex ligands, and other small organic
molecules, proteins, and cells. The electrochemical and atomic force
microscopy characterization of G-quadruplexes is presented. The
incubation time and cations concentration dependence in controlling the
G-quadruplex folding, stability, and nanostructures formation at carbon
electrodes are discussed. Different G-quadruplex electrochemical
biosensors design strategies, based on the DNA folding into a
G-quadruplex, the use of G-quadruplex aptamers, or the use of
hemin/G-quadruplex DNAzymes, are revisited.
BibTeX:
@article{ISI:000424941700001,
  author = {Chiorcea-Paquim, Ana-Maria and Eritja, Ramon and Maria Oliveira-Brett, Ana},
  title = {Electrochemical and AFM Characterization of G-Quadruplex Electrochemical Biosensors and Applications},
  journal = {JOURNAL OF NUCLEIC ACIDS},
  year = {2018},
  doi = {{10.1155/2018/5307106}}
}
Varandas AJC and Rocha CMR ({2018}), "C-n(n=2-4): current status", PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES., MAR 13, {2018}. Vol. {376}({2115})
Abstract: The major aspects of the C-2, C-3 and C-4 elemental carbon clusters are
surveyed. For C-2, a brief analysis of its current status is presented.
Regarding C-3, the most recent results obtained in our group are
reviewed with emphasis on modelling its potential energy surface which
is particularly complicated due to the presence of multiple conical
intersections. As for C-4, the most stable isomeric forms of both
triplet and singlet spin states and their possible interconversion
pathways are examined afresh by means of accurate ab initio
calculations. The main strategies for modelling the ground triplet C-4
potential are also discussed. Starting from a truncated cluster
expansion and a previously reported DMBE form for C-3, an approximate
four-body term is calibrated from the ab initio energies. The final
six-dimensional global DMBE form so obtained reproduces all known
topographical aspects while providing an accurate description of the C-4
linear-rhombic isomerization pathway. It is therefore commended for both
spectroscopic and reaction dynamics studies.
This article is part of the theme issue `Modern theoretical chemistry'.
BibTeX:
@article{ISI:000425048300002,
  author = {Varandas, A. J. C. and Rocha, C. M. R.},
  title = {C-n(n=2-4): current status},
  journal = {PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES},
  year = {2018},
  volume = {376},
  number = {2115},
  doi = {{10.1098/rsta.2017.0145}}
}
Morais ES, Mendonca PV, Coelho JFJ, Freire MG, Freire CSR, Coutinho JP and Silvestre AJD ({2018}), "Deep Eutectic Solvent Aqueous Solutions as Efficient Media for the Solubilization of Hardwood Xylans", CHEMSUSCHEM., FEB 22, {2018}. Vol. {11}({4}), pp. {753-762}.
Abstract: This work contributes to the development of integrated
lignocellulosic-based biorefineries by the pioneering exploitation of
hardwood xylans by solubilization and extraction in deep eutectic
solvents (DES). DES formed by choline chloride and urea or acetic acid
were initially evaluated as solvents for commercial xylan as a model
compound. The effects of temperature, molar ratio, and concentration of
the DES aqueous solutions were evaluated and optimized by using a
response surface methodology. The results obtained demonstrated the
potential of these solvents, with 328.23g L-1 of xylan solubilization
using 66.7 wt% DES in water at 80 degrees C. Furthermore, xylans could
be recovered by precipitation from the DES aqueous media in yields above
90%. The detailed characterization of the xylans recovered after
solubilization in aqueous DES demonstrated that 4-O-methyl groups were
eliminated from the 4-O-methylglucuronic acids moieties and uronic acids
(15 were cleaved from the xylan backbone during this process. The
similar M-w values of both pristine and recovered xylans confirmed the
success of the reported procedure. DES recovery in four additional
extraction cycles was also demonstrated. Finally, the successful
extraction of xylans from Eucalyptus globulus wood by using aqueous
solutions of DES was demonstrated.
BibTeX:
@article{ISI:000425730600013,
  author = {Morais, Eduarda S. and Mendonca, Patrcia V. and Coelho, Jorge F. J. and Freire, Mara G. and Freire, Carmen S. R. and Coutinho, Joao P. and Silvestre, Armando J. D.},
  title = {Deep Eutectic Solvent Aqueous Solutions as Efficient Media for the Solubilization of Hardwood Xylans},
  journal = {CHEMSUSCHEM},
  year = {2018},
  volume = {11},
  number = {4},
  pages = {753-762},
  doi = {{10.1002/cssc.201702007}}
}
Ivanov MS, Khomchenko VA, Salimian M, Nikitin T, Kopyl S, Buryakov AM, Mishina ED, Salehli F, Marques PAAP, Goncalves G, Fausto R, Paixao JA and Kholkin AL ({2018}), "Self-assembled diphenylalanine peptide microtubes covered by reduced graphene oxide/spiky nickel nanocomposite: An integrated nanobiomaterial for multifunctional applications", MATERIALS & DESIGN., MAR 15, {2018}. Vol. {142}, pp. {149-157}.
Abstract: In this work we report macroscopic integration of reduced graphene oxide
decorated by nickel nanoparticles (rGO/Ni) with self-assembled
diphenylalanine (FF) peptide microtubes (PMTs). The rGO/Ni nanocomposite
forms planar electrode-like structure on the FF PMT surface and improves
its mechanical and physical characteristics, as evidenced by the
electron and scanning probe microscopy techniques. In particular, the
enhancement of helical structural stability and stiffness of PMTs in the
presence of rGO/Ni has been found. The interaction between rGO/Ni and FF
PMTs modifies electromechanical properties of the microtubes, so that a
large radial piezoresponse untypical of the pristine FF PMTs appears.
Furthermore, the introduction of rGO/Ni enhances electrical conductivity
of FF PMTs. The energy diagram of the PMT/rGO/Ni structure suggests an
easy path for the optical conversion and light energy harvesting. The
technical approach considered in this work opens up a new perspective
for the fabrication of macroscopic-scale integrated rGO/Ni and FF PMTs
allowing a variety of functional bio-nanostructures to be designed. (c)
2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000425878200017,
  author = {Ivanov, M. S. and Khomchenko, V. A. and Salimian, M. and Nikitin, T. and Kopyl, S. and Buryakov, A. M. and Mishina, E. D. and Salehli, F. and Marques, P. A. A. P. and Goncalves, G. and Fausto, R. and Paixao, J. A. and Kholkin, A. L.},
  title = {Self-assembled diphenylalanine peptide microtubes covered by reduced graphene oxide/spiky nickel nanocomposite: An integrated nanobiomaterial for multifunctional applications},
  journal = {MATERIALS & DESIGN},
  year = {2018},
  volume = {142},
  pages = {149-157},
  doi = {{10.1016/j.matdes.2018.01.018}}
}
Tome LIN, Baiao V, da Silva W and Brett CMA ({2018}), "Deep eutectic solvents for the production and application of new materials", APPLIED MATERIALS TODAY., MAR, {2018}. Vol. {10}, pp. {30-50}.
Abstract: The search for both new and sophisticated materials that meet the needs
of the modern era, and for sustainable eco-efficient processes, has
raised deep eutectic solvents (DES) to a prominent position. Research
focused on the use of these solvents - highly advantageous in economic,
practical, and environmental terms - for the creation of innovative
materials has been growing fast, and a very large number of publications
reporting the use of DES as valuable alternatives to overcome the
limitations of conventional solvents, and even ionic liquids, has been
published. DES have proved to offer tremendous opportunities and have
opened new perspectives to produce novel and refined materials.
This review focuses on recent advances concerning these new materials
and on the practices that have been developed employing DES as solvents.
The definition, preparation and unique properties of DES are first
addressed, followed by a more extensive description of their
applications in polymer, metal deposition and nanomaterial science and
sensing technologies. Their impact in the production processes and in
the properties of the materials obtained, as well as their key role as
designer solvents, is highlighted. (C) 2017 Elsevier Ltd. All rights
reserved.
BibTeX:
@article{ISI:000425881700005,
  author = {Tome, Luciana I. N. and Baiao, Vanessa and da Silva, Wanderson and Brett, Christopher M. A.},
  title = {Deep eutectic solvents for the production and application of new materials},
  journal = {APPLIED MATERIALS TODAY},
  year = {2018},
  volume = {10},
  pages = {30-50},
  doi = {{10.1016/j.apmt.2017.11.005}}
}
Gins G, Van Impe JFM and Reis MS ({2018}), "Finding the optimal time resolution for batch-end quality prediction: MRQP - A framework for multi-resolution quality prediction", CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS., JAN 15, {2018}. Vol. {172}, pp. {150-158}.
Abstract: Batch-end quality prediction is of paramount importance in industries
producing high added-value products. However, all available methods
hereto only use raw data at its native resolution. This paper proposes a
new multi resolution quality prediction (MRQP) methodology for batch-end
quality, which exploits structured correlation in both the time and
variables dimensions. The implementation of this methodology results in
a more parsimonious and robust model structure, with a predictive
performance bounded to be at least as good as the current standard
approach. The implementation of MRQP is illustrated in three different
case studies, where improvements over the standard single-resolution
approach were found to be in the range of 1050%. From an
interpretation standpoint, multi-resolution models are more robust with
respect to the selection of too many predictors, facilitating the
identification of key process variables, and providing information on
the process time scales that influence final product quality, which can
be further exploited for diagnosis, control, and optimization.
BibTeX:
@article{ISI:000426026400016,
  author = {Gins, Geert and Van Impe, Jan F. M. and Reis, Marco S.},
  title = {Finding the optimal time resolution for batch-end quality prediction: MRQP - A framework for multi-resolution quality prediction},
  journal = {CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS},
  year = {2018},
  volume = {172},
  pages = {150-158},
  doi = {{10.1016/j.chemolab.2017.12.006}}
}
Pinto C and Sergio Seixas de Melo J ({2018}), "The molecules of color in Portuguese postage stamps (1857-1909)", PURE AND APPLIED CHEMISTRY., MAR, {2018}. Vol. {90}({3}), pp. {435-445}.
Abstract: The nature of the pigments or dyes used to dye the first Portuguese
postage stamps has remained unknown until now. In this work, a study has
been made of the inks used for red, rose, purple and orange colors in a
selected number of Portuguese postage stamps from the period 1857 to
1909. This is based on analysis involving a variety of techniques (X-ray
fluorescence, UV-Vis spectroscopy, HPLC-MS/HPLC-DAD, steady and time
resolved fluorescence). It was found that the inks included, among
others, the inorganic pigments cinnabar (HgS), lead oxide (Pb3O4) and
chromate (PbCrO4), lead sulphide (PbS), and the organic compounds
carminic acid and Eosin Y. The study demonstrated a non-destructive
analysis method for identification of two molecules of color involving
the UV-Vis (for carminic acid and Eosin Y) and fluorescence spectra,
together with quantum yields and lifetimes (for Eosin Y).
BibTeX:
@article{ISI:000426361700003,
  author = {Pinto, Catarina and Sergio Seixas de Melo, J.},
  title = {The molecules of color in Portuguese postage stamps (1857-1909)},
  journal = {PURE AND APPLIED CHEMISTRY},
  year = {2018},
  volume = {90},
  number = {3},
  pages = {435-445},
  doi = {{10.1515/pac-2017-0701}}
}
Silva BMA, Vicente S, Cunha S, Silva C, Coelho JFJ and Simoes S ({2018}), "Critical process parameters of orodispersible films (ODFs)", INTERNATIONAL JOURNAL OF PHARMACEUTICS., FEB 5, {2018}. Vol. {536}({2, SI}), pp. {507}.
BibTeX:
@article{ISI:000426460500026,
  author = {Silva, Branca M. A. and Vicente, Silvia and Cunha, Sofia and Silva, Claudia and Coelho, Jorge F. J. and Simoes, Sergio},
  title = {Critical process parameters of orodispersible films (ODFs)},
  journal = {INTERNATIONAL JOURNAL OF PHARMACEUTICS},
  year = {2018},
  volume = {536},
  number = {2, SI},
  pages = {507},
  doi = {{10.1016/j.ijpharm.2017.08.034}}
}
Cabral LIL, Bras EM, Henriques MSC, Marques C, Frija LMT, Barreira L, Paixao JA, Fausto R and Cristiano MLS ({2018}), "Synthesis, Structure, and Cytotoxicity of a New Sulphanyl-Bridged Thiadiazolyl-Saccharinate Conjugate: The Relevance of S center dot center dot center dot N Interaction", CHEMISTRY-A EUROPEAN JOURNAL., MAR 2, {2018}. Vol. {24}({13}), pp. {3251-3262}.
Abstract: Reports showing that the copper concentration is considerably higher in
neoplasms than in normal tissues prompted the need to develop selective
copper chelators. We disclosed recently that some N-linked
tetrazole-saccharinates bind selectively to copper, forming complexes
that are highly cytotoxic towards cancer cells. Because
tetrazole-saccharinates are photolabile, due to the photoreactivity of
tetrazoles, we proposed thiadiazolyl-saccharinates as an alternative.
Herein we describe the synthesis, structure, and monomeric
photochemistry of a sulphanyl-bridged thiadiazolyl-saccharinate,
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulphanyl]-1,2-benzothiazole
1,1-dioxide ( MTSB). The monomeric structure, charge density analysis,
and characteristic infrared spectrum of MTSB were investigated
theoretically, using quantum chemical calculations, and also
experimentally, using matrix-isolation infrared spectroscopy. The
crystal structure was investigated by combining X-ray crystallography
with infrared and Raman spectroscopies. Results show that the structure
of isolated MTSB is similar to that found in the crystal, with an S
center dot center dot center dot N interaction clearly contributing to
the structure of the molecule and of the crystal. Matrix irradiation
revealed a high photostability of MTSB, compared to parent
tetrazole-saccharinates and to the 5-methyl-1,3,4-thiadiazole building
block, emphasizing the photostabilizing effect of the saccharyl system.
Finally, in vitro toxicity assays of MTSB showed a copper
concentration-dependent toxicity against cancer cells, without affecting
normal cells. In particular, MTSB was most effective towards the hepatic
( HepG2), neuroblastoma ( SH-SY5), and lymphoma cell lines ( U937).
Thus, MTSB represents a promising lead for cancer chemotherapy based on
chelating agents.
BibTeX:
@article{ISI:000426495100027,
  author = {Cabral, Lilia I. L. and Bras, Elisa M. and Henriques, Marta S. C. and Marques, Catia and Frija, Luis M. T. and Barreira, Luisa and Paixao, Jose Antonio and Fausto, Rui and Cristiano, Maria Lurdes S.},
  title = {Synthesis, Structure, and Cytotoxicity of a New Sulphanyl-Bridged Thiadiazolyl-Saccharinate Conjugate: The Relevance of S center dot center dot center dot N Interaction},
  journal = {CHEMISTRY-A EUROPEAN JOURNAL},
  year = {2018},
  volume = {24},
  number = {13},
  pages = {3251-3262},
  doi = {{10.1002/chem.201705319}}
}
Lacorte S, Luis S, Gomez-Canela C, Sala-Comorera T, Courtier A, Roig B, Oliveira-Brett AM, Joannis-Cassan C, Ignacio Aragones J, Poggio L, Noguer T, Lima L, Barata C and Calas-Blanchard C ({2018}), "Pharmaceuticals released from senior residences: occurrence and risk evaluation", ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH., MAR, {2018}. Vol. {25}({7, SI}), pp. {6095-6106}.
Abstract: One of the main pursuits, yet most difficult, in monitoring studies is
to identify the sources of environmental pollution. In this study, we
have identified health-care facilities from south European countries as
an important source of pharmaceuticals in the environment. We have
estimated that compounds consumed in by the elderly and released from
effluents of senior residences can reach river waters at a concentration
higher than 0.01 mu g/L, which is the European Medicines Agency (EMA)
threshold for risk evaluation of pharmaceuticals in surface waters. This
study has been based on five health institutions in Portugal, Spain, and
France, with 52 to 130 beds. We have compiled the pharmaceuticals
dispensed on a daily base and calculated the consumption rates. From
54.9 to 1801 g of pharmaceuticals are consumed daily, with laxatives,
analgesics, antiepileptics, antibiotics, and antidiabetic agents being
the main drug families administered. According to excretion rates,
dilution in the sewerage system, and elimination in wastewater treatment
plants, macrogol, metformin, paracetamol, acetylcysteine, amoxicillin,
and gabapentin, among others, are expected to reach river waters.
Finally, we discuss the risk management actions related to the discharge
of pharmaceuticals from senior residences to surface waters.
BibTeX:
@article{ISI:000426571000003,
  author = {Lacorte, Silvia and Luis, Silvia and Gomez-Canela, Cristian and Sala-Comorera, Teresa and Courtier, Audrey and Roig, Benoit and Oliveira-Brett, Ana Maria and Joannis-Cassan, Claire and Ignacio Aragones, Juan and Poggio, Lucia and Noguer, Thierry and Lima, Luisa and Barata, Carlos and Calas-Blanchard, Carole},
  title = {Pharmaceuticals released from senior residences: occurrence and risk evaluation},
  journal = {ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH},
  year = {2018},
  volume = {25},
  number = {7, SI},
  pages = {6095-6106},
  doi = {{10.1007/s11356-017-9755-1}}
}
Mendes JP, Gois JR, Trino ASM, Catalao F, Serra AC and Coelho JFJ ({2018}), "The influence of using sodium dithionite as SARA agent in miniemulsion ATRP", JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY., APR 15, {2018}. Vol. {56}({8}), pp. {879-888}.
Abstract: The supplemental activator and reducing agent atom transfer radical
polymerization (SARA ATRP) of butyl acrylate (nBA) and styrene (Sty)
using miniemulsion is reported for the first time. The polymerization
was carried out in the presence of Cu(II)Br-2-based catalytic systems
using EHA(6)TREN or BPMODA* and sodium dithionite (Na2S2O4) as SARA
agent. Kinetic data revealed a controlled polymerization for both
monomers, with a very stringent control over the molecular weight
distribution (D1.2) but low monomer conversion. Reaction conditions were
optimized in an attempt to understand the kinetics of polymerization,
aiming to increase the final monomer conversion while maintaining the
control over the polymerization. Self-chain extension reactions revealed
low chain end fidelity, which corroborate the impossibility of
increasing monomer conversion even after the judicious variation of the
main polymerization parameters (monomers, surfactant, deactivator, and
Na2S2O4 concentrations, and its method of addition). The data presented
suggest a particular feature of Na2S2O4 in these polymerization systems
involving the significant formation of dead chains ends, which has never
been observed for any other reported system using this SARA agent. In
contrast, control ARGET miniemulsion experiments under the same reaction
conditions and using ascorbic acid as reducing agent allowed to achieve
high monomer conversions. (c) 2018 Wiley Periodicals, Inc. J. Polym.
Sci., Part A: Polym. Chem. 2018, 56, 879-888
BibTeX:
@article{ISI:000426734100006,
  author = {Mendes, Joana P. and Gois, Joana R. and Trino, Andreia S. M. and Catalao, Francisco and Serra, Armenio C. and Coelho, Jorge F. J.},
  title = {The influence of using sodium dithionite as SARA agent in miniemulsion ATRP},
  journal = {JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY},
  year = {2018},
  volume = {56},
  number = {8},
  pages = {879-888},
  doi = {{10.1002/pola.28964}}
}
Seabra IJ, Chim RB, Salgueiro P, Braga MEM and de Sousa HC ({2018}), "Influence of solvent additives on the aqueous extraction of tannins from pine bark: potential extracts for leather tanning", JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY., APR, {2018}. Vol. {93}({4}), pp. {1169-1182}.
Abstract: BACKGROUND: Pine bark, which represents approximately 10 to 20% in
weight of the tree trunk, is an abundant and low cost agro-industrial
waste. In order to obtain condensed tannin-rich pine bark extracts (for
future application in leather tanning/retanning processes), conventional
aqueous extractions were performed, varying the type and amount of the
solvent additive: sodium hydroxide (0.5, 1.0 and 1.5 w/v), formic
acid (0.5, 1.0 and 1.5 v/v) and ethanol (5, 10 and 15 v/v).
Extractions were performed with and without the addition of sodium
sulfite (1.0 w/v).
RESULTS: The most favorable solvent additive in terms of total phenolics
and condensed tannins was ethanol: extracts achieved 34.8% of gallic
acid equivalents and 62.8% of catechin monohydrate equivalents.
Moreover, the favorable pH values (similar to 3.5) of the resultant
aqueous solutions and their relatively low viscosities are suitable for
subsequent tanning applications.
CONCLUSIONS: The results of this study suggest that the high added-value
aqueous extracts of Pinus pinaster bark, which were achieved with small
amounts of ethanol, have appropriate characteristics for leather
tanning, and therefore they may be used as eco-friendly tanning agents
to partially replace chromium salts, thus reducing some of the
environmental impacts typically associated with the leather industry.
(C) 2017 Society of Chemical Industry
BibTeX:
@article{ISI:000426859900025,
  author = {Seabra, Ines J. and Chim, Rita B. and Salgueiro, Paul and Braga, Mara E. M. and de Sousa, Herminio C.},
  title = {Influence of solvent additives on the aqueous extraction of tannins from pine bark: potential extracts for leather tanning},
  journal = {JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY},
  year = {2018},
  volume = {93},
  number = {4},
  pages = {1169-1182},
  doi = {{10.1002/jctb.5478}}
}
Gaspar MC, Fonseca DA, Antunes MJ, Frigerio C, Gomes NGM, Vieira M, Santos AE, Cruz MT, Cotrim MD and Campos MG ({2018}), "Polyphenolic characterisation and bioactivity of an Oxalis pes-caprae L. leaf extract", NATURAL PRODUCT RESEARCH. Vol. {32}({6}), pp. {732-738}.
Abstract: The present work is focused on the characterisation of the polyphenolic
content of an Oxalis pes-caprae L. leaf extract and on the evaluation of
its bioactivity with particular interest on its vascular activity and
antioxidant potential. The polyphenolic content was characterised by
HPLC-DAD and LC-MS/MS. The vascular activity was evaluated according to
the influence on the serotonergic and adrenergic systems of the human
internal mammary artery (HIMA). Antioxidant and neuroprotective studies
were also conducted. Several luteolin and apigenin derivatives were
identified as main constituents of the extract, which did not present
any contractile effect nor had any effect on the serotonergic system of
HIMA. However, it showed antagonistic effect on the adrenergic system,
inhibiting the contraction to noradrenaline (reduction of 58.44% of
maximum contraction). The extract showed antioxidant activity and
standardised luteolin and apigenin derivatives showed neuroprotective
potential, particularly homoorientin.
[GRAPHICS]
.
BibTeX:
@article{ISI:000426942800018,
  author = {Gaspar, Marisa C. and Fonseca, Diogo A. and Antunes, Manuel J. and Frigerio, Christian and Gomes, Nelson G. M. and Vieira, M. and Santos, Armanda E. and Cruz, Maria T. and Cotrim, Maria D. and Campos, Maria G.},
  title = {Polyphenolic characterisation and bioactivity of an Oxalis pes-caprae L. leaf extract},
  journal = {NATURAL PRODUCT RESEARCH},
  year = {2018},
  volume = {32},
  number = {6},
  pages = {732-738},
  doi = {{10.1080/14786419.2017.1335728}}
}
Alagia A, Jorge AF, Avino A, Cova TFGG, Crehuet R, Grijalvo S, Pais AACC and Eritja R ({2018}), "Exploring PAZ/3 `-overhang interaction to improve siRNA specificity. A combined experimental and modeling study", CHEMICAL SCIENCE., FEB 28, {2018}. Vol. {9}({8}), pp. {2074-2086}.
Abstract: The understanding of the dynamical and mechanistic aspects that lie
behind siRNA-based gene regulation is a requisite to boost the
performance of siRNA therapeutics. A systematic experimental and
computational study on the 3'-overhang structural requirements for the
design of more specific and potent siRNA molecules was carried out using
nucleotide analogues differing in structural parameters, such as sugar
constraint, lack of nucleobase, distance between the phosphodiester
backbone and nucleobase, enantioselectivity, and steric hindrance. The
results established a set of rules governing the siRNA-mediated
silencing, indicating that the thermodynamic stability of the 5'-end is
a crucial determinant for antisense-mediated silencing but is not
sufficient to avoid sense-mediated silencing. Both theoretical and
experimental approaches consistently evidence the existence of a direct
connection between the PAZ/3'-overhang binding affinity and siRNA's
potency and specificity. An overall description of the systems is thus
achieved by atomistic simulations and free energy calculations that
allow us to propose a robust and self-contained procedure for studying
the factors implied in PAZ/3'-overhang siRNA interactions. A higher RNAi
activity is associated with a moderate-to-strong PAZ/3'-overhang
binding. Contrarily, lower binding energies compromise siRNA potency,
increase specificity, and favor siRNA downregulation by Ago2-independent
mechanisms. This work provides in-depth details for the design of
powerful and safe synthetic nucleotide analogues for substitution at the
3'-overhang, enabling some of the intrinsic siRNA disadvantages to be
overcome.
BibTeX:
@article{ISI:000427091500004,
  author = {Alagia, Adele and Jorge, Andreia F. and Avino, Anna and Cova, Tania F. G. G. and Crehuet, Ramon and Grijalvo, Santiago and Pais, Alberto A. C. C. and Eritja, Ramon},
  title = {Exploring PAZ/3 `-overhang interaction to improve siRNA specificity. A combined experimental and modeling study},
  journal = {CHEMICAL SCIENCE},
  year = {2018},
  volume = {9},
  number = {8},
  pages = {2074-2086},
  doi = {{10.1039/c8sc00010g}}
}
Pereira NAM, Laranjo M, Pina J, Oliveira ASR, Ferreira JD, Sanchez-Sanchez C, Casalta-Lopes J, Goncalves AC, Sarmento-Ribeiro AB, Pineiro M, Sergio Seixas de Melo J, Botelho MF and Pinho e Melo TMVD ({2018}), "Advances on photodynamic therapy of melanoma through novel ring-fused 5,15-diphenylchlorins", EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY., FEB 25, {2018}. Vol. {146}, pp. {395-408}.
Abstract: The synthesis, photophysical behaviour and photosensitization ability of
novel 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-fused
5,15-diphenylchlorins against melanoma cells are described. All studied
chlorins were found to be extremely active against melanoma cell lines
A375 showing IC50 values below 20 nM. Furthermore, a dihydroxymethyl
diphenylchlorin was identified as an excellent candidate to allow
modulating of different types of cell death, apoptosis vs. necrosis, by
varying its concentration. This can be explored as a tool to improve the
effectiveness of PDT since inflammatory response resulting from necrotic
cell death after PDT can activate the antitumor immune response with
implications also regarding the vascular damage. This feature combined
with very low cytotoxicity against human melanoma cells in the absence
of light activation and against human fibroblast HFF-1 cells makes this
chlorin a candidate of choice as a photosensitizer for PDT. A
comprehensive photophysical investigation including the determination of
quantum yields for fluorescence, singlet oxygen sensitization and
internal conversion, lifetimes and rate constants of all the excited
state deactivation processes has been undertaken. (C) 2018 Elsevier
Masson SAS. All rights reserved.
BibTeX:
@article{ISI:000427310700031,
  author = {Pereira, Nelson A. M. and Laranjo, Mafalda and Pina, Joao and Oliveira, Andreia S. R. and Ferreira, Joao Dias and Sanchez-Sanchez, Carles and Casalta-Lopes, Joao and Goncalves, Ana Cristina and Sarmento-Ribeiro, Ana Bela and Pineiro, Marta and Sergio Seixas de Melo, J. and Botelho, Maria Filomena and Pinho e Melo, Teresa M. V. D.},
  title = {Advances on photodynamic therapy of melanoma through novel ring-fused 5,15-diphenylchlorins},
  journal = {EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY},
  year = {2018},
  volume = {146},
  pages = {395-408},
  doi = {{10.1016/j.ejmech.2017.12.093}}
}
Gobi S, Crandall PB, Maksyutenko P, Forstel M and Kaiser RI ({2018}), "Accessing the Nitromethane (CH3NO2) Potential Energy Surface in Methanol (CH3OH)-Nitrogen Monoxide (NO) Ices Exposed to Ionizing Radiation: An FTIR and PI-ReTOF-MS Investigation", JOURNAL OF PHYSICAL CHEMISTRY A., MAR 8, {2018}. Vol. {122}({9}), pp. {2329-2343}.
Abstract: (D-3-)Methanol-nitrogen monoxide (CH3OH/CD3OH-NO) ices were exposed to
ionizing radiation to facilitate the eventual determination of the
CH3NO2 potential energy surface (PES) in the condensed phase. Reaction
intermediates and products were monitored via infrared spectroscopy
(FTIR) and photoionization reflectron time-of-flight mass spectrometry
(PI-ReTOF-MS) during the irradiation and temperature controlled
desorption (TPD) phase, respectively. Distinct photoionization energies
were utilized to discriminate the isomer(s) formed in these processes.
The primary methanol radiolysis products were the methoxy (CH3O) and
hydroxymethyl (CH2OH) radicals along with atomic hydrogen. The former
was found to react barrierlessly with nitrogen monoxide resulting in the
formation of cis- and trans-methyl nitrite (CH3ONO), which is the most
abundant product that can be observed in the irradiated samples. On the
other hand, the self-recombination of hydroxymethyl radicals yielding
ethylene glycol (HO(CH2)(2)OH) and glycerol (HOCH2CH2(OH)CH2OH) is
preferred over the recombination with nitrogen monoxide to
nitrosomethanol (HOCH2NO).
BibTeX:
@article{ISI:000427331100002,
  author = {Gobi, Sandor and Crandall, Parker B. and Maksyutenko, Pavlo and Forstel, Marko and Kaiser, Ralf I.},
  title = {Accessing the Nitromethane (CH3NO2) Potential Energy Surface in Methanol (CH3OH)-Nitrogen Monoxide (NO) Ices Exposed to Ionizing Radiation: An FTIR and PI-ReTOF-MS Investigation},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2018},
  volume = {122},
  number = {9},
  pages = {2329-2343},
  doi = {{10.1021/acs.jpca.7b12235}}
}
Gomes JF, Quinta-Ferreira ME, Costa R, Quinta-Ferreira RM and Martins RC ({2018}), "Paraben degradation using catalytic ozonation over volcanic rocks", ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH., MAR, {2018}. Vol. {25}({8, SI}), pp. {7346-7357}.
Abstract: Parabens are widely used as antimicrobial and preservatives in
pharmaceutical and personal care products and are continuously reaching
the water streams. Conventional wastewater treatments are proven
inefficient on the removal of this kind of contaminants from wastewater.
Therefore, catalytic ozonation appears as a suitable option, due to the
oxidant power of ozone and its high capacity of hydroxyl radical
generation in the presence of a suitable catalyst. The main drawback of
catalytic ozonation is related with the choice of stable and active
catalysts at low cost. On this way, two volcanic rocks were tested to
enhance the removal of a mixture of parabens by ozonation, improving
their degradation. Indeed, catalytic ozonation with volcanic rock
allowed total paraben degradation using a transferred ozone dose (TOD)
of 55 mg/L which corresponds to a reduction of about threefold the
amount of TOD comparatively with single ozonation (170 mg/L of TOD). Due
to the presence of semiconductors on volcanic rock composition, the
effect of UVA irradiation on paraben degradation was analyzed. The
neutral and basic conditions enhanced catalytic ozonation comparatively
to acid conditions. Higher pH values allowed a total methylparaben
degradation with 35 mg O-3/L, whereas for low pH values, 55 mg O-3/L was
required. The use of a radical scavenger proven that hydroxyl radicals
are the main responsible for paraben degradation with catalytic
ozonation. This was confirmed through the analysis of the by-products,
where 4-hydroxybenzoic acid, 3,4-dihydroxybenzoic acid (3,4-diHBA),
2,4-dihydroxybenzoic acid, and hydroquinone were quantified.
BibTeX:
@article{ISI:000427398200025,
  author = {Gomes, Joo F. and Quinta-Ferreira, Maria Emilia and Costa, Raquel and Quinta-Ferreira, Rosa M. and Martins, Rui C.},
  title = {Paraben degradation using catalytic ozonation over volcanic rocks},
  journal = {ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH},
  year = {2018},
  volume = {25},
  number = {8, SI},
  pages = {7346-7357},
  doi = {{10.1007/s11356-017-1025-8}}
}
Grijalvo S, Alagia A, Jorge AF and Eritja R ({2018}), "Covalent Strategies for Targeting Messenger and Non-Coding RNAs: An Updated Review on siRNA, miRNA and antimiR Conjugates", GENES., FEB, {2018}. Vol. {9}({2})
Abstract: Oligonucleotide-based therapy has become an alternative to classical
approaches in the search of novel therapeutics involving gene-related
diseases. Several mechanisms have been described in which demonstrate
the pivotal role of oligonucleotide for modulating gene expression.
Antisense oligonucleotides (ASOs) and more recently siRNAs and miRNAs
have made important contributions either in reducing aberrant protein
levels by sequence-specific targeting messenger RNAs (mRNAs) or
restoring the anomalous levels of non-coding RNAs (ncRNAs) that are
involved in a good number of diseases including cancer. In addition to
formulation approaches which have contributed to accelerate the presence
of ASOs, siRNAs and miRNAs in clinical trials; the covalent linkage
between non-viral vectors and nucleic acids has also added value and
opened new perspectives to the development of promising nucleic
acid-based therapeutics. This review article is mainly focused on the
strategies carried out for covalently modifying siRNA and miRNA
molecules. Examples involving cell-penetrating peptides (CPPs),
carbohydrates, polymers, lipids and aptamers are discussed for the
synthesis of siRNA conjugates whereas in the case of miRNA-based drugs,
this review article makes special emphasis in using antagomiRs, locked
nucleic acids (LNAs), peptide nucleic acids (PNAs) as well as
nanoparticles. The biomedical applications of siRNA and miRNA conjugates
are also discussed.
BibTeX:
@article{ISI:000427518700020,
  author = {Grijalvo, Santiago and Alagia, Adele and Jorge, Andreia F. and Eritja, Ramon},
  title = {Covalent Strategies for Targeting Messenger and Non-Coding RNAs: An Updated Review on siRNA, miRNA and antimiR Conjugates},
  journal = {GENES},
  year = {2018},
  volume = {9},
  number = {2},
  doi = {{10.3390/genes9020074}}
}
Arim AL, Cecilio DFM, Quina MJ and Gando-Ferreira LM ({2018}), "DEVELOPMENT AND CHARACTERIZATION OF PINE BARK WITH ENHANCED CAPACITY FOR UPTAKING CR(III) FROM AQUEOUS SOLUTIONS", CANADIAN JOURNAL OF CHEMICAL ENGINEERING., APR, {2018}. Vol. {96}({4}), pp. {855-864}.
Abstract: This work aims for the development and characterization of a new
biosorbent with enhanced capacity for recovery of Cr(III) from aqueous
solutions. The adsorbent was developed by chemical modification of pine
bark (Pinus pinaster) (PB). Initially, several chemical agents (HCl,
H2SO4, HNO3, H3PO4, citric acid, acetic acid, NaOH) were tested, but the
best results were obtained with NaOH. The adsorbent developed was
characterized regarding chemical composition and thermal behaviour
before and after chemical modification. Scanning electron microscopy
coupled with energy dispersive spectroscopy (SEM-EDS) showed the
morphology and the most relevant elements on the surface before and
after adsorption of Cr(III). Fourier transform infrared spectroscopy
(FTIR) revealed the important role of carboxylate groups in Cr(III)
uptake. The adsorption process was studied under different conditions,
namely for testing the particle size (in the ranges from 0.088 to 0.149
and 0.250 to 0.595 mm). The equilibrium isotherms showed that Cr(III)
adsorption is strongly dependent on particle size. According to the
Langmuir model, the maximum adsorption capacity of Cr(III) increased
from 17.15 to 31.40 mg/g as the particle range decreased. The
experimental Cr(III) removal efficiencies as a function of the adsorbent
dosage were well predicted by the mass balance equation for the batch
adsorption process coupled with the equilibrium isotherm.
BibTeX:
@article{ISI:000427738600004,
  author = {Arim, Aline L. and Cecilio, Daniela F. M. and Quina, Margarida J. and Gando-Ferreira, Licinio M.},
  title = {DEVELOPMENT AND CHARACTERIZATION OF PINE BARK WITH ENHANCED CAPACITY FOR UPTAKING CR(III) FROM AQUEOUS SOLUTIONS},
  journal = {CANADIAN JOURNAL OF CHEMICAL ENGINEERING},
  year = {2018},
  volume = {96},
  number = {4},
  pages = {855-864},
  doi = {{10.1002/cjce.23029}}
}
Martin-Ramos P, Maria TMR, Correa-Guimaraes A, Carrion-Prieto P, Hernandez-Navarro S and Martin-Gil J ({2018}), "Crude and refined oils from Elaeis guineensis: Facile characterization by FTIR and thermal analysis techniques", INTERNATIONAL JOURNAL OF FOOD PROPERTIES. Vol. {20}({3}), pp. {S2739-S2749}.
Abstract: From an industrial perspective, fast characterization of raw materials
provides an important tool for preventing manufacturing problems and
contributes to assure the quality of the final products. In this work,
several fast, cheap, and simple methods (Fourier transform infrared
spectroscopy (FTIR) and various thermoanalytical techniques) were used
for screening and characterization of crude and refined palm oils and
other palm-derived products. The FTIR spectra allowed for ready
distinction between mesocarp-derived products and those obtained from
the kernel. The same applied to high-temperature differential scanning
calorimetry (DSC) and differential thermal analysis (DTA) thermograms
and the low-temperature DSC curves, in which the peak values and the
presence or absence of certain peaks also permitted to differentiate
among the various oils and fractions. Correspondences of
mesocarp-derived oils with olein and kernel-derived oils with stearin
were confirmed by both analytical methods and from the crystallization
study. The relationship between the triglyceride composition and the
FTIR and thermal profiles of the various palm-derived products has
potential to be utilized as a facile quality control method in mill
plants and laboratories.
BibTeX:
@article{ISI:000427943700036,
  author = {Martin-Ramos, Pablo and Maria, Teresa M. R. and Correa-Guimaraes, Adriana and Carrion-Prieto, Paula and Hernandez-Navarro, Salvador and Martin-Gil, Jesus},
  title = {Crude and refined oils from Elaeis guineensis: Facile characterization by FTIR and thermal analysis techniques},
  journal = {INTERNATIONAL JOURNAL OF FOOD PROPERTIES},
  year = {2018},
  volume = {20},
  number = {3},
  pages = {S2739-S2749},
  doi = {{10.1080/10942912.2017.1372470}}
}
Lopes SMM, Novais JS, Costa DCS, Castro HC, Figueiredo AMS, Ferreira VF, Pinho e Melo TMVD and da Silva FdC ({2018}), "Hetero-Diels-Alder reactions of novel 3-triazolyl-nitrosoalkenes as an approach to functionalized 1,2,3-triazoles with antibacterial profile", EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY., JAN 1, {2018}. Vol. {143}, pp. {1010-1020}.
Abstract: The generation and reactivity of 3-triazolyl-nitrosoalkenes are reported
for the first time. The study showed that hetero-Diels-Alder reaction of
these heterodienes is an interesting synthetic strategy to
functionalized 1,2,3-triazoles, including 1,2,3-triazolyl-pyrroles,
1,2,3-triazolyl-dipyrromethanes and 1,2,3-triazolyl-indoles. The
evaluation of the antibacterial profile against Gram-positive and
Gramnegative strains revealed the new 5,5'-diethyldipyrromethane bearing
a side chain incorporating a triazole and oxime moieties. The
antibacterial profile detected was within the Clinical and Laboratory
Standard Institute (CLSI) range and against important Staphylococcus
species including Methicillin-resistant strain (S. aureus ATCC 25923, S.
epidermidis ATCC 12228 and S. simulans ATCC 27851 and MRSA).
Interestingly, this new 1,2,3-triazole presented hemocompatibility and
low in silico toxicity profile similar to antibiotics current in use. It
also has an usual antibiofilm activity against MRSA, which reinforced
its potential as a new antibacterial prototype. (C) 2017 Elsevier Masson
SAS. All rights reserved.
BibTeX:
@article{ISI:000428216700083,
  author = {Lopes, Susana M. M. and Novais, Juliana S. and Costa, Dora C. S. and Castro, Helena C. and Figueiredo, Agnes Marie S. and Ferreira, Vitor F. and Pinho e Melo, Teresa M. V. D. and da Silva, Fernando de Carvalho},
  title = {Hetero-Diels-Alder reactions of novel 3-triazolyl-nitrosoalkenes as an approach to functionalized 1,2,3-triazoles with antibacterial profile},
  journal = {EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY},
  year = {2018},
  volume = {143},
  pages = {1010-1020},
  doi = {{10.1016/j.ejmech.2017.11.052}}
}
Martelo LM, Fonseca SM, Marques AT, Burrows HD, Valente AJM, Justino LLG, Scherf U, Pradhan S and Song Q ({2018}), "Effects of Charge Density on Photophysics and Aggregation Behavior of Anionic Fluorene-Arylene Conjugated Polyelectrolytes", POLYMERS., MAR, {2018}. Vol. {10}({3})
Abstract: Three anionic fluorene-based alternating conjugated polyelectrolytes
(CPEs) have been synthesized that have 9,9-bis(4-phenoxy-butylsulfonate)
fluorene-2,7-diyl and 1,4-phenylene (PBS-PFP), 4,4-biphenylene
(PBS-PFP2), or 4,4 `'-p-terphenylene (PBS-PFP3) groups, and the effect
of the length of the oligophenylene spacer on their aggregation and
photophysics has been studied. All form metastable dispersions in water,
but can be solubilized using methanol, acetonitrile, or dioxane as
cosolvents. This leads to increases in their emission intensities and
blue shifts in fluorescence maxima due to break-up of aggregates. In
addition, the emission maximum shifts to the blue and the loss of
vibronic structure are observed when the number of phenylene rings is
increased. Debsity Functional Theory (DFT) calculations suggest that
this is due to increasing conformational flexibility as the number of
phenylene rings increases. This is supported by increasing amplitude in
the fast component in the fluorescence decay. The nonionic surfactant
n-dodecylpentaoxyethylene glycol ether (C12E5) also breaks up
aggregates, as seen by changes in fluorescence intensity and maximum.
However, the loss in vibrational structure is less pronounced in this
case, possibly due to a more rigid environment in the mixed
surfactant-CPE aggregates. Further information on the aggregates formed
with C12E5 was obtained by electrical conductivity measurements, which
showed an initial increase in specific conductivity upon addition of
surfactants, while at higher surfactant/CPE molar ratios a plateau was
observed. The specific conductance in the plateau region decreased in
the order PBS-PFP3 < PBS-PFP2 < PBS-PFP, in agreement with the change in
charge density on the CPE. The reverse process of aggregate formation
has been studied by injecting small volumes of solutions of CPEs
dissolved at the molecular level in a good solvent system (50%
methanol-water) into the poor solvent, water. Aggregation was monitored
by changes in both fluorescence and light scattering. The rate of
aggregation increases with hydrophobicity and concentration of sodium
chloride but is only weakly dependent on temperature.
BibTeX:
@article{ISI:000428388200032,
  author = {Martelo, Liliana M. and Fonseca, Sofia M. and Marques, Ana T. and Burrows, Hugh D. and Valente, Artur J. M. and Justino, Licinia L. G. and Scherf, Ullrich and Pradhan, Swapna and Song, Qiu},
  title = {Effects of Charge Density on Photophysics and Aggregation Behavior of Anionic Fluorene-Arylene Conjugated Polyelectrolytes},
  journal = {POLYMERS},
  year = {2018},
  volume = {10},
  number = {3},
  doi = {{10.3390/polym10030258}}
}
Gonzalez MM, Cardenas C, Rodriguez I J, Shubin L, Heidar-Zadeh F, Miranda-Quintana RA and Ayers PW ({2018}), "Quantitative Electrophilicity Measures", ACTA PHYSICO-CHIMICA SINICA. Vol. {34}({6}), pp. {662-674}.
Abstract: Quantitative correlation of several theoretical electrophilicity
measures over different families of organic compounds are examined
relative to the experimental values of Mayr et al. Notably, the ability
to predict these values accurately will help to elucidate the reactivity
and selectivity trends observed in charge-transfer reactions. A crucial
advantage of this theoretical approach is that it provides this
information without the need of experiments, which are often demanding
and time-consuming. Here, two different types of electrophilicity
measures were analyzed. First, models derived from conceptual density
functional theory (c-DFT), including Parr's original proposal and
further generalizations of this index, are investigated. For instance,
the approaches of Gazquez et al. and Chamorro et al. are considered,
whereby it is possible to distinguish between processes in which a
molecule gains or loses electrons. Further, we also explored two novel
electrophilicity definitions. On one hand, the potential of
environmental perturbations to affect electron incorporation into a
system is analyzed in terms of recent developments in c-DFT. These
studies highlight the importance of considering the molecular
surroundings when a consistent description of chemical reactivity is
needed. On the other hand, we test a new definition of electrophilicity
that is free from inconsistencies (so-called thermodynamic
electrophilicity). This approach is based on Parr's pioneering insights,
though it corrects issues present in the standard working expression for
the calculation of electrophilicity. Additionally, we use
machine-learning tools (i.e., symbolic regression) to identify the
models that best fit the experimental values. In this way, the best
possible description of the electrophilicity values in terms of
different electronic structure quantities is obtained. Overall, this
straightforward approach enables one to obtain good correlations between
the theoretical and experimental quantities by using the simple, yet
powerful, interpretative advantage of c-DFT methods. In general, we
observed that the correlations found at the HF/6-31G(d) level of theory
are of semi-quantitative value. To obtain more accurate results, we
showed that working with families of compounds with similar functional
groups is indispensable.
BibTeX:
@article{ISI:000428399800017,
  author = {Gonzalez, Marco Martinez and Cardenas, Carlos and Rodriguez, I, Juan and Liu Shubin and Heidar-Zadeh, Farnaz and Miranda-Quintana, Ramon Alain and Ayers, Paul W.},
  title = {Quantitative Electrophilicity Measures},
  journal = {ACTA PHYSICO-CHIMICA SINICA},
  year = {2018},
  volume = {34},
  number = {6},
  pages = {662-674},
  doi = {{10.3866/PKU.WHXB201711021}}
}
Vila Verde GM, Barros DA, Oliveira MS, Aquino GLB, Santos DM, de Paula JR, Dias LD, Pineiro M and Pereira MM ({2018}), "A Green Protocol for Microwave-Assisted Extraction of Volatile Oil Terpenes from Pterodon emarginatus Vogel. (Fabaceae)", MOLECULES., MAR, {2018}. Vol. {23}({3})
Abstract: Microwave-assisted extraction of volatile oils (MAE) potentially offers
a more efficient and bio-sustainable method than conventional extraction
by Clevenger apparatus (CE). This study aimed to optimise the MAE of the
volatile oil from Pterodon emarginatus fruits and characterise the
volatile compounds. A 2(3) full-factorial central composite design and
response surface methodology were used to evaluate the effects of time
(min), moisture ( and microwave power (W) on the extraction yield.
The process optimisation was based on the desirability function
approach. The reaction time and moisture conditions were standardised in
these analyses. The volatile oil composition was analysed by Gas
Chromatography/Mass Spectrometry (GC/MS) in order to compare techniques
extractions influences. Microwave irradiation showed excellent
performance for extraction of the volatile oil from Pterodon emarginatus
and there were some advantages in compare to conventional method with
respect to the time (14 times), energy (6 times), reagents amounts and
waste formation. About chemical composition presents significant
differences with the type of extraction. Caryophyllene (25.65 and
trans-alpha-bisabolol (6.24 were identified as major components in
MAE sample while caryophyllene (6.75 and gamma-elemene (7.02 are
the components with higher relative percentage in CE samples. The
microwaves assisted process shown an increase of economic interested
compounds present in volatile oil.
BibTeX:
@article{ISI:000428514100142,
  author = {Vila Verde, Giuliana M. and Barros, Diogo A. and Oliveira, Marilene Silva and Aquino, Gilberto L. B. and Santos, Danilo M. and de Paula, Jose Realino and Dias, Lucas D. and Pineiro, Marta and Pereira, Mariette M.},
  title = {A Green Protocol for Microwave-Assisted Extraction of Volatile Oil Terpenes from Pterodon emarginatus Vogel. (Fabaceae)},
  journal = {MOLECULES},
  year = {2018},
  volume = {23},
  number = {3},
  doi = {{10.3390/molecules23030651}}
}
Reis PM, Martins PJM, Martins RC, Gando-Ferreira LM and Quinta-Ferreira RM ({2018}), "Integrating Fenton's process and ion exchange for olive mill wastewater treatment and iron recovery", ENVIRONMENTAL TECHNOLOGY. Vol. {39}({3}), pp. {308-316}.
Abstract: A novel integrated methodology involving Fenton's process followed by
ion exchange (IE) was proposed for the treatment of olive mill
wastewater. Fenton's process was optimized and it was able to remove up
to 81% of chemical oxygen demand when pH 3.5, reaction time 1 h,
[Fe2+] = 50 mg L-1 and [Fe2+]/[H2O2] = 0.002 were applied. In
spite of the potential of this treatment approach, final iron removal
from the liquid typically entails pH increase and iron sludge
production. The integration of an IE procedure using Lewatit TP 207
resin was found to be able to overcome this important environmental
shortcoming. The resin showed higher affinity toward Fe3+ than to Fe2+.
However, the iron removal efficiency of an effluent coming from Fenton's
was independent of the type of the initial iron used in the process. The
presence of organic matter had no significant effect over the resin iron
removal efficiency. Even if some efficiency decrease was observed when a
high initial iron load was applied, the adsorbent mass quantity can be
easily adapted to reach the desired iron removal. The use of IE is an
interesting industrial approach able to surpass Fenton's peroxidation
drawback and will surely boost its full-scale application in the
treatment of bio-refractory effluents.
BibTeX:
@article{ISI:000428630200005,
  author = {Reis, Patricia M. and Martins, Pedro J. M. and Martins, Rui C. and Gando-Ferreira, Licinio M. and Quinta-Ferreira, Rosa M.},
  title = {Integrating Fenton's process and ion exchange for olive mill wastewater treatment and iron recovery},
  journal = {ENVIRONMENTAL TECHNOLOGY},
  year = {2018},
  volume = {39},
  number = {3},
  pages = {308-316},
  doi = {{10.1080/09593330.2017.1299797}}
}
Alves L, Lindman B, Klotz B, Bottcher A, Haake H-M and Antunes FE ({2018}), "On the rheology of mixed systems of hydrophobically modified polyacrylate microgels and surfactants: Role of the surfactant architecture", JOURNAL OF COLLOID AND INTERFACE SCIENCE., MAR 1, {2018}. Vol. {513}, pp. {489-496}.
Abstract: Hypothesis: The rheological control of suspensions is of key interest in
the formulation design. A chemically cross-linked hydrophobically
modified poly(acrylic acid) (HMCL-PAA), used as rheology modifier, is pH
sensitive and shows swelling behavior above a critical pH due to the
ionization of the acrylic acid groups. At low pH, HMCL-PAA suspensions
are liquid and turbid. The binding of surfactants to HMCL-PAA, at low pH
conditions, can result in significant changes on rheology and
transparency of the polymeric suspensions, due to the swelling of the
microgel particles.
Experiments: The influence of surfactants addition on the rheological
properties and transparency of HMCL-PAA suspensions was determined. A
systematic study was performed using different types of surfactants
(ionic, non-ionic and zwitterionic).
Findings: The gelation efficiency of HMCL-PAA suspensions at low pH is
strongly dependent on surfactant architecture: ionic surfactants are
found to be much more efficient than non-ionic or zwitterionic
surfactants. Ionic surfactants lead to a liquid-to-gel transition
accompanied by an increase of transparency of the suspensions. Among the
ionic surfactants, anionics show stronger interactions with the polymer.
Also the surfactant hydrophobicity is relevant; the more hydrophobic the
surfactant, the stronger is the binding to the polymer and thus the
larger the particle swelling. (C) 2017 Elsevier Inc. All rights
reserved.
BibTeX:
@article{ISI:000428834900053,
  author = {Alves, Luis and Lindman, Bjorn and Klotz, Bjorn and Bottcher, Axel and Haake, Hans-Martin and Antunes, Filipe E.},
  title = {On the rheology of mixed systems of hydrophobically modified polyacrylate microgels and surfactants: Role of the surfactant architecture},
  journal = {JOURNAL OF COLLOID AND INTERFACE SCIENCE},
  year = {2018},
  volume = {513},
  pages = {489-496},
  doi = {{10.1016/j.jcis.2017,11.047}}
}
Grenda K, Arnold J, Hunkeler D, Gamelas JAF and Rasteiro MG ({2018}), "Tannin-based Coagulants from Laboratory to Pilot Plant Scales for Coloured Wastewater Treatment", BIORESOURCES. Vol. {13}({2}), pp. {2727-2747}.
Abstract: Bark tannin extract from Acacia mearnsii (Mimosa ME) was modified at
laboratory and pilot plant scales via the Mannich condensation reaction
using formaldehyde and dimethylamine hydrochloride. Several conditions
were varied during the modification procedure (heating rate,
formaldehyde dosage, and Mannich solution activation time) to evaluate
their influence on the shear viscosity and shelf life of the resulting
products. It was possible to tune these properties with the reaction
conditions. Modified condensed tannins with five distinct shear
viscosities (30 cP to 430 cP) were selected to test the colour removal
of anionic (Duasyn Direct Red and Acid Black 2) and cationic (Methylene
Blue and Crystal Violet) dyes. The performance was monitored by
ultraviolet spectroscopy. Colour removal was studied over different pH
levels (1 to 14). Good decolouration results (85% to 96% reduction)
were obtained with the simultaneous introduction of other additives to
the process, which were bentonite and a cationic or anionic
polyacrylamide, with minimal dosages of the latter additives. An
improvement to decolouration performance with an increase in the
biocoagulant viscosity was typically observed. However, for practical
applications, modified condensed tannins with a lower viscosity may be
preferred because they exhibited a longer shelf life and presented
reasonable removal efficiencies.
BibTeX:
@article{ISI:000429205100042,
  author = {Grenda, Kinga and Arnold, Julien and Hunkeler, David and Gamelas, Jose A. F. and Rasteiro, Maria G.},
  title = {Tannin-based Coagulants from Laboratory to Pilot Plant Scales for Coloured Wastewater Treatment},
  journal = {BIORESOURCES},
  year = {2018},
  volume = {13},
  number = {2},
  pages = {2727-2747},
  doi = {{10.15376/biores.13.2.2727-2747}}
}
Corceiro VN, Bastos FC, Matias CM, Dionisio JC, Santos RM, Rosario LM, Quinta-Ferreira RM and Emilia Quinta-Ferreira M ({2018}), "Sulfamethoxazole induces zinc changes at hippocampal mossy fiber synapses from pregnant rats", GENERAL PHYSIOLOGY AND BIOPHYSICS., MAR, {2018}. Vol. {37}({2}), pp. {213-221}.
Abstract: The accumulation of intracellular ionic zinc and pharmaceutical
compounds, like the antibiotic sulfamethoxazole, may contribute to
various neuropathologies. Sulfamethoxazole and the drug trimethoprim,
are inhibitors of enzymes involved in the synthesis of tetrahydrofol ate
and also of carbonic anhydrases. The inhibition of the latter enzymes,
which are localized both intra- and extracellularly and have a key role
in pH regulation, causes alkalinization that is associated with higher
spontaneous transmitter release. Intense synaptic stimulation causes the
entry of released zinc into postsynaptic neurons, through glutamate
receptor channels or voltage dependent calcium channels. The aim of this
study was to evaluate the effect of sulfamethoxazole (180 mu M) on basal
postsynaptic zinc and to compare it with that caused by two depolarizing
media, containing high potassium or tetraethylammonium, which may induce
long term synaptic plasticity. The studies were performed in brain
slices from gestating rats, at the mossy fiber synapses from hippocampal
CA3 area, using the zinc indicator Newport Green. In the presence of KCl
(20 mM) and sulfamethoxazole (180 mu W) the zinc signals were enhanced,
unlike in tetraethylammonium (25 mM). After sulfamethoxazole the
tetraethylammonium evoked zinc signal had reduced amplitude. Thus, the
data suggests that sulfamethoxazole enhances transmitter release
affecting synaptic zinc physiology.
BibTeX:
@article{ISI:000429506600010,
  author = {Corceiro, Vanessa N. and Bastos, Fatima C. and Matias, Carlos M. and Dionisio, Jose C. and Santos, Rosa M. and Rosario, Luis M. and Quinta-Ferreira, Rosa M. and Emilia Quinta-Ferreira, M.},
  title = {Sulfamethoxazole induces zinc changes at hippocampal mossy fiber synapses from pregnant rats},
  journal = {GENERAL PHYSIOLOGY AND BIOPHYSICS},
  year = {2018},
  volume = {37},
  number = {2},
  pages = {213-221},
  doi = {{10.4149/gpb\_2017037}}
}
Simoes MG, Hugo A, Alves P, Perez PF, Gomez-Zavaglia A and Simoes PN ({2018}), "Long term stability and interaction with epithelial cells of freeze-dried pH-responsive liposomes functionalized with cholesterol-poly(acrylic acid)", COLLOIDS AND SURFACES B-BIOINTERFACES., APR 1, {2018}. Vol. {164}, pp. {50-57}.
Abstract: Liposomes are exceptional carriers for therapeutic drug delivery.
However, they generally suffer from poor cell penetration, low half-life
in bloodstream and loss of functionality during storage. To overcome
these problems some strategies can be applied, such as functionalization
with polymers and the use of protective molecules during dehydration
processes.
This work reports a complete study about the stability, including
freeze-drying in the presence of trehalose, storage and internalization
into HEp-2 cells, of stable formulations of pH sensitive
polymer-liposome complexes (PLC) composed of soybean lecithin and
crosslinked/non-crosslinked poly(acrylic acid) with a cholesterol
end-group (CHO-PAA).
The results showed that the average hydrodynamic particle size of the
complexes persisted unaffected for approximately 75 days after
freeze-drying in the presence of 10% w/v trehalose. The efficiency of
calcein encapsulation and release profiles in physiologic conditions
exhibited no significant alterations when stored for 0 and I month, and
for 2 and 3 months of storage the calcein release increased with time.
The stored complexes were efficiently uptaken into HEp-2-cells, as
determined by confocal microscopy. In all cases, the percentage of
viable cells was above 90 as determined by the
3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay,
indicating no potential toxicity. Finally, transepithelial transport
assays demonstrated that both fresh and 2 months-stored complexes could
transport their calcein content through HEp-2 monolayers over time. (C)
2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000429762100007,
  author = {Simoes, M. G. and Hugo, A. and Alves, P. and Perez, P. F. and Gomez-Zavaglia, A. and Simoes, P. N.},
  title = {Long term stability and interaction with epithelial cells of freeze-dried pH-responsive liposomes functionalized with cholesterol-poly(acrylic acid)},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {164},
  pages = {50-57},
  doi = {{10.1016/j.colsurfb.2018.01.018}}
}
Bras EM and Fausto R ({2018}), "Controlled light-driven switching in 2-thiobenzimidazole", JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY., APR 15, {2018}. Vol. {357}, pp. {185-192}.
Abstract: The optically-controllable reversible single-molecule photoswitching in
2-thiobenzimidazole (C7H6N2S; 2TBI) is experimentally demonstrated.
Monomers of the target compound were isolated in low temperature argon
matrices and investigated by infrared spectroscopy. After matrix
deposition, only the thione tautomer of the compound was observed. Such
result is in accordance with the predicted relative energy of the two
tautomers (thione and thiol forms; Delta E(thiol-thione).44.6 kJ
mol(-1), as obtained at the DFT (B3LYP)/6-311 + +C(d,p) level of
approximation). In situ irradiation of the initially deposited matrix at
lambda = 307 nm, using an UV tunable narrowband light source, led to
conversion of the thione form of 2TBI into the thiol tautomer. In turn,
subsequent irradiation at lambda = 246 nm resulted in the reverse,
photoconversion, demonstrating that the two tautomers can be selectively
interconverted through optical control. Noteworthy, both photoprocesses
take place without simultaneous significant photodecomposition of the
compound, thus making this chemical system a promising candidate for
acting as a molecular switch. The observed phototautomerizations are
rationalized in terms of the Photo Induced hydrogen-atom
Detachment-Association (PIDA) mechanism. (C) 2018 Elsevier B.V. All
rights reserved.
BibTeX:
@article{ISI:000429763200021,
  author = {Bras, Elisa M. and Fausto, Rui},
  title = {Controlled light-driven switching in 2-thiobenzimidazole},
  journal = {JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY},
  year = {2018},
  volume = {357},
  pages = {185-192},
  doi = {{10.1016/j.jphotochem.2018.02.035}}
}
Arim AL, Neves K, Quina MJ and Gando-Ferreira LM ({2018}), "Experimental and mathematical modelling of Cr(III) sorption in fixed-bed column using modified pine bark", JOURNAL OF CLEANER PRODUCTION., MAY 10, {2018}. Vol. {183}, pp. {272-281}.
Abstract: This work aims to analyse the dynamic behavior of a fixed-bed column to
remove Cr(III) from a synthetic effluent The adsorbent was prepared by
mercerizing pine bark (MPB). The dynamic study of the sorption process
was based on the breakthrough curves obtained experimentally and
modelled by a mechanistic approach, empirical models and multivariate
regression analysis. The experimental results showed that the maximum
fraction of saturated bed (FSB) was 0.65 when the inlet concentration
was 100 mg/L, the height of the bed (H) 6.5 cm and the superficial
velocity (u(0)) 14.4 x 10(-2) cm/s. The mechanistic model includes
equilibrium parameters and the linear driving force (LDF) approach to
express the intraparticular mass transport. The prediction of the
experimental profiles was very acceptable, and the parameters used are
valuable for the further design of fixed-bed column. The fitting through
empirical models (Bohard-Adams, Thomas and Yoon-Nelson) are similar or
even better than the mechanistic model. Aiming at the optimization of
the column operation, a multivariate linear regression model (MRM) was
developed based on a full factorial design. Thus, relationships between
the variable responses FSB and Delta t(ads) (defined as the difference
between the breakthrough time and exhaustion time) and two input
variables (H and u(0)) were developed. This model was validated and used
to predict the optimal operating conditions to maximize FSB (0.65) and
minimize At Delta t(ads) (133 min). Finally, the regeneration of the
adsorbent was assessed using nitric acid. The MPB adsorbent tested
demonstrated a good capacity for uptaking Cr(III) from liquid effluents
in column configurations. (C) 2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000429763800026,
  author = {Arim, Aline L. and Neves, Kevin and Quina, Margarida J. and Gando-Ferreira, Licinio M.},
  title = {Experimental and mathematical modelling of Cr(III) sorption in fixed-bed column using modified pine bark},
  journal = {JOURNAL OF CLEANER PRODUCTION},
  year = {2018},
  volume = {183},
  pages = {272-281},
  doi = {{10.1016/j.jclepro.2018.02.094}}
}
Dias LD, Carrilho RMB, Henriques CA, Piccirillo G, Fernandes A, Rossi LM, Ribeiro MF, Calvete MJF and Pereira MM ({2018}), "A recyclable hybrid manganese(III) porphyrin magnetic catalyst for selective olefin epoxidation using molecular oxygen", JOURNAL OF PORPHYRINS AND PHTHALOCYANINES., APR, {2018}. Vol. {22}({4}), pp. {331-341}.
Abstract: The synthesis and characterization of a hybrid Mn(III)-porphyrin
magnetic nanocomposite is described. Moreover, a sustainable methodology
for epoxidation of olefins is reported, using O-2 as a green oxidant and
the magnetic nanoparticle as a recyclable catalyst. High activity in
alkene oxidation was observed, with full selectivity for epoxide
formation. The magnetic catalyst presented high stability, being
recovered and reused in five consecutive runs without loss of catalytic
activity or selectivity in cyclooctene oxidation. Moreover, the
catalytic system showed very good reactivity toward epoxidation of a
range of terminal, substituted, cyclic or acyclic, aliphatic and
aromatic olefins, including terpene and steroid derivatives, affording a
range of biologically relevant epoxides in excellent yields. The
isobutyric acid, formed as side-product, was recovered with high yield
and purity, which provides the potential reutilization of this important
industrial product.
BibTeX:
@article{ISI:000429813400005,
  author = {Dias, Lucas D. and Carrilho, Rui M. B. and Henriques, Cesar A. and Piccirillo, Giusi and Fernandes, Auguste and Rossi, Liane M. and Ribeiro, M. Filipa and Calvete, Mario J. F. and Pereira, Mariette M.},
  title = {A recyclable hybrid manganese(III) porphyrin magnetic catalyst for selective olefin epoxidation using molecular oxygen},
  journal = {JOURNAL OF PORPHYRINS AND PHTHALOCYANINES},
  year = {2018},
  volume = {22},
  number = {4},
  pages = {331-341},
  doi = {{10.1142/S108842461850027X}}
}
Cardoso O, Donato MM, Luxo C, Almeida N, Liberal J, Figueirinha A and Batista MT ({2018}), "Anti-Helicobacter pylori potential of Agrimonia eupatoria L. and Fragaria vesca", JOURNAL OF FUNCTIONAL FOODS., MAY, {2018}. Vol. {44}, pp. {299-303}.
Abstract: Helicobacter pylori (H. pylon) plays a causal role in chronic gastritis,
peptic ulcer and gastric cancer. Antibiotic resistance and side effects
of therapy have led to research for new candidates.
Susceptibility and virulence factors were studied in H. pylon 12
clinical isolates. Agrimonia eupatoria L. (Ag), Fragaria vesca (Fv)
extracts and a Fv ellagitannin-enriched fraction (Fve) activity were
tested against these isolates.
Ag, Fv extracts and Fve presented activity against H. pylon
multi-resistant and virulent. Fve demonstrated the best activity (5
mg/mL inhibited 67% of isolates), follow by Fv (12.5 mg/mL inhibited
58 and by Ag (25 mg/mL inhibited 40.
This is the first report of Fv extract and Fve fraction activity on H.
pylori isolates. These activity and that of Ag were independently of the
different patterns of virulence and susceptibility, suggesting potential
of these plants as new natural drugs or as bioactive agents in
association with antibiotic therapy.
BibTeX:
@article{ISI:000430030900035,
  author = {Cardoso, Olga and Donato, Maria Manuel and Luxo, Cristina and Almeida, Nuno and Liberal, Joana and Figueirinha, Artur and Batista, Maria Teresa},
  title = {Anti-Helicobacter pylori potential of Agrimonia eupatoria L. and Fragaria vesca},
  journal = {JOURNAL OF FUNCTIONAL FOODS},
  year = {2018},
  volume = {44},
  pages = {299-303},
  doi = {{10.1016/j.jff.2018.03.027}}
}
Mendes M, Miranda A, Cova T, Goncalves L, Almeida AJ, Sousa JJ, do Vale MLC, Marques EF, Pais A and Vitorino C ({2018}), "Modeling of ultra-small lipid nanoparticle surface charge for targeting glioblastoma", EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES., MAY 30, {2018}. Vol. {117}, pp. {255-269}.
Abstract: Surface modification of ultra-small nanostructured lipid carriers
(usNLC) via introduction of a positive charge is hypothesized to prompt
site-specific drug delivery for glioblastoma multiforme (GBM) treatment.
A more effective interaction with negatively charged lipid bilayers,
including the blood-brain barrier (BBB), will facilitate the
nanoparticle access to the brain. For this purpose, usNLC with a
particle size of 43.82 +/- 0.03 nm and a polydispersity index of 0.224
were developed following a Quality by Design approach.
Monomeric and gemini surfactants, either with conventional headgroups or
serine-based ones, were tested for the surface modification, and the
respective safety and efficacy to target GBM evaluated. A comprehensive
in silico-in vitro approach is also provided based on molecular dynamics
simulations and cytotoxicity studies.
Overall, monomeric serine-derived surfactants displayed the best
performance, considering altogether particle size, zeta potential,
cytotoxic profile and cell uptake. Although conventional surfactants
were able to produce usNLC with suitable physicochemical properties and
cell uptake, their use is discouraged due to their high cytotoxicity.
This study suggests that monomeric serine-derived surfactants are
promising agents for developing nanosystems aiming at brain drug
delivery.
BibTeX:
@article{ISI:000430368800030,
  author = {Mendes, Maria and Miranda, Ana and Cova, Tania and Goncalves, Lidia and Almeida, Antonio J. and Sousa, Joao J. and do Vale, Maria L. C. and Marques, Eduardo F. and Pais, Alberto and Vitorino, Carla},
  title = {Modeling of ultra-small lipid nanoparticle surface charge for targeting glioblastoma},
  journal = {EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES},
  year = {2018},
  volume = {117},
  pages = {255-269},
  doi = {{10.1016/j.ejps.2018.02.024}}
}
Filho CMC, Bueno PVA, Matsushita AFY, Rubira AF, Muniz EC, Duraes L, Murtinho DMB and Valente AJM ({2018}), "Synthesis, characterization and sorption studies of aromatic compounds by hydrogels of chitosan blended with beta-cyclodextrin- and PVA-functionalized pectin", RSC ADVANCES. Vol. {8}({26}), pp. {14609-14622}.
Abstract: Petroleum comprises the monoaromatic and polycyclic aromatic
hydrocarbons, which exhibit acute toxicity towards living animals.
Consequently, their removal from natural environment is a priority
challenge. On the other hand, biomaterials are increasingly being used
as adsorbents. Pectin and chitosan are well-known polysaccharides able
to form coacervate hydrogels. Aiming an increase of sorption ability by
hydrophobic compounds, pectin was also functionalized with two
amphiphilic compounds: -cyclodextrin (-CD) and poly(vinyl alcohol)
(PVA). Both the modified pectin and the hydrogels were evaluated using
nuclear magnetic resonance (NMR), infrared spectroscopy (FTIR), and
scanning electron microscopy (SEM). The hydrogels were further
characterized in terms of thermogravimetric analysis (TGA) and swelling
kinetics. The interaction between the hydrogel and mix solutions
containing six different aromatic compounds (BTXs and the following
PAHs: pyrene, benzo(b)fluoranthene and benzo(a)pyrene) has been
evaluated through sorption isotherms and kinetics. The mechanism of
sorption interaction and the selectivity of the adsorbents towards
different aromatic compounds were discussed. The results clearly show
that the presence of -CD and PVA into gel leads to an increase in the
removal efficiency of both, BTXs and PAHs. The gels were subjected to
two sorption/desorption cycles to have an assessment of the capability
of adsorbents for re-use. Finally, the sorption quantification of those
six aromatic compounds from a real gasoline sample onto gels has been
tested.
BibTeX:
@article{ISI:000430536600052,
  author = {Filho, Cesar M. C. and Bueno, Pedro V. A. and Matsushita, Alan F. Y. and Rubira, Adley F. and Muniz, Edvani C. and Duraes, Luisa and Murtinho, Dina M. B. and Valente, Artur J. M.},
  title = {Synthesis, characterization and sorption studies of aromatic compounds by hydrogels of chitosan blended with beta-cyclodextrin- and PVA-functionalized pectin},
  journal = {RSC ADVANCES},
  year = {2018},
  volume = {8},
  number = {26},
  pages = {14609-14622},
  doi = {{10.1039/c8ra02332h}}
}
Jorge AF, Avino A, Pais AACC, Eritja R and Fabrega C ({2018}), "DNA-based nanoscaffolds as vehicles for 5-fluoro-2 `-deoxyuridine oligomers in colorectal cancer therapy", NANOSCALE., APR 21, {2018}. Vol. {10}({15}), pp. {7238-7249}.
Abstract: Fluoropyrimidines, such as 5-fluorouracil (5-FU) and related prodrugs,
are considered one of the most successful agents in the treatment of
colorectal cancer, yet poor specificity and tumor cell resistance remain
the major limiting bottlenecks. Here, we exploited for the first time
the ability of two DNA nanoscaffolds, a DNA tetrahedron (Td) and
rectangle DNA origami, to incorporate 5-fluoro-2-deoxyuridine (FdU(n))
oligomers. In addition, cholesterol moieties were synthetically attached
to Td and DNA origami staples to enhance cellular uptake. DNA
nanostructures functionalized with FdU(n) exhibited an enhanced
cytotoxicity and higher ability to trigger apoptosis in colorectal
cancer cells relative to conventional 5-FU and FdU, especially having
cholesterol as an internalization helper. The cholesterol content mostly
correlates with the increase of the FdU(n) nanostructure cytotoxicity.
DNA nanoscaffolds bearing FdU(n) were able to circumvent the low
sensitivity of colorectal cancer cells towards 5-FU. Both DNA
nanostructures attained a comparable cytotoxic effect yet Td displays
higher antiproliferative action. The ability to reduce the proliferation
of cancer cells is mainly related to the concentration of DNA
nanostructures. The present work suggests that self-assembled DNA
nanoparticles are privileged vehicles for delivering fluoropyrimidines,
opening new avenues to the development of promising therapeutics for
cancer treatment.
BibTeX:
@article{ISI:000430537200052,
  author = {Jorge, A. F. and Avino, A. and Pais, A. A. C. C. and Eritja, R. and Fabrega, C.},
  title = {DNA-based nanoscaffolds as vehicles for 5-fluoro-2 `-deoxyuridine oligomers in colorectal cancer therapy},
  journal = {NANOSCALE},
  year = {2018},
  volume = {10},
  number = {15},
  pages = {7238-7249},
  doi = {{10.1039/c7nr08442k}}
}
Rocha CMR and Varandas AJC ({2018}), "Multiple conical intersections in small linear parameter Jahn-Teller systems: the DMBE potential energy surface of ground-state C-3 revisited", PHYSICAL CHEMISTRY CHEMICAL PHYSICS., APR 21, {2018}. Vol. {20}({15}), pp. {10319-10331}.
Abstract: A new single-sheeted DMBE potential energy surface for ground-state C-3
is reported. The novel analytical form accurately describes the three
symmetry-equivalent C-2v disjoint seams, in addition to the
symmetry-required D-3h one, over the entire configuration space. The
present formalism warrants by built-in construction the confluence of
the above crossings, and the rotation-in-plane of the C-2v seams when
the perimeter of the molecule fluctuates. Up to 1050 ab initio energies
have been employed in the calibration procedure, of which 421 map the
loci of intersection. The calculated energies have been scaled to
account for the incompleteness of the basis set and truncation of the
MRCI expansion, and fitted analytically with chemical accuracy. The
novel form is shown to accurately mimic the region defined by the 4
conical intersections, while exhibiting similar attributes to the
previously reported one [J. Chem. Phys., 2015, 143, 074302] at the
regions of configuration space away from the crossing seams. Despite
being mainly addressed to C-3, the present approach should be applicable
to adiabatic PESs of any X-3 system experiencing similar topological
attributes, in particular the small-linear-parameter Jahn-Teller
molecules.
BibTeX:
@article{ISI:000430537600066,
  author = {Rocha, C. M. R. and Varandas, A. J. C.},
  title = {Multiple conical intersections in small linear parameter Jahn-Teller systems: the DMBE potential energy surface of ground-state C-3 revisited},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {15},
  pages = {10319-10331},
  doi = {{10.1039/c7cp06656b}}
}
Jesus CSH, Cruz PF, Arnaut LG, Brito RMM and Serpa C ({2018}), "One Peptide Reveals the Two Faces of alpha-Helix Unfolding-Folding Dynamics", JOURNAL OF PHYSICAL CHEMISTRY B., APR 12, {2018}. Vol. {122}({14}), pp. {3790-3800}.
Abstract: The understanding of fast folding dynamics of single alpha-helices comes
mostly from studies on rationally designed peptides displaying sequences
with high helical propensity. The folding/unfolding dynamics and
energetics of alpha-helix conformations in naturally occurring peptides
remains largely unexplored. Here we report the study of a protein
fragment analogue of the C-peptide from bovine pancreatic
ribonuclease-A, RN80, a 13-amino acid residue peptide that adopts a
highly populated helical conformation in aqueous solution. H-1 NMR and
CD structural studies of RN80 showed that alpha-helix formation displays
a pH-dependent bell-shaped curve, with a maximum near pH 5, and a large
decrease in helical content in alkaline pH. The main forces stabilizing
this short alpha-helix were identified as a salt bridge formed between
Glu-2 and Arg-10 and the cation-pi interaction involving Tyr-8 and
His-12. Thus, deprotonation of Glu-2 or protonation of His-12 are
essential for the RN80 alpha-helix stability. In the present study, RN80
folding and unfolding were triggered by laser-induced pH jumps and
detected by time-resolved photoacoustic calorimetry (PAC). The photoacid
proton release, amino acid residue protonation, and unfolding/folding
events occur at different time scales and were clearly distinguished
using time-resolved PAC. The partial unfolding of the RN80 alpha-helix,
due to protonation of Glu-2 and consequent breaking of the stabilizing
salt bridge between Glu-2 and Arg-10, is characterized by a
concentration-independent volume expansion in the sub-microsecond time
range (0.8 mL mol(-1), 369 ns). This small volume expansion reports the
cost of peptide backbone rehydration upon disruption of a
solvent-exposed salt bridge, as well as backbone intrinsic expansion. On
the other hand, RN80 alpha-helix folding triggered by His-12 protonation
and subsequent formation of a cation-pi interaction leads to a
microsecond volume contraction (-6.0 mL mol(-1), similar to 1.7 mu s).
The essential role of two discrete side chain interactions, a salt
bridge, and in particular a single cation-pi interaction in the folding
dynamics of a naturally occurring alpha-helix peptide is uniquely
revealed by these data.
BibTeX:
@article{ISI:000430641900012,
  author = {Jesus, Catarina S. H. and Cruz, Pedro F. and Arnaut, Luis G. and Brito, Rui M. M. and Serpa, Carlos},
  title = {One Peptide Reveals the Two Faces of alpha-Helix Unfolding-Folding Dynamics},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
  year = {2018},
  volume = {122},
  number = {14},
  pages = {3790-3800},
  doi = {{10.1021/acs.jpcb.8b00229}}
}
Rato TJ, Rendall R, Gomes V, Saraiva PM and Reis MS ({2018}), "A Systematic Methodology for Comparing Batch Process Monitoring Methods: Part II-Assessing Detection Speed", INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH., APR 18, {2018}. Vol. {57}({15}), pp. {5338-5350}.
Abstract: Since the first batch process monitoring approaches were published in
the literature approximately 20 years ago, a significant number of
extensions and new contributions have been proposed. They enrich the
toolkit of solutions made available to practitioners, who face today the
daunting task of finding the best tool among all of them, as well as
defining and tuning all associated configuration options. This task
could be greatly facilitated by the availability of sound comparison
studies, with rigorous and unambiguous metrics and language. However,
comparative studies are rare, and some of them still present several
limitations or even flaws that make their findings not easily
generalizable or, in extreme situations, fundamentally wrong. There is
also a lack of agreement and consistency in the way batch process
monitoring methods are assessed, which makes comparison of approaches
available in the literature very difficult or even impossible to make.
Therefore, in this two-part series of articles (for Part I, see Rato, T.
J.; et al. Ind. Eng. Chem. Res. 2016, 55 (18), 5342-5358), we address in
detail the different comparison perspectives in use and critically
assess their merits and limitations, as well as point out some of the
flaws found in comparison studies of batch process monitoring
approaches. The first part was dedicated to ``detection strength''
(the ability to correctly detect abnormal situations, without incurring
in excessive false alarms). The present article addresses the
complementary dimension of ``detection speed'' (the ability to rapidly
signaling an abnormality, after it occurs). The Comparison and
Assessment Methodology (CAM) for online batch process monitoring
approaches proposed in Part I is now extended with figures of merit for
assessing detection speed, and a well-defined workflow is established
for conducting the analysis of this dimension. The proposed figure of
merit is based on the computation of the Conditional Expected Delay
(CED) and Probability of False Alarms (PFA), and their relationship.
These quantities are greatly overlooked by the research community,
despite their rigor and adequacy for characterizing detection speed,
especially for batch processes. The framework can be used either in the
retrospective evaluation of existing methods (as illustrated in this
article) or in the analysis of new contributions, where the true added
value should be demonstrated in a rigorous, unambiguous, and as
extensive as possible way. Similar to Part I of this series, the major
contribution of this work is the CAM framework itself, and not the
generalization of the conclusions drawn for the particular case studies
analyzed here. For illustration purposes, this framework was applied to
the comparative analysis of 60 different types of methods and their
variants, in seven situations. The results obtained were analyzed at
different aggregation levels. For example, they showed that from the
standpoint of detection speed and for the scenarios tested, the dynamic
and 2-way methods tend to present the highest detection speeds. The
2-way methods showed better results when coupled with missing data
infilling and control limits for the Q statistic based on one
observation (WS1). The best synchronization approach was found to be
highly case dependent.
BibTeX:
@article{ISI:000430642300015,
  author = {Rato, Tiago J. and Rendall, Ricardo and Gomes, Veronique and Saraiva, Pedro M. and Reis, Marco S.},
  title = {A Systematic Methodology for Comparing Batch Process Monitoring Methods: Part II-Assessing Detection Speed},
  journal = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH},
  year = {2018},
  volume = {57},
  number = {15},
  pages = {5338-5350},
  doi = {{10.1021/acs.iecr.7b0411}}
}
de Miguel GC, Abrantes AM, Laranjo M, Kitagawa Grizotto AY, Camporeze B, Pereira JA, Brites G, Serra A, Pineiro M, Rocha-Gonsalves A, Botelho MF and Priolli DG ({2018}), "A new therapeutic proposal for inoperable osteosarcoma: Photodynamic therapy", PHOTODIAGNOSIS AND PHOTODYNAMIC THERAPY., MAR, {2018}. Vol. {21}, pp. {79-85}.
Abstract: Background: Osteosarcoma, a malignant tumor characterized by bone or
osteoid formation, is the second most common primary bone neoplasm.
Clinical symptoms include local and surrounding pain, unrelieved by rest
or anesthesia. Osteosarcoma has a poor chemotherapeutic response with
prognosis dependent on complete tumor excision. Therefore, for
inoperable osteosarcoma new therapeutic strategies are needed. The
present study aimed to develop murine models of cranial and vertebral
osteosarcoma that facilitate simple clinical monitoring and real-time
imaging to evaluate the outcome of photodynamic therapy based on a
previously developed photo- sensitizer.
Methods: Balb/c nude mice were divided into two groups: the cranial and
vertebral osteosarcoma groups. Each group was further subdivided into
the photodynamic therapy-treated and untreated groups. Images were
obtained by scintigraphy with Tc-99m-MIBI and radiography. Tumor growth,
necrotic area, osteoid matrix area, and inflammatory infiltration were
analyzed.
Results: Cranial and vertebral tumors could be macroscopically observed
and measured. Radiographic and scintigraphic images showed tumor cells
present at the inoculation sites. After photodynamic therapy,
scintigraphy showed lower tumoral radiopharmaceutical uptake, which
correlated histologically with increased necrosis. Osteoid matrix volume
increased, and tumor size decreased in all photodynamic therapy-treated
animals.
Conclusion: Cranial and vertebral osteosarcoma models in athymic mice
are feasible and facilitate in vivo monitoring for the development of
new therapies. Photodynamic therapy is a potential antitumoral treatment
for surgically inoperable osteosarcoma.
BibTeX:
@article{ISI:000430644200014,
  author = {de Miguel, Guilherme Chohfi and Abrantes, Ana Margarida and Laranjo, Mafalda and Kitagawa Grizotto, Ana Yoshie and Camporeze, Bruno and Pereira, Jose Aires and Brites, Goncalo and Serra, Armenio and Pineiro, Marta and Rocha-Gonsalves, Antonio and Botelho, Maria Filomena and Priolli, Denise Goncalves},
  title = {A new therapeutic proposal for inoperable osteosarcoma: Photodynamic therapy},
  journal = {PHOTODIAGNOSIS AND PHOTODYNAMIC THERAPY},
  year = {2018},
  volume = {21},
  pages = {79-85},
  doi = {{10.1016/j.pdpdt.2017.11.009}}
}
Lopes RJG and Quinta-Ferreira RM ({2018}), "RETRACTION: A hybrid CFD framework for fluidized bed ozonation reactors coupling interface tracking and discrete particle methods (Retraction of Vol 207, Pg 403, 2012)", CHEMICAL ENGINEERING JOURNAL., MAR 1, {2018}. Vol. {335}, pp. {1031}.
BibTeX:
@article{ISI:000430700500104,
  author = {Lopes, Rodrigo J. G. and Quinta-Ferreira, Rosa M.},
  title = {RETRACTION: A hybrid CFD framework for fluidized bed ozonation reactors coupling interface tracking and discrete particle methods (Retraction of Vol 207, Pg 403, 2012)},
  journal = {CHEMICAL ENGINEERING JOURNAL},
  year = {2018},
  volume = {335},
  pages = {1031},
  doi = {{10.1016/j.cej.2017.11.071}}
}
Pereira JL, Vidal T, Goncalves FJM, Gabriel RG, Costa R and Rasteiro MG ({2018}), "Is the aquatic toxicity of cationic polyelectrolytes predictable from selected physical properties?", CHEMOSPHERE., JUL, {2018}. Vol. {202}, pp. {145-153}.
Abstract: Cationic acrylamide-based polyelectrolytes (cPAM) are widely used in
industry. They can be designed for optimal performance in a specific
application, but this opportunity means the environmental safety of all
different alternatives needs to be addressed. Both the inclusion of
environmental toxicity as a design variable and the establishment of
relationships between structure and ecotoxicity are thus current
challenges. The aim of this study was to assess whether structural
variables such as molecular weight, charge density and the integrative
intrinsic viscosity parameter can be used to predict the environmental
safety of cPAMs. as well as if these relationships are stable when the
biological models change. Five cPAMs comprising molecular weight and
charge density gradients were tested against bacteria, micro algae,
macrophytes and daphnids. While correlations were found between physical
properties of cPAMs as expected, no clear ecotoxicity patterns could be
identified. All cPAMs can be classified as harmful to aquatic life on
the basis of the responses elicited in the most sensitive organisms,
microalgae and daphnids. Unicellular bacteria were the least sensitive
eco-receptors possibly due to cell wall structure or the protective
effect of the ionic strength of the test medium. The macrophytes were
also tolerant to cPAMs exposure, which may be related to exposure
avoidance mechanisms. The order of toxicity of cPAMs depended on the
test organism, preventing the establishment of stable
structure-ecotoxicity relationships. Therefore, the study leads to the
overall generalist recommendation of relying on the most sensitively
responding test organisms when developing new (eco)safe-by-design cPAMs.
(C) 2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000430882700018,
  author = {Pereira, Joana Luisa and Vidal, Tania and Goncalves, Fernando J. M. and Gabriel, Rita Garrido and Costa, Raquel and Rasteiro, Maria Graca},
  title = {Is the aquatic toxicity of cationic polyelectrolytes predictable from selected physical properties?},
  journal = {CHEMOSPHERE},
  year = {2018},
  volume = {202},
  pages = {145-153},
  doi = {{10.1016/j.chemosphere.2018.03.101}}
}
Rocha CMR and Varandas AJC ({2018}), "Energy-switching potential energy surface for ground-state C-3", CHEMICAL PHYSICS LETTERS., MAY 16, {2018}. Vol. {700}, pp. {36-43}.
Abstract: The multiple energy switching scheme [J. Chem. Phys. 119 (2003) 2596]
has been used to improve the double many-body expansion (DMBE II)
potential energy surface of C-3 near its linear global minima by
morphing it with an accurate Taylor-series expansion [J. Chem. Phys.
144 (2016) 044307]. The final ES form attains the accuracy of the local
form in reproducing the rovibrational spectrum of C-3 while keeping
unaltered all key attributes of the original DMBE II, namely conical
intersection seams and dissociative channels. The ES form is therefore
commended for adiabatic spectroscopic and reaction dynamics studies. (C)
2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000431000600006,
  author = {Rocha, C. M. R. and Varandas, A. J. C.},
  title = {Energy-switching potential energy surface for ground-state C-3},
  journal = {CHEMICAL PHYSICS LETTERS},
  year = {2018},
  volume = {700},
  pages = {36-43},
  doi = {{10.1016/j.cplett.2018.04.005}}
}
Goncalves CEM, Galvao BRL, Mota VC, Braga JP and Varandas AJC ({2018}), "Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO", JOURNAL OF PHYSICAL CHEMISTRY A., APR 26, {2018}. Vol. {122}({16}), pp. {4198-4207}.
Abstract: We report a new global double many-body expansion potential energy
surface for the ground state of the CNO((2)A') manifold, calculated by
the explicit correlation multireference configuration interaction
method. The functional form was accurately fitted to 3701 ab initio
points with a root mean squared deviation of 0.99 kcal mol(-1). All
stationary points reported in previous forms are systematically
described and improved, in addition to three new ones and a
characterization of an isomerization transition state between the CNO
and NCO minima. The novel proposed form gives a realistic description of
both short-range and long-range interactions and hence is commended for
dynamics studies.
BibTeX:
@article{ISI:000431151600026,
  author = {Goncalves, C. E. M. and Galvao, B. R. L. and Mota, V. C. and Braga, J. P. and Varandas, A. J. C.},
  title = {Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2018},
  volume = {122},
  number = {16},
  pages = {4198-4207},
  doi = {{10.1021/acs.jpca.8b01881}}
}
Batista de Carvalho ALM, Parker SF, Batista de Carvalho LAE and Marques MPM ({2018}), "Novel platinum-based anticancer drug: a complete vibrational study", ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY., MAY, {2018}. Vol. {74}({5}), pp. {628+}.
Abstract: The introduction of cisplatin to oncology, in the 1970s, marked the
onset of the search for novel and improved metal-based anticancer drugs.
Polynuclear Pt-II and Pd-II complexes with linear alkylamines as
bridging ligands are a class of potential antineoplastic agents that
have shown promising cytotoxicity against low-prognosis human cancers,
such as metastatic breast adenocarcinoma and osteosarcoma. The present
study reports an analysis of
[mu-N,N'-bis(3-amino-propyl)butane-1,4-diamine-kappa N-4,N':N `',N
`'']bis[dichloridoplatinum(II)], [Pt2Cl4(C10H26N4)], denoted
Pt(2)Spm (Spm is spermine), by vibrational spectroscopy coupled to
theoretical calculations. Within the latter, the Density Functional
Theory (DFT - mPW1PW/6-31G*) and Effective Core Potential (ECP -
LANL2DZ) approaches were used, in order to ensure the most accurate
representation of the molecule and achieve a maximum agreement with the
experimental data. The solid-state geometry of Pt(2)Spm corresponds to
C-i symmetry, displaying 132 vibrational modes. A complete assignment of
the experimental vibrational profile of the system was attained through
the combined application of complementary Raman, FT-IR and Inelastic
Neutron Scattering (INS) techniques. INS allowed an unequivocal
identification of the CH2 and NH2 rocking modes, not clearly detected by
the optical techniques, while Raman measurements led to a clear
discrimination of the Pt-N stretching frequencies from the two distinct
Pt-N moieties within the chelate. The metal-to-metal distances
calculated for the molecule under study were found to allow the
establishment of effective inter-and intrastrand crosslinks with DNA.
These results will hopefully help to clarify the mode of action of the
compound, at the molecular level, contributing to the development of
improved cisplatin-like chemotherapeutic drugs having a higher efficacy
and specificity coupled to lower acquired resistance and deleterious
side effects.
BibTeX:
@article{ISI:000431429300016,
  author = {Batista de Carvalho, A. L. M. and Parker, S. F. and Batista de Carvalho, L. A. E. and Marques, M. P. M.},
  title = {Novel platinum-based anticancer drug: a complete vibrational study},
  journal = {ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY},
  year = {2018},
  volume = {74},
  number = {5},
  pages = {628+},
  doi = {{10.1107/S2053229618005843}}
}
Jesus AJL, Nunes CM, Fausto R and Reva I ({2018}), "Conformational control over an aldehyde fragment by selective vibrational excitation of interchangeable remote antennas", CHEMICAL COMMUNICATIONS., MAY 11, {2018}. Vol. {54}({38}), pp. {4778-4781}.
Abstract: We apply interchangeable vibrational antennas (OH or NH2 group) to
achieve unprecedented conformational control over the heavy aldehyde
fragment in 2-formyl-2H-azirine. The two aldehyde conformers were
manipulated bi-directionally, using selective vibrational excitation
with narrowband near-infrared (NIR) light tuned at the wavenumbers
corresponding to OH and NH2 stretching overtones and combination modes.
BibTeX:
@article{ISI:000431740500005,
  author = {Jesus, A. J. Lopes and Nunes, Claudio M. and Fausto, Rui and Reva, Igor},
  title = {Conformational control over an aldehyde fragment by selective vibrational excitation of interchangeable remote antennas},
  journal = {CHEMICAL COMMUNICATIONS},
  year = {2018},
  volume = {54},
  number = {38},
  pages = {4778-4781},
  doi = {{10.1039/c8cc01052h}}
}
Pinheiro CT, Quina MJ and Gando-Ferreira LM ({2018}), "New Methodology of Solvent Selection for the Regeneration of Waste Lubricant Oil Using Greenness Criteria", ACS SUSTAINABLE CHEMISTRY & ENGINEERING., MAY, {2018}. Vol. {6}({5}), pp. {6820-6828}.
Abstract: Waste lubricant oil (WLO) is an absolute hazardous entry in the European
List of Waste that requires proper treatment. Solvent extraction is one
of the most effective deasphalting processes for the regeneration of
WLO, with a strong contribution to the circular economy. This study aims
to propose a new methodology for the selection of solvents for WLO
regeneration, which balances technical, economical, and greenness
criteria. The method involves two phases for screening a list of 154
solvents. In the first phase, five criteria were used: water and acidic
properties; selectivity toward the base oil and flocculation capacity;
number of carbon atoms between three and five; melting point lower than
10 degrees C and a boiling point between 60 and 130 degrees C; and yield
greater than 85%. In the second phase, three metrics of sustainability
were employed: greenness, efficiency, and cost. Globally, a score was
attributed to each solvent based on the assessment of the individual
metric. From a list of 154 solvents, 1-butanol, isobutanol, and
methylethyl ketone were revealed to be the most sustainable solvents for
the regeneration of WLO. The approach developed for WLO may be adapted
to other fields requiring solvents.
BibTeX:
@article{ISI:000431927500124,
  author = {Pinheiro, Carolina T. and Quina, Margarida J. and Gando-Ferreira, Licinio M.},
  title = {New Methodology of Solvent Selection for the Regeneration of Waste Lubricant Oil Using Greenness Criteria},
  journal = {ACS SUSTAINABLE CHEMISTRY & ENGINEERING},
  year = {2018},
  volume = {6},
  number = {5},
  pages = {6820-6828},
  doi = {{10.1021/acssuschemeng.8b00646}}
}
Araujo CF, Nolasco MM, Ribeiro-Claro PJA, Rudic S, Silvestre AJD, Vaz PD and Sousa AF ({2018}), "Inside PEF: Chain Conformation and Dynamics in Crystalline and Amorphous Domains", MACROMOLECULES., MAY 8, {2018}. Vol. {51}({9}), pp. {3515-3526}.
Abstract: A thorough vibrational spectroscopy and molecular modeling study on
poly(ethylene 2,5-furandicarboxylate) (PEF) explores its conformational
preferences, in the amorphous and crystalline regions, while clarifying
structure property correlations. Despite the increasing relevance of PEF
as a sustainable polymer, some of its unique characteristics are not yet
fully understood and benefit from a deeper comprehension of its
microstructure and intermolecular bonding. Results show that in the
amorphous domains, where intermolecular interactions are weak, PEF
chains favor a helical conformation. Prior to crystallization, polymeric
chains undergo internal rotations extending their shape in a zigzag
pattern-an energetically unfavorable geometry which is stabilized by C-H
center dot center dot center dot O bonds among adjacent chain segments.
The zigzag conformation is the crystalline motif present in the a and
beta PEF polymorphs. The energy difference among the amorphous and
crystalline chains of PEF is higher than in PET poly(ethylene
terephthalate) and contributes to PEF's higher crystallization
temperature. The 3D arrangement of PEF chains was probed using inelastic
neutron scattering (INS) spectroscopy and periodic DFT calculations.
Comparing the INS spectra of PEF with that of poly(ethylene
terephthalate) (PET) revealed structure-property correlations. Several
low-frequency vibrational modes support the current view that PEF chains
are less flexible than those of PET, posing greater resistance to gas
penetration and resulting in enhanced barrier properties. The
vibrational assignment of PEF's INS spectrum is a useful guide for
future studies on advanced materials based on PEF.
BibTeX:
@article{ISI:000432094700030,
  author = {Araujo, Catarina F. and Nolasco, Mariela M. and Ribeiro-Claro, Paulo J. A. and Rudic, Svemir and Silvestre, Armando J. D. and Vaz, Pedro D. and Sousa, Andreia F.},
  title = {Inside PEF: Chain Conformation and Dynamics in Crystalline and Amorphous Domains},
  journal = {MACROMOLECULES},
  year = {2018},
  volume = {51},
  number = {9},
  pages = {3515-3526},
  doi = {{10.1021/acs.macromol.8b00192}}
}
Piga G, Amarante A, Makhoul C, Cunha E, Malgosa A, Enzo S and Goncalves D ({2018}), "beta-Tricalcium Phosphate Interferes with the Assessment of Crystallinity in Burned Skeletal Remains", JOURNAL OF SPECTROSCOPY.
Abstract: The analysis of burned remains is a highly complex process, and a better
insight can be gained with advanced technologies. The main goal of this
paper is to apply X-ray diffraction, partially supported by infrared
attenuated total reflectance spectroscopy to determine changes in burned
human bones and teeth in terms of mineral phase transformations. Samples
of 36 bones and 12 teeth were heated at 1050 degrees C and afterwards
subjected to XRD and ATR-1R. The crystallinity index was calculated for
every sample. A quantitative evaluation of phases was documented by
using the Rietveld approach. In addition to bioapatite, the following
mineralogical phases were found in the bone: beta-tricalcium phosphate
(beta-TCP) (Ca-3(PO4)(2)), lime (CaO), portlandite (Ca(OH)(2)), calcite
(CaCO3), and buchwaldite (NaCaPO4). In the case of bone, besides
bioapatite, only the first two mineralogical phases and magnesium oxide
were present. We also observed that the formation of beta-TCP affects
the phosphate peaks used for CI calculation. Therefore, caution is
needed when its occurrence and evaluation are carried out. This is an
important warning for tracking heat-induced changes in human bone, in
terms of physicochemical properties related to structure, which is
expected to impact in forensic, bioanthropological, and archaeological
contexts.
BibTeX:
@article{ISI:000432134000001,
  author = {Piga, Giampaolo and Amarante, Ana and Makhoul, Calil and Cunha, Eugenia and Malgosa, Assumpcio and Enzo, Stefano and Goncalves, David},
  title = {beta-Tricalcium Phosphate Interferes with the Assessment of Crystallinity in Burned Skeletal Remains},
  journal = {JOURNAL OF SPECTROSCOPY},
  year = {2018},
  doi = {{10.1155/2018/5954146}}
}
Ben Messaoud N, Ghica ME, Dridi C, Ben Ali M and Brett CMA ({2018}), "A novel amperometric enzyme inhibition biosensor based on xanthine oxidase immobilised onto glassy carbon electrodes for bisphenol A determination", TALANTA., JUL 1, {2018}. Vol. {184}, pp. {388-393}.
Abstract: A novel and simple biosensor for the determination of bisphenol A (BPA)
based on xanthine oxidase (XOD) enzymatic inhibition has been developed.
The biosensor was prepared from xanthine oxidase immobilised by
crosslinking with glutaraldehyde, with hypoxanthine as enzyme substrate,
and was successfully applied to the determination of BPA using fixed
potential amperometry. Biosensor performance was optimised with respect
to the applied potential, influence of pH of the electrolyte solution,
XOD loading and the substrate concentration. The enzyme inhibition
mechanism was evaluated from Cornish-Bowden plus Dixon plots and was
found to be reversible and competitive with an apparent inhibition
constant of 8.15 nM. Under optimised conditions, the determination of
BPA can be achieved in the linear range up to 41 nM with a detection
limit of 1.0 nM, which is equal to the lowest reported in the
literature, with very good repeatability and reproducibility. The
selectivity of the biosensor was evaluated by performing an interference
study and found to be excellent; and stability was investigated. It was
successfully applied to the detection of BPA in mineral water and in
river water.
BibTeX:
@article{ISI:000432234900050,
  author = {Ben Messaoud, Najib and Ghica, Mariana Emilia and Dridi, Cherif and Ben Ali, Mounir and Brett, Christopher M. A.},
  title = {A novel amperometric enzyme inhibition biosensor based on xanthine oxidase immobilised onto glassy carbon electrodes for bisphenol A determination},
  journal = {TALANTA},
  year = {2018},
  volume = {184},
  pages = {388-393},
  doi = {{10.1016/j.talanta.2018.03.031}}
}
Gomes J, Matos A, Quinta-Ferreira RM and Martins RC ({2018}), "Environmentally applications of invasive bivalves for water and wastewater decontamination", SCIENCE OF THE TOTAL ENVIRONMENT., JUL 15, {2018}. Vol. {630}, pp. {1016-1027}.
Abstract: The environmental and economic impact of invasive bivalve species
implies the development of suitable pest management strategies. Chemical
control is the most usual approach. However, the production of toxic
intermediates as well as the unavoidable impact over non target biota is
of special concern. Another approach consists on the physical removal of
the animals from the invaded sites. The high biofiltration and
bioaccumulation capacity of such animals make them interesting for the
removal of contaminants from water and wastewater. In this context,
environmental applications can be given for these pests encompassing
nutrients removal for the recovery of eutrophic sites, water
disinfection, organic and metal contaminants abatement. These approaches
may be integrated with pest management where the physical removed
animals from the invaded spots could be used for assembling biofilter
for water and wastewater decontamination. However, some drawbacks must
be addressed before proposing such alternative. In fact, the further
spreading of the bivalves into non-invaded sires must be avoided.
Moreover, some operational questions must be addressed such as the fate
of contaminated animals after biofiltration. Bearing in mind the
interesting results already available in this subject, this paper aims
to critically overview literature regarding the environmental
applications of invasive bivalves. (C) 2018 Elsevier B.V. All rights
reserved.
BibTeX:
@article{ISI:000432467700100,
  author = {Gomes, Joao and Matos, Ana and Quinta-Ferreira, Rosa M. and Martins, Rui C.},
  title = {Environmentally applications of invasive bivalves for water and wastewater decontamination},
  journal = {SCIENCE OF THE TOTAL ENVIRONMENT},
  year = {2018},
  volume = {630},
  pages = {1016-1027},
  doi = {{10.1016/j.scitotenv.2018.02.292}}
}
Sarabando JA, Magano PJM, Ferreira AGM, Santos JB, Carvalho PJ, Mattedi S and Fonseca IMA ({2018}), "Influence of temperature and pressure on the density and speed of sound of 2-hydroxyethylammonium propionate ionic liquid", JOURNAL OF CHEMICAL THERMODYNAMICS., JUL, {2018}. Vol. {122}, pp. {183-193}.
Abstract: The alkanolammonium ILs are protic ionic liquids (PILs) with huge
potential in a variety of industrial fields. Among other advantages,
these PILs have low cost of preparation, simple synthesis and
purification methodologies and low toxicity. This study aims at
obtaining significant data on the fundamental thermophysical properties
of hydroxyethylammonium-based PILs with carboxylate anions. The density
was measured within the temperature and pressure intervals
(298.15-343.15) K and (0.1-35.0) MPa for 2-hydroxyethylammonium
propionate, [2-HEA][Pr]. The speed of sound was determined in the
ranges (303.15-353.15) K and (0.1-20.0) MPa for the same substance. The
estimated combined standard uncertainties are +/- 0.45 kg.m (3) for
density and +/- 1.6 m.s(-1) for speed of sound. The experimental pVT
data were fitted using the Goharshadi-Morsali-Abbaspour equation of
state (GMA EoS) with average relative absolute deviation ( of
0.03%. Thermomechanical coefficients as the thermal expansivity,
isothermal compressibility, and internal pressure, were calculated using
GMA EoS with the internal pressure being further compared with
calculated values of cohesive energy density. The experimental pVT data
were further successfully described by the predictive methods of Gardas
and Coutinho and Paduszynki and Domanska. (C) 2018 Elsevier Ltd.
BibTeX:
@article{ISI:000432586900018,
  author = {Sarabando, Joao A. and Magano, Paulo J. M. and Ferreira, Abel G. M. and Santos, Jaime B. and Carvalho, Pedro J. and Mattedi, Silvana and Fonseca, Isabel M. A.},
  title = {Influence of temperature and pressure on the density and speed of sound of 2-hydroxyethylammonium propionate ionic liquid},
  journal = {JOURNAL OF CHEMICAL THERMODYNAMICS},
  year = {2018},
  volume = {122},
  pages = {183-193},
  doi = {{10.1016/j.jct.2018.03.016}}
}
Barros MCF, Ribeiro ACF, Verissimo LMP, Leaist DG and Esteso MA ({2018}), "Diffusion in ternary aqueous L-dopa + (NaSO3)(n)-beta-cyclodextrin\ solutions using the pseudo-binary approximation", JOURNAL OF CHEMICAL THERMODYNAMICS., AUG, {2018}. Vol. {123}, pp. {17-21}.
Abstract: Mass transport in (drug + cyclodextrin) solutions is investigated by
using Taylor dispersion technique, monitored by differential
refractometry, to measure ternary mutual diffusion in aqueous solutions
of L-dopa + (NaSO3)n-beta-CD\ (the sodium salt of sulfated
beta-cyclodextrin). The values of the binary mutual diffusion
coefficients of both aqueous L-dopa and aqueous (NaSO3)(n)-beta-CD
solutions are close to each other differing only by a few per cent
units. As a result, the eigenvalues for the matrix of the ternary D th
diffusion coefficients for aqueous L-dopa(1) + (NaSO3)(n)-beta-CD(2)\
solutions are nearly identical, and the numerical analysis of the Taylor
dispersion data may be ill-conditioned in view of the unreliable data
obtained from their analysis. To overcome these difficulties, the
pseudo-binary diffusion approximation is used to evaluate in a simple
way this ternary system. The pseudo-binary diffusion coefficient values
found, D-p1 and D-p2, are very close to the binary diffusion ones, being
the cross-coefficients approached zero, within the experimental error.
From the obtained results, and under the circumstances of this study, we
may deduct that no interaction between L-dopa and NaSO3 beta CD was
determined. (C) 2018 Elsevier Ltd.
BibTeX:
@article{ISI:000432588200003,
  author = {Barros, Marisa C. F. and Ribeiro, Ana C. F. and Verissimo, Luis M. P. and Leaist, Derek G. and Esteso, Miguel A.},
  title = {Diffusion in ternary aqueous L-dopa + (NaSO3)(n)-beta-cyclodextrin\ solutions using the pseudo-binary approximation},
  journal = {JOURNAL OF CHEMICAL THERMODYNAMICS},
  year = {2018},
  volume = {123},
  pages = {17-21},
  doi = {{10.1016/j.jct.2018.03.014}}
}
Ventura C, Lourenco AF, Sousa-Uva A, Ferreira PJT and Silva MJ ({2018}), "Evaluating the genotoxicity of cellulose nanofibrils in a co-culture of human lung epithelial cells and monocyte-derived macrophages", TOXICOLOGY LETTERS., JUL, {2018}. Vol. {291}, pp. {173-183}.
Abstract: Cellulose nanofibrils (CNF) are manufactured nanofibres that hold
impressive expectations in forest, food, pharmaceutical, and biomedical
industries. CNF production and applications are leading to an increased
human exposure and thereby it is of utmost importance to assess its
safety to health. In this study, we screened the cytotoxic, immunotoxic
and genotoxic effects of a CNF produced by TEMPO-mediated oxidation of
an industrial bleached Eucalyptus globulus kraft pulp on a co-culture of
lung epithelial alveolar (A549) cells and monocyte-derived macrophages
(THP-1 cells). The results indicated that low CNF concentrations can
stimulate A549 cells proliferation, whereas higher concentrations are
moderately toxic. Moreover, no proinflammatory cytokine IL-1 beta was
detected in the co-culture medium suggesting no immunotoxicity. Although
CNF treatment did not induce sizable levels of DNA damage in A549 cells,
it leaded to micronuclei formation at 1.5 and 3 mu g/cm(2). These
findings suggest that this type of CNF is genotoxic through aneugenic or
clastogenic mechanisms. Noteworthy, cell overgrowth and genotoxicity,
which are events relevant for cell malignant transformation, were
observed at low CNF concentration levels, which are more realistic and
relevant for human exposure, e.g., in occupational settings.
BibTeX:
@article{ISI:000432602600018,
  author = {Ventura, Celia and Lourenco, Ana Filipa and Sousa-Uva, Antonio and Ferreira, Paulo J. T. and Silva, Maria Joao},
  title = {Evaluating the genotoxicity of cellulose nanofibrils in a co-culture of human lung epithelial cells and monocyte-derived macrophages},
  journal = {TOXICOLOGY LETTERS},
  year = {2018},
  volume = {291},
  pages = {173-183},
  doi = {{10.1016/j.toxlet.2018.04.013}}
}
Gomes DS, Gando-Ferreira LM, Quinta-Ferreira RM and Martins RC ({2018}), "Removal of sulfamethoxazole and diclofenac from water: strategies involving O-3 and H2O2", ENVIRONMENTAL TECHNOLOGY. Vol. {39}({13}), pp. {1658-1669}.
Abstract: Diclofenac (DCF) and Sulfamethoxazole (SMX) are two of the most
frequently detected pharmaceutical compounds in water and are hardly
removed by biological treatment systems. The presence of H2O2 was
investigated in the ozonation of these two compounds. Experiments were
carried out with both using distilled water and secondary effluent from
a municipal wastewater treatment plant spiked with pharmaceuticals.
Chemical oxygen demand (COD) abatement rate improved when H2O2 was added
at the beginning of the ozonation process and when the ozone inlet
concentration increased, attaining a maximum value of 91% and
simultaneously a lower ozone waste for a H2O2 initial concentration of
5mM and an ozone inlet concentration of 20gNm(-3). For these operation
conditions, the water matrix has no significant impact on SMX and DCF
removal, which were totally degraded in 45 and 60min, respectively.
Nevertheless, lower COD degradation and ozone usage were obtained when
the secondary effluent was used. Inorganic ions such as chloride,
sulphate and nitrate and short-chain organic compounds were detected as
by-products of the SMX and DCF oxidation. Vibrio fischeri luminescence
inhibition tests revealed that simultaneous use of ozone and H2O2
reduced acute toxicity.
BibTeX:
@article{ISI:000432723000006,
  author = {Gomes, Daniela S. and Gando-Ferreira, Licinio M. and Quinta-Ferreira, Rosa M. and Martins, Rui C.},
  title = {Removal of sulfamethoxazole and diclofenac from water: strategies involving O-3 and H2O2},
  journal = {ENVIRONMENTAL TECHNOLOGY},
  year = {2018},
  volume = {39},
  number = {13},
  pages = {1658-1669},
  doi = {{10.1080/09593330.2017.1335351}}
}
Lamsaf H, Oulmekki A, Elghadraoui EH, Fausto R and Costa BFO ({2018}), "Synthesis and physicochemical characterizations of a new valence-mixed pyrophosphate: Cu0.5Zn0.5Fe2(P2O(7))(2)", JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS., AUG, {2018}. Vol. {119}, pp. {122-125}.
Abstract: A new valence-mixed iron(III)-zinc(II)-copper(II) pyrophosphate,
Cu-0.5(2+) Zn-0.5(2+) Fe-2(3+)(P2O74-)(2), has been synthesized by a
dry-way method and structurally characterized by several techniques. The
powder diffraction pattern of the new material shows that the
pyrophosphate is isostructural with the iron(III)-iron(II) pyrophosphate
Fe2+Fe23+(P2O74-)(2), crystallizing in an orthorhombic arrangement in
the Pnma space group. Cu2+ Fe-2(3) (P2O74-)(2) was formed as a secondary
phase, as determined both by X-ray diffraction and Mossbauer
spectroscopy. Mossbauer spectroscopy and magnetometry measurements
showed that Cu0.5Zn0.5Fe2(P2O7)(2) is paramagnetic at room temperature
and the iron ions are in octahedral coordination. Neel temperature is
about 3 K. Infrared and Raman spectroscopies were also used in this
study to characterize the new pyrophosphate.
BibTeX:
@article{ISI:000432765100016,
  author = {Lamsaf, H. and Oulmekki, A. and Elghadraoui, E. H. and Fausto, R. and Costa, B. F. O.},
  title = {Synthesis and physicochemical characterizations of a new valence-mixed pyrophosphate: Cu0.5Zn0.5Fe2(P2O(7))(2)},
  journal = {JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS},
  year = {2018},
  volume = {119},
  pages = {122-125},
  doi = {{10.1016/j.jpcs.2018.03.040}}
}
Singh P, Medronho B, dos Santos T, Nunes-Correia I, Granja P, Miguel MG and Lindman B ({2018}), "On the viability, cytotoxicity and stability of probiotic bacteria entrapped in cellulose-based particles", FOOD HYDROCOLLOIDS., SEP, {2018}. Vol. {82}, pp. {457-465}.
Abstract: Probiotics are increasingly gaining popularity in vast food applications
due to their recognized health benefits to the host. However, their
passage through the gastrointestinal (GI) tract is not smooth and a
significant number of physiological barriers (e.g. low pH, bile salts,
enzymes, peristaltic movements, etc.) may considerably affect their
viability. The entrapment of probiotics in protective matrices, such as
hydrogel particles, is a feasible approach to minimize cell death.
Therefore, in this work, novel cellulose/chitosan-based particles have
been developed to entrap model probiotic Lactobacillus rhamnosus GG. The
particle aging, storing and stability was studied at different
temperatures and in simulated GI fluids with and without cross-linking
agents or protein and lipid additives. Moreover, the effect of the
particles on a model intestinal cell line was evaluated. The
formulations containing casein displayed the best bacterial
survival/culturability when exposed to the GI fluids. Overall, the
storage and viability of the probiotics were observed to be improved in
the different biopolymer-based systems, generally presenting a low
toxicity profile to the cell line. Thus, the particles, which were based
on carboxymethyl cellulose and chitosan, may be regarded as interesting
matrices for probiotic encapsulation and delivery in food products. (c)
2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000432774000050,
  author = {Singh, Poonam and Medronho, Bruno and dos Santos, Tiago and Nunes-Correia, Isabel and Granja, Pedro and Miguel, Maria G. and Lindman, Bjoern},
  title = {On the viability, cytotoxicity and stability of probiotic bacteria entrapped in cellulose-based particles},
  journal = {FOOD HYDROCOLLOIDS},
  year = {2018},
  volume = {82},
  pages = {457-465},
  doi = {{10.1016/j.foodhyd.2018.04.027}}
}
Ogruc Ildiz G, Konarska J and Fausto R ({2018}), "Structural transformations of 3-fluoro and 3-fluoro-4-methoxy benzaldehydes under cryogenic conditions: A computational and low temperature infrared spectroscopy investigation", CHEMICAL PHYSICS., MAY 31, {2018}. Vol. {508}, pp. {7-19}.
Abstract: Structural transformations of 3-fluorobenzaldehyde (C7H5FO, 3FBA) and
3-fluoro-4-methoxybenzaldehyde (C8H7FO2, 3F4MBA), taking place in
different solid phase environments and at low temperature, were
investigated by infrared spectroscopy, complemented by quantum chemistry
calculations undertaken at the DFT(B3LYP)/6-311++G(d,p) level of
approximation. The studied compounds were isolated from gas phase into
cryogenic inert matrices (Ar, Xe), allowing to characterize their
equilibrium conformational composition in gas-phase at room temperature.
In both cases, two conformers differing by the orientation of the
aldehyde moiety (with the carbonyl aldehyde bond as or trans in relation
to the aromatic ring fluorine substituent) were found to coexist, with
the as conformer being slightly more populated than the trans form. In
situ narrowband UV irradiation of the as-deposited matrices led either
to preferential isomerization of the as conformer into the trans form or
decarbonylation of both conformers, depending on the used excitation
wavelength. Deposition of the vapours of 3F4MBA only, onto the cold (15
K) substrate, produced an amorphous solid containing also both the as
and trans conformers of the compound. Subsequent heating of the
amorphous phase up to 268 K led to crystallization of the compound,
which is accompanied by conformational selection, the as form being the
single species present in the crystal. The experimentally observed
transformations of the studied compounds, together with the structural
and vibrational results obtained from the performed quantum chemical
calculations, allowed a detailed structural and vibrational
characterization of the individual conformers. (C) 2018 Elsevier B.V.
All rights reserved.
BibTeX:
@article{ISI:000432797900002,
  author = {Ogruc Ildiz, G. and Konarska, J. and Fausto, R.},
  title = {Structural transformations of 3-fluoro and 3-fluoro-4-methoxy benzaldehydes under cryogenic conditions: A computational and low temperature infrared spectroscopy investigation},
  journal = {CHEMICAL PHYSICS},
  year = {2018},
  volume = {508},
  pages = {7-19},
  doi = {{10.1016/j.chemphys.2018.04.011}}
}
Varandas AJC ({2018}), "Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry", In ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69. Vol. {69}, pp. {177-203}.
Abstract: Because the one-electron basis set limit is difficult to reach in
correlated post-Hartree-Fock ab initio calculations, the low-cost route
of using methods that extrapolate to the estimated basis set limit
attracts immediate interest. The situation is somewhat more satisfactory
at the Hartree-Fock level because numerical calculation of the energy is
often affordable at nearly converged basis set levels. Still,
extrapolation schemes for the Hartree-Fock energy are addressed here,
although the focus is on the more slowly convergent and computationally
demanding correlation energy. Because they are frequently based on the
gold-standard coupled-cluster theory with single, double, and
perturbative triple excitations [CCSD(T)], correlated calculations are
often affordable only with the smallest basis sets, and hence
single-level extrapolations from one raw energy could attain maximum
usefulness. This possibility is examined. Whenever possible, this review
uses raw data from second-order Moller-Plesset perturbation theory, as
well as CCSD, CCSD(T), and multireference configuration interaction
methods. Inescapably, the emphasis is on work done by the author's
research group. Certain issues in need of further research or review are
pinpointed.
BibTeX:
@incollection{ISI:000433067000008,
  author = {Varandas, Antonio J. C.},
  editor = {Johnson, MA and Martinez, TJ},
  title = {Straightening the Hierarchical Staircase for Basis Set Extrapolations: A Low-Cost Approach to High-Accuracy Computational Chemistry},
  booktitle = {ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 69},
  year = {2018},
  volume = {69},
  pages = {177-203},
  doi = {{10.1146/annurev-physchem-050317-021148}}
}
Gowthami K, Suppuraj P, Thirunarayanan G, Krishnakumar B, do Nascimento Sobral AJF, Swaminathan M and Muthuvel I ({2018}), "Fe2V4O13 assisted hetero-Fenton mineralization of methyl orange under UV-A light irradiation", IRANIAN CHEMICAL COMMUNICATION., WIN, {2018}. Vol. {6}({1}), pp. {97-108}.
Abstract: Fe2V4O13 is prepared and characterized by X-ray diffraction (XRD),
Fourier transform infrared (FT-IR), UV-diffuse reflectance spectroscopy
(UV-DRS), high resolution scanning electron microscopy (HR-SEM) using
energy dispersive X-ray spectroscopy (EDX) analysis. The hetero-Fenton
catalyst can be used to mineralize Methyl Orange (MO) under UV-A light.
The mineralization rate is influenced by hydrogen peroxide (H2O2)
concentration, pH, and catalyst loading. The reusability of Fe2V4O13 is
analyzed by five successive runs. At the maximum, 95% of degradation is
observed in all five cycles. Therefore, the Fe2V4O13 catalyst is found
to be reusable. The mineralization is confirmed by chemical oxygen
demand (COD) measurements. Mechanism of the heterophoto-Fenton process
is also proposed.
BibTeX:
@article{ISI:000433447600012,
  author = {Gowthami, Kaliyamoorthy and Suppuraj, Palusamy and Thirunarayanan, Ganesamoorthy and Krishnakumar, Balu and do Nascimento Sobral, Abilio Jose Fraga and Swaminathan, Meenakshisundaram and Muthuvel, Inbasekaran},
  title = {Fe2V4O13 assisted hetero-Fenton mineralization of methyl orange under UV-A light irradiation},
  journal = {IRANIAN CHEMICAL COMMUNICATION},
  year = {2018},
  volume = {6},
  number = {1},
  pages = {97-108}
}
Gamelas JAF, Azpeitia M, Ferreira PJ and Tejado A ({2018}), "Surface Energy and Lewis Acid-base Characteristics of Lignocellulosic Fibers upon Modification by Chemical Vapor Deposition of Trichloromethylsilane: An Inverse Gas Chromatography Study", JOURNAL OF WOOD CHEMISTRY AND TECHNOLOGY. Vol. {38}({3}), pp. {264-275}.
Abstract: The surface of a thermomechanical pulp (TMP), containing 26wt% of
lignin, was modified by silanization with trichloromethylsilane (TCMS)
via chemical vapor deposition, and thoroughly analyzed for its
physicochemical properties by inverse gas chromatography (attenuated
total reflection-Fourier transform infrared spectroscopy and X-ray
photoelectron spectroscopy being used as complementary tools). For a
2-min TCMS-treated TMP, a decrease of the dispersive component of the
surface energy from 38 to 14mJ m(-2) (at 40 degrees C), and, at the same
time, an increase of the Lewis acidic and Lewis basic characters were
found. The surface of this sample, modified in a high extent, was
similar to that of a bleached kraft pulp (<0.1wt% of lignin) subjected
to the same silanization process, which is suggested as being due, in
both cases, to the formation of a methyl-silica coating on the fiber's
surface. The new silanized fibers obtained from cheap TMP can be used
for the production of a new generation of biocomposites with a variety
of matrices.
BibTeX:
@article{ISI:000433547700010,
  author = {Gamelas, J. A. F. and Azpeitia, M. and Ferreira, P. J. and Tejado, A.},
  title = {Surface Energy and Lewis Acid-base Characteristics of Lignocellulosic Fibers upon Modification by Chemical Vapor Deposition of Trichloromethylsilane: An Inverse Gas Chromatography Study},
  journal = {JOURNAL OF WOOD CHEMISTRY AND TECHNOLOGY},
  year = {2018},
  volume = {38},
  number = {3},
  pages = {264-275},
  doi = {{10.1080/02773813.2018.1454961}}
}
Goncalves D, Vassalo AR, Mamede AP, Makhoul C, Piga G, Cunha E, Marques MPM and Batista de Carvalho LAE ({2018}), "Crystal clear: Vibrational spectroscopy reveals intrabone, intraskeleton, and interskeleton variation in human bones", AMERICAN JOURNAL OF PHYSICAL ANTHROPOLOGY., JUN, {2018}. Vol. {166}({2}), pp. {296-312}.
Abstract: ObjectivesVibrational spectroscopy is a valuable tool for the study of
burned skeletal remains. Nonetheless, most investigations have been
focused on a limited number of samples as well as on faunal bones rather
than human bones. Conclusions based on those investigations may lack
representativeness, namely about the intrabone, intra- and interskeleton
variability of several chemometric indices. We aimed to investigate this
issue on a large sample of human bones.
Material and MethodsPowder samples were collected from 168 bones from
four human skeletons. The sampling targeted 47 long bones, 72 short
bones, and 49 tarsal bones as well as different bone regions in a total
of 638 powder samples. Bones were experimentally burned in an electric
muffle furnace for two hours to maximum temperatures ranging from 400
degrees C to 1000 degrees C. Another 623 burned samples were then
collected totaling 1261 samples subjected to FTIR-ATR analysis. The CI,
BPI, C/C, and OH/P indices were calculated.
ResultsAn important intrabone, intra- and interskeleton variation was
observed, especially for the BPI. The CI, C/C, and OH/P indices revealed
much less variation so site-specific sampling may not be as critical in
these cases. Clear differences between our results and those from
previous investigations were observed, namely on the temperature
increment evolution of the CI and C/C indices.
DiscussionThe relatively large heterogeneity, especially at the
intrabone level, is possibly the consequence of microstructural bone
differences. The dissimilarities observed between our investigation and
other published studies are probably due to the fact that the samples
used here came from human rather than faunal bones. Also, our samples
were buried previously to the experimental burning so this may also
partly explain our contrasting results, since previous research was
mostly performed on fresh bone. Future inferences based on vibrational
spectroscopy analyses should take into account the possible effect of
all these sources.
BibTeX:
@article{ISI:000434040900003,
  author = {Goncalves, D. and Vassalo, A. R. and Mamede, A. P. and Makhoul, C. and Piga, G. and Cunha, E. and Marques, M. P. M. and Batista de Carvalho, L. A. E.},
  title = {Crystal clear: Vibrational spectroscopy reveals intrabone, intraskeleton, and interskeleton variation in human bones},
  journal = {AMERICAN JOURNAL OF PHYSICAL ANTHROPOLOGY},
  year = {2018},
  volume = {166},
  number = {2},
  pages = {296-312},
  doi = {{10.1002/ajpa.23430}}
}
Santos JMC, Travassos DRS, Ferreira P, Marques DS, Gil MH, Miguel SP, Ribeiro MP, Correia IJ and Baptista CMSG ({2018}), "Engineering star-shaped lactic acid oligomers to develop novel functional adhesives", JOURNAL OF MATERIALS RESEARCH., MAY 28, {2018}. Vol. {33}({10}), pp. {1463-1474}.
Abstract: Direct polycondensation of L-lactic acid with a comonomer allows
tailoring the properties of the product from the very first step. The
viscous L-lactic acid co-oligomers with star-shaped architectures
obtained were modified with three different acrylate monomers.
Regardless the functionalization agent, UV curing was fast and all
materials were cell compatible and promoted cell adhesion. The physical
properties of the three star-shaped films exhibited a consistent trend
as swelling capacity, hydrolytic instability, and gel content decreased
simultaneously. A higher network density increased crosslinking degree
and gel content among the films with an isocyanate group. The
methacrylic end group functionalized material, lowest molecular weight,
consistently exhibited the higher hydrolytic instability. Comparison of
physical properties of these films with the corresponding linear
materials reported previously confirmed the influence of precursor
molecular architecture on the final material. The methodology developed
herein is prone to scale-up and lead to the industrial production of new
bioadhesives.
BibTeX:
@article{ISI:000434375500014,
  author = {Santos, Joao M. C. and Travassos, Diana R. S. and Ferreira, Paula and Marques, Dina S. and Gil, Maria H. and Miguel, Sonia P. and Ribeiro, Maximiano P. and Correia, Ilidio J. and Baptista, Cristina M. S. G.},
  title = {Engineering star-shaped lactic acid oligomers to develop novel functional adhesives},
  journal = {JOURNAL OF MATERIALS RESEARCH},
  year = {2018},
  volume = {33},
  number = {10},
  pages = {1463-1474},
  doi = {{10.1557/jmr.2018.73}}
}
Singhal A, Cloete S, Quinta-Ferreira R and Amini S ({2018}), "Verification of Heat and Mass Transfer Closures in Industrial Scale Packed Bed Reactor Simulations", ENERGIES., APR, {2018}. Vol. {11}({4})
Abstract: Particle-resolved direct numerical simulation (PR-DNS) is known to
provide an accurate detailed insight into the local flow phenomena in
static particle arrays. Most PR-DNS studies in literature do not account
for reactions taking place inside the porous particles. In this study,
PR-DNS is performed for catalytic reactions inside the particles using
the multifluid approach where all heat and mass transfer phenomena are
directly resolved both inside and outside the particles. These
simulation results are then used to verify existing 1D model closures
from literature over a number of different reaction parameters including
different reaction orders, multiple reactions and reactants, interacting
reactions, and reactions involving gas volume generation/consumption
inside the particle. Results clearly showed that several modifications
to existing 1D model closures are required to reproduce PR-DNS results.
The resulting enhanced 1D model was then used to accurately simulate
steam methane reforming, which includes all of the aforementioned
reaction complexities. The effect of multiple reactants was found to be
the most influential in this case.
BibTeX:
@article{ISI:000434703400116,
  author = {Singhal, Arpit and Cloete, Schalk and Quinta-Ferreira, Rosa and Amini, Shahriar},
  title = {Verification of Heat and Mass Transfer Closures in Industrial Scale Packed Bed Reactor Simulations},
  journal = {ENERGIES},
  year = {2018},
  volume = {11},
  number = {4},
  doi = {{10.3390/en11040805}}
}
Pinto I M, Salgado R, Laia CAT, Cooper WJ, Sontag G, Burrows HD, Branco L, Vale C and Noronh JP ({2018}), "The effect of chloride ions and organic matter on the photodegradation of acetamiprid in saline waters", JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY., JUN 1, {2018}. Vol. {360}, pp. {117-124}.
Abstract: The photodegradation kinetics of the neonicotinoid insecticide
acetamiprid (ACT) was investigated under different conditions of pH,
salinity and dissolved organic matter (DOM). Photodegradation of ACT in
saline and freshwaters followed pseudo-first-order kinetics. Varying pH
from 5 to 9 did not significantly affect the photodegradation rate
constants (k(p)) of ACT. Addition of chloride ions increased
significantly the value of k(p). In the presence of AHA, 10 mg L-1, k(p)
was reduced to approximately 34% of that in sodium chloride solutions
35 g L-1 The observed inhibition may be a consequence of the antioxidant
properties of DOM and/or the shading of DOM in the solution. In coastal
waters, k(p) showed a tendency to increase with increasing, of salinity
and to decrease in the presence of DOM. This is an important outcome
since coastal lagoons are important and dynamic systems that are likely
to be highly influenced by global climate changes.
BibTeX:
@article{ISI:000434750300014,
  author = {Pinto, I, M. and Salgado, R. and Laia, C. A. T. and Cooper, William J. and Sontag, G. and Burrows, Hugh D. and Branco, L. and Vale, C. and Noronh, J. P.},
  title = {The effect of chloride ions and organic matter on the photodegradation of acetamiprid in saline waters},
  journal = {JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY},
  year = {2018},
  volume = {360},
  pages = {117-124},
  doi = {{10.1016/j.jphotochem.2018.04.020}}
}
Basso J, Miranda A, Sousa J, Pais A and Vitorino C ({2018}), "Repurposing drugs for glioblastoma: From bench to bedside", CANCER LETTERS. Vol. {428}, pp. {173-183}.
Abstract: Glioblastoma multiforme is the most common, aggressive and lethal type
of brain tumor. It is a stage IV cancer disease with a poor prognosis,
as the current therapeutic options (surgery, radiotherapy and
chemotherapy) are not able to eradicate tumor cells. The approach to
treat glioblastoma has not suffered major changes over the last decade
and temozolomide (TMZ) remains the mainstay for chemotherapy. However,
resistance mechanisms to TMZ and other chemotherapeutic agents are
becoming more frequent. The lack of effective options is a reality that
may be counterbalanced by repositioning known and commonly used drugs
for other diseases. This approach takes into consideration the available
pharmacokinetic, pharmacodynamic, toxicity and safety data, and allows a
much faster and less expensive drug and product development process.
In this review, an extensive literature search is conducted aiming to
list drugs with repurposing usage, based on their preferential damage in
glioblastoma cells through various mechanisms. Some of these drugs have
already entered clinical trials, exhibiting favorable outcomes, which
sparks their potential application in glioblastoma treatment. (C) 2018
Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000435058600016,
  author = {Basso, Joao and Miranda, Ana and Sousa, Joao and Pais, Alberto and Vitorino, Carla},
  title = {Repurposing drugs for glioblastoma: From bench to bedside},
  journal = {CANCER LETTERS},
  year = {2018},
  volume = {428},
  pages = {173-183},
  doi = {{10.1016/j.canlet.2018.04.039}}
}
Senthilraja A, Krishnakumar B, Hariharan R, Sobral AJFN, Surya C, John NAA and Shanthi M ({2018}), "Synthesis and characterization of bimetallic nanocomposite and its photocatalytic, antifungal and antibacterial activity", SEPARATION AND PURIFICATION TECHNOLOGY., AUG 31, {2018}. Vol. {202}, pp. {373-384}.
Abstract: Although noble metals were used as dopants, the synthesized composite is
an economically and environmentally friendly photocatalyst, based on
very low concentrations (Au-1 wt% and Ag-5 wt of both metals and its
reusability in degradation experiments. The bimetallic photocatalyst was
characterized by different techniques. Photocatalytic activity of Ag
loaded Au/ZnO was evaluated by irradiating the sample solution under
solar light and taking Acid Red 18 (AR 18) as an organic dye. The
photocatalytic trials confirmed that the Ag-Au/ZnO composite exhibited
improved photocatalytic efficiency compared with Ag-ZnO, Au-ZnO,
commercial ZnO, bare ZnO, TiO2-P25 and TiO2 (Aldrich) at pH 11 for the
mineralization of Acid Red 18 dye. The effects of operational parameters
such as the amount of photocatalyst, dye concentration, initial pH on
photomineralization of AR 18 dye have been analyzed. Degradation
intermediates were analyzed by GC MS, and a degradation pathway was
proposed. A mechanism is proposed for the degradation of AR 18 under
solar light. Moreover, the Ag-Au/ZnO sample showed excellent stability
after four photodegradation cycling runs. The antifungal activity of the
prepared materials was tested against Aspergillus flavus, Aspergillus
niger, Penicillin chryogenum, Trigoderrna veride and Fusarium oxysporum
and their antibacterial activity was tested against Bacillus subtilis,
Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus,
streptococcus pyogenes. All doped ZnOs have moderate to good activity
compared with bare ZnO.
BibTeX:
@article{ISI:000435063000040,
  author = {Senthilraja, A. and Krishnakumar, Balu and Hariharan, R. and Sobral, Abilio J. F. N. and Surya, C. and John, N. Agnel Arul and Shanthi, M.},
  title = {Synthesis and characterization of bimetallic nanocomposite and its photocatalytic, antifungal and antibacterial activity},
  journal = {SEPARATION AND PURIFICATION TECHNOLOGY},
  year = {2018},
  volume = {202},
  pages = {373-384},
  doi = {{10.1016/j.seppur.2018.04.015}}
}
Peres IM and Jorge Rodrigues SP ({2018}), "From Jane Marcet to the Viscount of Vilarinho de Sao Romao: conversations about chemistry in the nineteenth century", HISTORIA CIENCIAS SAUDE-MANGUINHOS., APR-JUN, {2018}. Vol. {25}({2}), pp. {469-495}.
Abstract: June Mar Conversations on chemistry was adapted Mid published in
Portuguese by Antonio Teixeira Girao in 1834, based on a translation or
Anselme Payen's adaptatiom released in 1825. Girao added many notes and
a new chapter to his version. The article analyzes the scientific
content and circumstances surrounding publication of Girao's book within
the context of the diverse approaches used in adapting Conversations at
different moments in lime and in different countries. The analysis draws
from our compilation of editions accessible online at public libraries
around the world. It also explores issues related to authorship,
translation, adaptation, and gender in scientific publishing in the
nineteenth century.
BibTeX:
@article{ISI:000435145900011,
  author = {Peres, Isabel Marilia and Jorge Rodrigues, Sergio Paulo},
  title = {From Jane Marcet to the Viscount of Vilarinho de Sao Romao: conversations about chemistry in the nineteenth century},
  journal = {HISTORIA CIENCIAS SAUDE-MANGUINHOS},
  year = {2018},
  volume = {25},
  number = {2},
  pages = {469-495},
  doi = {{10.1590/S0104-59702018000200010}}
}
Moreira R, Ochoa E, Pinilla JL, Portugal A and Suelves I ({2018}), "Liquid-Phase Hydrodeoxygenation of Guaiacol over Mo2C Supported on Commercial CNF. Effects of Operating Conditions on Conversion and Product Selectivity", CATALYSTS., APR, {2018}. Vol. {8}({4})
Abstract: In this work, a Mo2C catalyst that was supported on commercial carbon
nanofibers (CNF) was synthetized and tested in the hydrodeoxygenation
(HDO) of guaiacol. The effects of operating conditions (temperature and
pressure) and reaction time (2 and 4 h) on the conversion of guaiacol
and products selectivity were studied. The major reaction products were
cresol and phenol, followed by xylenols and toluene. The use of more
severe operating conditions during the HDO of guaiacol caused a
diversification in the reaction pathways, and consequently in the
selectivity to products. The formation of phenol may have occurred by
demethylation of guaiacol, followed by dehydroxylation of catechol,
together with other reaction pathways, including direct guaiacol
demethoxylation, and demethylation of cresols. X-ray diffraction (XRD)
analysis of spent catalysts did not reveal any significant changes as
compared to the fresh catalyst.
BibTeX:
@article{ISI:000435186400004,
  author = {Moreira, Rui and Ochoa, Elba and Pinilla, Jose Luis and Portugal, Antonio and Suelves, Isabel},
  title = {Liquid-Phase Hydrodeoxygenation of Guaiacol over Mo2C Supported on Commercial CNF. Effects of Operating Conditions on Conversion and Product Selectivity},
  journal = {CATALYSTS},
  year = {2018},
  volume = {8},
  number = {4},
  doi = {{10.3390/catal8040127}}
}
Maleita CMN and Abrantes IMO ({2018}), "On the species status of Laimaphelenchus hyrcanus and L.belgradiensis", FOREST PATHOLOGY., JUN, {2018}. Vol. {48}({3})
Abstract: Laimaphelenchus belgradiensis and L.hyrcanus species, both recently
described, were morphologically, morphometrically and molecularly
compared based on original descriptions, including photomicrographs and
drawings. Although L.belgradiensis males were not found, all female
morphological and morphometric characters are comparable for the two
Laimaphelenchus species. The shape and structure of the tail tip,
currently considered to be one of the most important morphological
character used for differentiation within the genus, does not differ
between L.belgradiensis and L.hyrcanus: four pedunculated tubercles in a
square position, ending in 9-10/10-12 finger-like protrusions.
Additionally, the D2-D3 expansion segments of the large subunit of
ribosomal RNA were also very similar, with only three differences in
alignment. Thus, this study proposes the taxonomic status of
L.belgradiensis as a junior synonym of L.hyrcanus.
BibTeX:
@article{ISI:000435261700013,
  author = {Maleita, C. M. N. and Abrantes, I. M. O.},
  title = {On the species status of Laimaphelenchus hyrcanus and L.belgradiensis},
  journal = {FOREST PATHOLOGY},
  year = {2018},
  volume = {48},
  number = {3},
  doi = {{10.1111/efp.12425}}
}
Antonio J, Tadeu A, Marques B, Almeida JAS and Pinto V ({2018}), "Application of rice husk in the development of new composite boards", CONSTRUCTION AND BUILDING MATERIALS., JUL 10, {2018}. Vol. {176}, pp. {432-439}.
Abstract: The main objective of the paper is to propose a new composite material
incorporating rice husk. This paper reports an experimental study on the
mechanical, thermal and acoustic performance of new composite boards
made of rice husk waste intended for construction applications. In this
study, rice husk was mixed with expanded cork granules or recycled
rubber granules in 50/50 and 75/25 (weight percent) proportions. A
TDI-based polyurethane pre-polymer was used as binder in 20% of the
mass of the fillers. A sufficient number of small boards were produced
to perform small-scale tests and assess properties such as compressive
strength, thermal conductivity, dynamic stiffness, improvement in impact
sound insulation, sound absorption and transmission loss.
The results are very interesting, in particular: the thermal
conductivity, at 10 degrees C, varies from lambda(10) = 60.0 mW/(m.K) to
lambda(10) = 74.3 mW/(m.K); the weighted reduction of the impact sound
pressure level, Delta L-w ranges from 20 dB to 27 dB; the noise
reduction coefficient (NRC) ranges from 0.15 to 0.45, with maximum sound
absorption coefficient of 0.96 for composite B1. These results suggest
that optimized construction solutions based on these composite materials
could improve the thermal and acoustic performance of buildings. (C)
2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000435620000043,
  author = {Antonio, Julieta and Tadeu, Antonio and Marques, Beatriz and Almeida, Joao A. S. and Pinto, Vasco},
  title = {Application of rice husk in the development of new composite boards},
  journal = {CONSTRUCTION AND BUILDING MATERIALS},
  year = {2018},
  volume = {176},
  pages = {432-439},
  doi = {{10.1016/j.conbuildmat.2018.05.028}}
}
Luz AFS, Pucelik B, Pereira MM, Dabrowski JM and Arnaut LG ({2018}), "Translating phototherapeutic indices from in vitro to in vivo photodynamic therapy with bacteriochlorins", LASERS IN SURGERY AND MEDICINE., JUL, {2018}. Vol. {50}({5, SI}), pp. {451-459}.
Abstract: ObjectiveTo compare hydrophilic and lipophilic bacteriochlorin
photosensitizers in the photodynamic therapy of cancer, and relate their
properties and in vitro phototoxicities to the efficacy of in vivo PDT
treatments.
Materials and MethodsPhotochemical characterization of a hydrophilic
bacteriochlorin (F2BOH) photosensitizer, and its use in PDT was compared
with the performance of a closely related but water-insoluble
bacteriochlorin (F(2)BMet or redaporfin). Biodistribution,
pharmacokinetics, skin photosensitivity, PDT efficacy and immune
responses of two bacteriochlorins were compared. PDT in vitro employed
CT26 colon carcinoma cells. BALB/c mice bearing CT26 cells were treated
according to a protocol where the illumination of the subcutaneous tumor
is performed 15minute after intravenous administration of the
photosensitizer, while it is in the vascular compartment (vascular-PDT).
ResultsF(2)BOH has photochemical properties comparable to redaporfin and
both are promising photosensitizers for PDT. Although, F2BOH is 10 times
less phototoxic in vitro than redaporfin, the phototoxicity of F2BOH in
vascular-PDT is comparable to that of redaporfin. This is consistent
with the fact that the vasculature is the main target of vascular-PDT.
F2BOH-PDT led to long-term cures and stimulation of the immune system.
ConclusionF(2)BOH is soluble in aqueous media, photostable, has a
convenient elimination half-life of 44hours and leads to very low skin
photosensitivity one week after administration. F2BOH and redaporfin are
both very phototoxic in vascular-PDT, but this could not be anticipated
from their widely different phototherapeutic indices in vitro. PDT with
F2BOH enabled long-term cures of BALB/c mice with subcutaneously
implanted CT26 tumors, and the cured mice rejected tumor re-inoculation
one year after the treatment. Lasers Surg. Med. 50:451-459, 2018. (c)
2018 Wiley Periodicals, Inc.
BibTeX:
@article{ISI:000435640900007,
  author = {Luz, Andre F. S. and Pucelik, Barbara and Pereira, Mariette M. and Dabrowski, Janusz M. and Arnaut, Luis G.},
  title = {Translating phototherapeutic indices from in vitro to in vivo photodynamic therapy with bacteriochlorins},
  journal = {LASERS IN SURGERY AND MEDICINE},
  year = {2018},
  volume = {50},
  number = {5, SI},
  pages = {451-459},
  doi = {{10.1002/lsm.22931}}
}
Calvete MJF and Dini D ({2018}), "Conjugated macrocyclic materials with photoactivated optical absorption for the control of energy transmission delivered by pulsed radiations", JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS., JUN, {2018}. Vol. {35}, pp. {56-73}.
Abstract: The control of the transmission of the energy transported by optical
waves is of extreme importance for the realization of those advanced
technologies which require high speed of operation and fast switching.
Such a task can be approached through the design and preparation of
materials that possess modulable optical properties. In the present
review the aspect of material science behind the realization of the
effect of optical limiting, OL (or optical power limiting, OPL), will be
considered focusing on those materials based on conjugated
metallo-macrocycles like porphyrins, phthalocyanines and derivatives.
The choice of these molecular materials for OL purposes is motivated by
the fact that the optical properties of such annulated systems can be
finely modulated in a controlled fashion by changing the chemical
structure of the complex. These changes involve the variation of the
central metal, the extent of electronic conjugation of the ring, the
nature and the number of peripheral ligands, and the eventual
introduction of axial ligands coordinated by a central metals with a
valence higher than +2. An attempt will be made to establish
relationships between the structure of the macrocyclic complex and the
relative OL properties taking into account the most recent developments
in the field. During this analysis we will also discuss the aspect of
optically passivity, i.e. the characteristic of the OL materials of
undergoing fast changes of optical properties according to an internal
mechanism of self-activation. (C) 2018 Elsevier B.V. All rights
reserved.
BibTeX:
@article{ISI:000435750500005,
  author = {Calvete, Mario J. F. and Dini, Danilo},
  title = {Conjugated macrocyclic materials with photoactivated optical absorption for the control of energy transmission delivered by pulsed radiations},
  journal = {JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS},
  year = {2018},
  volume = {35},
  pages = {56-73},
  doi = {{10.1016/j.jphotochemrev.2018.02.001}}
}
Arim AL, Quina MJ and Gando-Ferreira LM ({2018}), "Insights into the Sorption Mechanisms of Cr(III) by Chemically Modified Pine Bark", CHEMICAL ENGINEERING & TECHNOLOGY., JUL, {2018}. Vol. {41}({7}), pp. {1378-1389}.
Abstract: The mechanisms of Cr(III) sorption by pine bark treated chemically (MPB)
with NaOH were investigated. The removal of Cr(III) was found to be
strongly dependent on the initial pH. Thus, a model was developed for
describing the adsorption as a function of this variable. The removal
efficiencies as a function of the adsorbent dosage for different pH
values were predicted. The equilibrium data were well fitted by the
modified Langmuir isotherm. Ion exchange at equilibrium suggested
chromium uptake and Ca2+ release occurs approximately according to the
stoichiometry of the equilibrium reactions. Cr(III) desorption from MPB
with chelating agents was not very effective while high efficiencies
were achieved with HNO3 solutions.
BibTeX:
@article{ISI:000435930900012,
  author = {Arim, Aline L. and Quina, Margarida J. and Gando-Ferreira, Licinio M.},
  title = {Insights into the Sorption Mechanisms of Cr(III) by Chemically Modified Pine Bark},
  journal = {CHEMICAL ENGINEERING & TECHNOLOGY},
  year = {2018},
  volume = {41},
  number = {7},
  pages = {1378-1389},
  doi = {{10.1002/ceat.201800034}}
}
Prudente FV, Marques JMC and Pereira FB ({2018}), "Solvation of Li+ by argon: how important are three-body forces? (vol 19, pg 25707, 2017)", PHYSICAL CHEMISTRY CHEMICAL PHYSICS., JUN 28, {2018}. Vol. {20}({24}), pp. {16877-16882}.
BibTeX:
@article{ISI:000436032900060,
  author = {Prudente, Frederico V. and Marques, Jorge M. C. and Pereira, Francisco B.},
  title = {Solvation of Li+ by argon: how important are three-body forces? (vol 19, pg 25707, 2017)},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {24},
  pages = {16877-16882},
  doi = {{10.1039/c8cp91778g}}
}
Bouguerra S, Gavina A, Rasteiro MdG, Rocha-Santos T, Ksibi M and Pereira R ({2018}), "Deriviation of Terrestrial Predicted No-Effect Concentration (PNEC) for Cobalt Oxide Nanomaterial", In RECENT ADVANCES IN ENVIRONMENTAL SCIENCE FROM THE EURO-MEDITERRANEAN AND SURROUNDING REGIONS, VOLS I AND II. , pp. {405-407}.
BibTeX:
@inproceedings{ISI:000436178800127,
  author = {Bouguerra, Sirine and Gavina, Ana and Rasteiro, Maria da Graca and Rocha-Santos, Teresa and Ksibi, Mohamed and Pereira, Ruth},
  editor = {Kallel, A and Ksibi, M and BenDhia, H and Khelifi, N},
  title = {Deriviation of Terrestrial Predicted No-Effect Concentration (PNEC) for Cobalt Oxide Nanomaterial},
  booktitle = {RECENT ADVANCES IN ENVIRONMENTAL SCIENCE FROM THE EURO-MEDITERRANEAN AND SURROUNDING REGIONS, VOLS I AND II},
  year = {2018},
  pages = {405-407},
  note = {1st Euro-Mediterranean Conference for Environmental Integration (EMCEI), Sousse, TUNISIA, NOV 22-25, 2017},
  doi = {{10.1007/978-3-319-70548-4\_127}}
}
Selvaggio G, Coelho PMBM and Salvador A ({2018}), "Mapping the phenotypic repertoire of the cytoplasmic 2-Cys peroxiredoxin - Thioredoxin system. 1. Understanding commonalities and differences among cell types", REDOX BIOLOGY., MAY, {2018}. Vol. {15}, pp. {297-315}.
Abstract: The system (PTTRS) formed by typical 2-Cys peroxiredoxins (Prx),
thioredoxin (Trx), Trx reductase (TrxR), and sulfiredoxin (Srx) is
central in antioxidant protection and redox signaling in the cytoplasm
of eukaryotic cells. Understanding how the PTTRS integrates these
functions requires tracing phenotypes to molecular properties, which is
non-trivial. Here we analyze this problem based on a model that captures
the PTTRS' conserved features. We have mapped the conditions that
generate each distinct response to H2O2 supply rates (v(sup)), and
estimated the parameters for thirteen human cell types and for
Saccharomyces cerevisiae. The resulting composition-to-phenotype map
yielded the following experimentally testable predictions. The PTTRS
permits many distinct responses including ultra-sensitivity and
hysteresis. However, nearly all tumor cell lines showed a similar
response characterized by limited Trx-S- depletion and a substantial but
self-limited gradual accumulation of hyperoxidized Prx at high v(sup).
This similarity ensues from strong correlations between the TrxR, Srx
and Prx activities over cell lines, which contribute to maintain the
Prx-SS reduction capacity in slight excess over the maximal steady state
Prx-SS production. In turn, in erythrocytes, hepatocytes and HepG2 cells
high v(sup) depletes Trx-S- and oxidizes Prx mainly to Prx-SS. In all
nucleated human cells the Prx-SS reduction capacity defined a threshold
separating two different regimes. At sub-threshold v(sup) the
cytoplasmic H2O2 concentration is determined by Prx, nM-range and
spatially localized, whereas at supra-threshold v(sup) it is determined
by much less active alternative sinks and sM-range throughout the
cytoplasm. The yeast shows a distinct response where the Prx Tsa1
accumulates in sulfenate form at high v(sup). This is mainly due to an
exceptional stability of Tsa1's sulfenate. The implications of these
findings for thiol redox regulation and cell physiology are discussed.
All estimates were thoroughly documented and provided, together with
analytical approximations for system properties, as a resource for
quantitative redox biology.
BibTeX:
@article{ISI:000436226600028,
  author = {Selvaggio, Gianluca and Coelho, Pedro M. B. M. and Salvador, Armindo},
  title = {Mapping the phenotypic repertoire of the cytoplasmic 2-Cys peroxiredoxin - Thioredoxin system. 1. Understanding commonalities and differences among cell types},
  journal = {REDOX BIOLOGY},
  year = {2018},
  volume = {15},
  pages = {297-315},
  doi = {{10.1016/j.redox.2017.12.008}}
}
Verissimo LMP, Ramos ML, Justino LLG, Burrows HD, Cruz PF, Cabral V AMTDP, Veiga FJB, Esteso MA and Ribeiro ACF ({2018}), "The structure and diffusion behaviour of the 1:1 copper(II) complex of ethambutol in aqueous solution", JOURNAL OF MOLECULAR LIQUIDS., JUL 15, {2018}. Vol. {262}, pp. {63-70}.
Abstract: Ethambutol (as its dihydrochloride) is a bacteriostatic drug, which is
widely used as part of the Tuberculosis treatment protocol. It can also
act as a ligand for various metal ions, such as copper(II), leading to
complexes with potentially interesting applications in medicinal and
analytical chemistry. The structure of such complexes is relevant to the
question of the coordination geometry of the copper(II) ion in aqueous
solution. We report a structural study of the 1:1 complex formed between
ethambutol (Emb) and copper(II), using visible absorption, multinuclear
NMR (H-1 and C-13), and EPR spectroscopies, and density functional
theory (DFT) calculations. These all support a pentacoordinate structure
with a distorted square pyramidal geometry involving a central Cu(II)
ion coordinated by a tetradentate Emb ligand and one water molecule. The
diffusion behaviour of this complex has been studied, and is compared
with that of the free ligand by measuring limiting mutual diffusion
coefficients for aqueous systems at 25 degrees C using the Taylor
dispersion method. From these results, we have estimated the tracer
diffusion coefficient of ethambutol in supporting solutions of copper
nitrate and the limiting diffusion coefficients of the 1:1 complex
formed between ethambutol and copper ion. By using the Stokes-Einstein
equation, the limiting hydrodynamic radii of this complex, R-h, have
also been estimated and are compared with the free Emb. (C) 2018
Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000436349300008,
  author = {Verissimo, L. M. P. and Ramos, M. L. and Justino, L. L. G. and Burrows, H. D. and Cruz, P. F. and Cabral, V, A. M. T. D. P. and Veiga, F. J. B. and Esteso, M. A. and Ribeiro, A. C. F.},
  title = {The structure and diffusion behaviour of the 1:1 copper(II) complex of ethambutol in aqueous solution},
  journal = {JOURNAL OF MOLECULAR LIQUIDS},
  year = {2018},
  volume = {262},
  pages = {63-70},
  doi = {{10.1016/j.molliq.2018.04.039}}
}
Caridade PJSB, Li J, Mota VC and Varandas AJC ({2018}), "The O plus NO(v) Vibrational Relaxation Processes Revisited", JOURNAL OF PHYSICAL CHEMISTRY A., JUN 21, {2018}. Vol. {122}({24}), pp. {5299-5310}.
Abstract: We have carried out a quasiclassical trajectory study of the O + NO(v)
energy transfer process using DMBE potential energy surfaces for the
ground-states of the (2)A' and (2)A `' manifolds. State-to-state
vibrational relaxation rate constants have been computed over the
temperature range 298 and 3000 K and initial vibrational states between
v = 1 and 9. The momentum-Gaussian binning approach has been employed to
calculate the probability of the vibrational transitions. A comparison
of the calculated state-to-state rate coefficients with the results from
experimental studies and previous theoretical calculations shows the
relevance of the 1 (2)A `' potential energy surface to the title
vibrational relaxation process.
BibTeX:
@article{ISI:000436379600007,
  author = {Caridade, P. J. S. B. and Li, Jing and Mota, V. C. and Varandas, A. J. C.},
  title = {The O plus NO(v) Vibrational Relaxation Processes Revisited},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2018},
  volume = {122},
  number = {24},
  pages = {5299-5310},
  doi = {{10.1021/acs.jpca.8b03431}}
}
Quina MJ, Bontempi E, Bogush A, Schlumberger S, Weibel G, Braga R, Funari V, Hyks J, Rasmussen E and Lederer J ({2018}), "Technologies for the management of MSW incineration ashes from gas cleaning: New perspectives on recovery of secondary raw materials and circular economy", SCIENCE OF THE TOTAL ENVIRONMENT., SEP 1, {2018}. Vol. {635}, pp. {526-542}.
Abstract: Environmental policies in the European Union focus on the prevention of
hazardouswaste and aimtomitigate its impact on human health and
ecosystems. However, progress is promoting a shift in perspective from
environmental impacts to resource recovery. Municipal solid waste
incineration (MSWI) has been increasing in developed countries, thus the
amount of air pollution control residues (APCr) and fly ashes (FA) have
followed the same upward trend. APCr from MSWI is classified as
hazardous waste in the List ofWaste (LoW) and as an absolute entry (19
01 07*), but FA may be classified as a mirror entry (19 0 13*/19 01
14). These properties arise mainly fromtheir content in soluble salts,
potentially toxicmetals, trace organic pollutants and high pHin contact
with water. Since these residues have been mostly disposed of in
underground and landfills, other possibilities must be investigated to
recover secondary raw materials and products. According to the
literature, four additional routes of recovery have been found:
detoxification (e.g. washing), product manufacturing (e.g. ceramic
products and cement), practical applications (e.g. CO2 sequestration)
and recovery of materials (e.g. Zn and salts). This work aims to
identify the best available technologies for material recovery in order
to avoid landfill solutions. Within this scope, six case studies are
presented and discussed: recycling in lightweight aggregates,
glass-ceramics, cement, recovery of zinc, rare metals and salts.
Finally, future perspectives are provided to advance understanding of
this anthropogenic waste as a source of resources, yet tied to
safeguards for the environment. (C) 2018 The Authors. Published by
Elsevier B.V.
BibTeX:
@article{ISI:000436494400051,
  author = {Quina, Margarida J. and Bontempi, Elza and Bogush, Anna and Schlumberger, Stefan and Weibel, Gisela and Braga, Roberto and Funari, Valerio and Hyks, Jiri and Rasmussen, Erik and Lederer, Jakob},
  title = {Technologies for the management of MSW incineration ashes from gas cleaning: New perspectives on recovery of secondary raw materials and circular economy},
  journal = {SCIENCE OF THE TOTAL ENVIRONMENT},
  year = {2018},
  volume = {635},
  pages = {526-542},
  doi = {{10.1016/j.scitotenv.2018.04.150}}
}
Golbedaghi R, Fausto R, Salehzadeh S, Tofani M and Safaraabadi S ({2018}), "Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II) complexes: Dimerization of binuclear Cu(II) complexes with help of perchlorate anions", INORGANICA CHIMICA ACTA., AUG 1, {2018}. Vol. {480}, pp. {27-32}.
Abstract: New macroacyclic Cu(II) and macrocyclic Ni(II) complexes,
[Cu2L1(ClO4)(2)](2) (1) and [NiClL2]ClO4 (2), respectively, have
been synthesized (H2L1 and H2L2 = Schiff bases). The Schiff bases
H(2)L(1)and H2L2 were prepared by the reaction of 2-[3-(formyl
phenoxy)-2-hydroxy propoxy] benzaldehyde and propanol amine and
propylene diamine respectively. Single crystal X-ray structure analysis
of 1 showed that the complex is tetranuclear, with two binuclear Cu(II)
units connected through coordination of deprotonated OH groups of one of
the propanol amine arms of each unit to the other one. In the structure
of each binuclear fragment, none of the donor atoms of the potentially
heptadentate (N2O5) ligand remained uncoordinated, and one oxygen atom
is bridged between the two Cu(II) ions. In addition, the crystal
structure analysis shows that two perchlorate ions are coordinated to
the Cu(II) metal centers. DFT studies show that the coordinated
perchlorate anions have the key role in the dimerization of the
binuclear Cu(II) species that give rise to complex 1. X-ray structure
analysis of 2 shows that it is a macrocyclic complex where all nitrogen
and oxygen atoms of the potentially pentadentate (N2O3) ligand are
coordinated to the Ni(II) central ion. In addition to the macrocyclic
Schiff base ligand, a chloride ion is also coordinated to the Ni(II)
ion. (C) 2018 Published by Elsevier B.V.
BibTeX:
@article{ISI:000436774400003,
  author = {Golbedaghi, Reza and Fausto, Rui and Salehzadeh, Sadegh and Tofani, Manijeh and Safaraabadi, Soraya},
  title = {Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II) complexes: Dimerization of binuclear Cu(II) complexes with help of perchlorate anions},
  journal = {INORGANICA CHIMICA ACTA},
  year = {2018},
  volume = {480},
  pages = {27-32},
  doi = {{10.1016/j.ica.2018.05.005}}
}
Freitas AI, Pereira V, Leca JM, Pereira AC, Albuquerque F and Marques JC ({2018}), "A Simple Emulsification-Assisted Extraction Method for the GC-MS/SIM Analysis of Wine Markers of Aging and Oxidation: Application for Studying Micro-Oxygenation in Madeira Wine", FOOD ANALYTICAL METHODS., AUG, {2018}. Vol. {11}({8}), pp. {2056-2065}.
Abstract: Sotolon and the heterocyclic acetals of glycerol are known as potential
aging and oxidation markers in fortified wines such as Madeira, Port,
and Sherry. Thus, determining the evolution of these compounds under
different oxidative aging conditions is important for fortified wine
quality purposes. This study proposes a new methodology based on a
miniaturized emulsification extraction followed by GC-MS/SIM, which was
developed and optimized to follow the formation of sotolon and
heterocyclic acetals in fortified wines that were submitted to
traditional accelerated aging and micro-oxygenation. The optimization
was achieved by means of a mixed-level factorial design, considering 3
factors: sample volume, extractant volume, and concentrated extract
volume, by performing 19 experiments in duplicate. The extraction was
optimized using 8 mL of wine sample, 5 mL of dichloromethane,
concentrating the extract up to 10-fold. The method performance was
evaluated for sotolon, using a matrix-matched calibration between 10 and
2000 mu g/L. The selectivity was confirmed through the analysis of real
samples. The methodology showed good linearity (R-2 = 0.999), high
sensitivity (LOQ = 6.8 mu g/L), recovery about 105 and good precision
(less than 8 and 9 evaluated by the variation of intra- and inter-day
measurements, respectively). This is the first methodology that revealed
to be an excellent tool to simultaneously follow the formation of
sotolon and heterocyclic acetals in Madeira wines, using an inexpensive,
simple, efficient, and effective experimental layout. Indeed, it was
shown that traditional accelerated aging and micro-oxygenation have
impact on the formation of such molecules.
BibTeX:
@article{ISI:000436902700002,
  author = {Freitas, Ana I. and Pereira, Vanda and Leca, Joao M. and Pereira, Ana C. and Albuquerque, Francisco and Marques, Jose C.},
  title = {A Simple Emulsification-Assisted Extraction Method for the GC-MS/SIM Analysis of Wine Markers of Aging and Oxidation: Application for Studying Micro-Oxygenation in Madeira Wine},
  journal = {FOOD ANALYTICAL METHODS},
  year = {2018},
  volume = {11},
  number = {8},
  pages = {2056-2065},
  doi = {{10.1007/s12161-018-1176-3}}
}
Matsushita AFY, Filho CMC, Pineiro M, Pais AACC and Valente AJM ({2018}), "Effect of Eu(III) and Tb(III) chloride on the gelification behavior of poly (sodium acrylate)", JOURNAL OF MOLECULAR LIQUIDS., AUG 15, {2018}. Vol. {264}, pp. {205-214}.
Abstract: Supramolecular gels are an important class of soft materials: they are
basically formed by solvent molecules inside in a 3D network structure
and can be considered from soft and weak to hard and tough, depending on
the respective mechanical properties. The gelation process can be
accomplished in different ways using, for example, the interaction
between a charged polymer and a metal ion. In this work, the interaction
between poly( acrylic acid) sodium salt (PSA) and the trivalent ion
(Eu3+ and Tb3+), to form luminescent gels, has been studied. For that, a
phase diagram for polymer-ion mixture was constructed showing that for
high molar ratios Ln(3+)/PSA different phase transitions occur. We have
focused our work in the region where the formation of weak and strong
gels is occurring. The phase transitions have been assessed by
rheological and luminescence measurements. From rheological
measurements, we have found that the mechanical strength of gels
increases by increasing the concentration of PSA, since the elastic
module (G') increases when the concentration of PSA increases. A similar
trend is found in yield stress values, from which the gel begins to
behave as a liquid. Thus, the higher the concentration of PSA the higher
is the yield stress. The frequency sweeps shows that Ln(3+)/PSA gels and
weak gels exhibit a rheological solid-type behavior, with a storage
module (G') predominating over loss modulus (G `') in the studied
frequency. The formation of the gel phase can also be followed by
fluorescence spectroscopy. It can be observed that the emission of
fluorescence increases by increasing the molar ratio Ln(3+)/PSA. Such
behavior may be explained by the binding of Ln(3+) to deprotonated PSA
and a decrease in the number of coordinated water molecules. However,
the formation of gel phase is reversible and dependent on the Ln(3+)
concentration. In fact, by increasing the molar ratio values above a
certain critical point, disaggregation of the gel structure occurs,
mainly due to electrostatic repulsions between ions Ln(3+) and
Ln(3+)/PSA aggregates; this is supported by the decrease in the emission
of fluorescence of Ln(3+) mixed solutions. The effect of Ln(3+) in the
PSA gel formation mechanism is complemented with the analysis of FTIR,
SEM and EDS mapping data. (C) 2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000436913900026,
  author = {Matsushita, Alan F. Y. and Filho, Cesar M. C. and Pineiro, Marta and Pais, Alberto A. C. C. and Valente, Artur J. M.},
  title = {Effect of Eu(III) and Tb(III) chloride on the gelification behavior of poly (sodium acrylate)},
  journal = {JOURNAL OF MOLECULAR LIQUIDS},
  year = {2018},
  volume = {264},
  pages = {205-214},
  doi = {{10.1016/j.molliq.2018.05.040}}
}
Lopes RF, da Costa JAP, Silva W, Viana BC, Marciano FR, Lobo AO and Sousa RRM ({2018}), "TiO2 anti-corrosive thin films on duplex stainless steel grown using cathodic cage plasma deposition", SURFACE & COATINGS TECHNOLOGY., AUG 15, {2018}. Vol. {347}, pp. {136-141}.
Abstract: Herein, we evaluated the influence of different experimental parameters
to obtain high anti-corrosive anatase TiO2 thin films on stainless steel
using a simple and low cost cathodic cage plasma deposition technique at
low pressure and temperature. The thin TiO2 films were deposited on
duplex stainless-steel (dimension). Different mixtures of O-2, H-2 and
Ar were used and further correlated with resulting structural properties
and corrosion resistance. The temperature was kept at 450 degrees C with
a deposition time from 1 to 4 h. Raman spectroscopy, grazing incidence
X-ray diffraction and a corrosion test were used to evaluate the TiO2
films. A thin TiO2 adherent, crystalline, protective film was obtained
when 60% H-2/40% Ar was used. Our proposed method to obtain TiO2 films
shows promise for use in different industrial applications.
BibTeX:
@article{ISI:000436917300015,
  author = {Lopes, Rudy F. and da Costa, Jose A. P. and Silva, Wanderson and Viana, Bartolomeu Cruz and Marciano, Fernanda Roberta and Lobo, Anderson Oliveira and Sousa, Romulo R. M.},
  title = {TiO2 anti-corrosive thin films on duplex stainless steel grown using cathodic cage plasma deposition},
  journal = {SURFACE & COATINGS TECHNOLOGY},
  year = {2018},
  volume = {347},
  pages = {136-141},
  doi = {{10.1016/j.surfcoat.2018.04.074}}
}
Gomes-da-Silva LC, Zhao L, Bezu L, Zhou H, Sauvat A, Liu P, Durand S, Leduc M, Souquere S, Loos F, Mondragon L, Sveinbjornsson B, Rekdal O, Boncompain G, Perez F, Arnaut LG, Kepp O and Kroemer G ({2018}), "Photodynamic therapy with redaporfin targets the endoplasmic reticulum and Golgi apparatus", EMBO JOURNAL., JUL 2, {2018}. Vol. {37}({13})
Abstract: Preclinical evidence depicts the capacity of redaporfin (Redp) to act as
potent photosensitizer, causing direct antineoplastic effects as well as
indirect immune-dependent destruction of malignant lesions. Here, we
investigated the mechanisms through which photodynamic therapy (PDT)
with redaporfin kills cancer cells. Subcellular localization and
fractionation studies based on the physicochemical properties of
redaporfin revealed its selective tropism for the endoplasmic reticulum
(ER) and the Golgi apparatus (GA). When activated, redaporfin caused
rapid reactive oxygen species-dependent perturbation of ER/GA
compartments, coupled to ER stress and an inhibition of the GA-dependent
secretory pathway. This led to a general inhibition of protein secretion
by PDT-treated cancer cells. The ER/GA play a role upstream of
mitochondria in the lethal signaling pathway triggered by
redaporfin-based PDT. Pharmacological perturbation of GA function or
homeostasis reduces mitochondrial permeabilization. In contrast, removal
of the pro-apoptotic multidomain proteins BAX and BAK or pretreatment
with protease inhibitors reduced cell killing, yet left the GA
perturbation unaffected. Altogether, these results point to the capacity
of redaporfin to kill tumor cells via destroying ER/GA function.
BibTeX:
@article{ISI:000436944400006,
  author = {Gomes-da-Silva, Ligia C. and Zhao, Liwei and Bezu, Lucillia and Zhou, Heng and Sauvat, Allan and Liu, Peng and Durand, Sylvere and Leduc, Marion and Souquere, Sylvie and Loos, Friedemann and Mondragon, Laura and Sveinbjornsson, Baldur and Rekdal, Oystein and Boncompain, Gaelle and Perez, Franck and Arnaut, Luis G. and Kepp, Oliver and Kroemer, Guido},
  title = {Photodynamic therapy with redaporfin targets the endoplasmic reticulum and Golgi apparatus},
  journal = {EMBO JOURNAL},
  year = {2018},
  volume = {37},
  number = {13},
  doi = {{10.15252/embj.201798354}}
}
Cova TF, Murtinho D, Pais AACC and Valente AJM ({2018}), "Combining Cellulose and Cyclodextrins: Fascinating Designs for Materials and Pharmaceutics", FRONTIERS IN CHEMISTRY., JUL 5, {2018}. Vol. {6}
Abstract: Cellulose and cyclodextrins possess unique properties that can be
tailored, combined, and used in a considerable number of applications,
including textiles, coatings, sensors, and drug delivery systems.
Successfully structuring and applying cellulose and cyclodextrins
conjugates requires a deep understanding of the relation between
structural, and soft matter behavior, materials, energy, and function.
This review focuses on the key advances in developing materials based on
these conjugates. Relevant aspects regarding structural variations,
methods of synthesis, processing and functionalization, and
corresponding supramolecular properties are presented. The use of
cellulose/cyclodextrin conjugates as intelligent platforms for
applications in materials science and pharmaceutical technology is also
outlined, focusing on drug delivery, textiles, and sensors.
BibTeX:
@article{ISI:000437434100001,
  author = {Cova, Tania F. and Murtinho, Dina and Pais, Alberto A. C. C. and Valente, Artur J. M.},
  title = {Combining Cellulose and Cyclodextrins: Fascinating Designs for Materials and Pharmaceutics},
  journal = {FRONTIERS IN CHEMISTRY},
  year = {2018},
  volume = {6},
  doi = {{10.3389/fchem.2018.00271}}
}
Silva J, Mendes M, Cova T, Sousa J, Pais A and Vitorino C ({2018}), "Unstructured Formulation Data Analysis for the Optimization of Lipid Nanoparticle Drug Delivery Vehicles", AAPS PHARMSCITECH., JUL, {2018}. Vol. {19}({5}), pp. {2383-2394}.
Abstract: Designing nanoparticle formulations with features tailored to their
therapeutic targets in demanding timelines assumes increased importance.
In this context, nanostructured lipid carriers (NLCs) offer an excellent
example of a drug delivery nanosystem that has been broadly explored in
the treatment of glioblastoma multiforme (GBM). Distinct fundamental NLC
quality attributes can be harnessed to fit this purpose, namely particle
size, size distribution, and zeta potential. These critical aspects
intrinsically depend on the formulation components, influencing drug
loading capacity, drug release, and stability of the NLCs. Wide
variations in their composition, including the type of lipids and other
surface modifier excipients, lead to differences on these parameters.
NLC target product profile involves small mean particle sizes, narrow
size distributions, and absolute values of zeta potential higher than 30
mV. In this work, a wealth of data previously obtained in experiments on
NLC preparation, encompassing, e.g., results of preliminary studies and
those of intermediate formulations, is analyzed in order to extract
information useful in further optimization studies. Principal component
analysis (PCA) and partial least squares (PLS) are performed to evaluate
the influence of NLC composition on the respective characteristics.
These methods provide a rapid and discriminatory analysis for
establishing a preformulation framework, by selecting the most suitable
types of lipids, surfactants, surface modifiers, and drugs, within the
set of investigated variables. The results have direct implications in
the optimization of formulation and processes.
BibTeX:
@article{ISI:000437772700040,
  author = {Silva, Jessica and Mendes, Maria and Cova, Tania and Sousa, Joao and Pais, Alberto and Vitorino, Carla},
  title = {Unstructured Formulation Data Analysis for the Optimization of Lipid Nanoparticle Drug Delivery Vehicles},
  journal = {AAPS PHARMSCITECH},
  year = {2018},
  volume = {19},
  number = {5},
  pages = {2383-2394},
  doi = {{10.1208/s12249-018-1078-0}}
}
Silva J, Milne BF and Nogueira F ({2018}), "Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism", JOURNAL OF PHYSICAL CHEMISTRY A., JUN 28, {2018}. Vol. {122}({25}), pp. {5666-5670}.
Abstract: First-principles calculations have been used to investigate the
potential use of circular dichroism (CD) spectroscopy in single-molecule
sensing. Using a real-space implementation of time-dependent density
functional theory (TDDFT), several systems involving single-walled
carbon nanotubes (SWCNT) and small molecules have been studied to
evaluate their CD response. Large induced CD (ICD) effects, differing
for each test molecule, were observed in all SWCNT-molecule complexes.
As the SWCNT used in this study shows no intrinsic CD response, the ICD
spectra are the result of interaction with the small molecules. This
finding is general and independent of the (a)chiral nature of the
adsorbed molecule. Our results indicate that it is possible to design a
system that uses SWCNT for detection of molecules using the change in CD
spectrum of the system induced by adsorption of the molecule onto the
SWCNT surface.
BibTeX:
@article{ISI:000437811100019,
  author = {Silva, Jaime and Milne, Bruce F. and Nogueira, Fernando},
  title = {Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
  year = {2018},
  volume = {122},
  number = {25},
  pages = {5666-5670},
  doi = {{10.1021/acs.jpca.8b03676}}
}
Baluchova S, Barek J, Tome LIN, Brett CMA and Schwarzova-Peckova K ({2018}), "Vanillylmandelic and Homovanillic acid: Electroanalysis at non-modified and polymer-modified carbon-based electrodes", JOURNAL OF ELECTROANALYTICAL CHEMISTRY., JUL 15, {2018}. Vol. {821}({SI}), pp. {22-32}.
Abstract: The electrochemical behaviour of two main catecholamine metabolites
serving as diagnostic tumour biomarkers, homovanillic acid (HVA) and
vanillylmandelic acid (VMA), on anodically oxidized boron doped diamond
(BDD) electrodes, non-modified glassy carbon electrodes (GCE), and GCE
modified by polymers, namely by Nafion (Nafion/GCE) and by poly(neutral
red) (PNR/GCE), was investigated. The voltammetric responses of both
biomarkers are strongly dependent on pH of the aqueous buffer solution
and electrode material used. BDD electrodes exhibit more positive
oxidation potentials and lower current densities for oxidation of both
analytes, depending also on the surface termination. Concentration
dependences were measured in 0.1 mol L-1 phosphate buffer pH 3.0, as
optimal supporting electrolyte for differential pulse voltammetric
determination. Achieved detection limits were 0.6, 0.9, 0.8, and 1.2 mu
mol L-1 for HVA and 0.4, 1.5, 2.4, and 1.1 mu mol L-1 for VMA at BDD
electrodes, non-modified GCE, Nafion/GCE, and PNR/GCE, respectively. The
limits of quantification for both organic compounds on all tested
electrode materials are sufficiently low for their determination in
urine. Verification of the possibility of simultaneous voltammetric
determination of the studied biomarkers in the mixture was also carried
out.
BibTeX:
@article{ISI:000437818600005,
  author = {Baluchova, Simona and Barek, Jiri and Tome, Luciana I. N. and Brett, Christopher M. A. and Schwarzova-Peckova, Karolina},
  title = {Vanillylmandelic and Homovanillic acid: Electroanalysis at non-modified and polymer-modified carbon-based electrodes},
  journal = {JOURNAL OF ELECTROANALYTICAL CHEMISTRY},
  year = {2018},
  volume = {821},
  number = {SI},
  pages = {22-32},
  note = {37th International Conference on Modern Electrochemical Methods, Jetrichovice, CZECH REPUBLIC, MAY 15-19, 2017},
  doi = {{10.1016/j.jelechem.2018.03.011}}
}
Lopes V ALC, Ribeiro AFG, Reis MPS, Silva DCM, Portugal I and Baptista CMSG ({2018}), "Distribution models for nitrophenols in a liquid-liquid system", CHEMICAL ENGINEERING SCIENCE., NOV 2, {2018}. Vol. {189}, pp. {266-276}.
Abstract: The formation of nitrophenols by-products is still of major concern for
the economics and environmental impact of the industrial process of
benzene (Bz) nitration to mononitrobenzene (MNB) with mixed acid
(sulphuric and nitric acids). The knowledge of nitrophenol (NP)
distribution ratios in the liquid-liquid mixture (D-j, j = NP\) is
desirable for process optimization and for understanding the reaction
mechanisms behind nitrophenols formation.
In this study, a data-driven approach was implemented to provide
prediction models for D-j of 2,4-dinitrophenol (DNP) and of
2,4,6-trinitrophenol (TNP) in a biphasic liquid system with a
composition representative of the industrial processes. In the first
step, screening tests were performed to identify the main variables
influencing the experimental equilibrium weight fractions of
nitrophenols in the aqueous phase (w(j,e)(A)). Subsequently two
independent data sets were built for development and external validation
of prediction multivariate linear regression (MLR) models, at 30 degrees
C. The fitting results (R-2 and R-ad(2) >= 0.90) and the prediction
results (R-pred,DNP(2) = 0.931, R-pred,TNP(2) = 0.908) confirmed the
quality of the w(j,e)(A) models. Statistical significant predictive MLR
models were also developed for D-j (which is related with w(j,e)(A)), at
30 degrees C, with DNP evidencing a higher affinity for the organic
phase (i.e. D-DNP approximate to 2D(TNP)). (C) 2018 Elsevier Ltd. All
rights reserved.
BibTeX:
@article{ISI:000437974700022,
  author = {Lopes, V, A. L. C. and Ribeiro, A. F. G. and Reis, M. P. S. and Silva, D. C. M. and Portugal, I and Baptista, C. M. S. G.},
  title = {Distribution models for nitrophenols in a liquid-liquid system},
  journal = {CHEMICAL ENGINEERING SCIENCE},
  year = {2018},
  volume = {189},
  pages = {266-276},
  doi = {{10.1016/j.ces.2018.04.056}}
}
Bras EM, Henriques MSC, Paixao JA and Fausto R ({2018}), "High Z ` Crystal Structure of a New Polymorph of a Thioimidazole Disulfide: Importance of Conformational Flexibility", CRYSTAL GROWTH & DESIGN., JUL, {2018}. Vol. {18}({7}), pp. {4167-4173}.
Abstract: A new polymorph of a thioimidazole disulfide (2- [(1H-imidazol-2-yl)
disulfanyl]-1H-irnidazole; IDI) was prepared, which exhibits a rare
crystal structure with 4 symmetry independent molecules (Z' = 4; Z = 16)
and all possible conformers predicted for the isolated molecule within
the crystal unit cell. The crystal structure is non-centrosymmetric, Ia
monoclinic space group, with cell parameters: a = 7.45910(10) angstrom,
b = 44.1680(8) angstrom, c = 11.3522(2) angstrom, and beta =
103.0240(10)degrees. The four symmetry independent molecules establish
an extensive hydrogen bond network involving NH groups as proton donors
and N atoms of neighboring molecules as acceptors. A computational
structural investigation of the isolated molecule of the compound was
performed at the DFT(B3LYP)/6-311++G(d,p) level of theory in order to
characterize in detail its conformational space, and these results were
taken into account to evaluate the role of conformational flexibility
and intermolecular interactions in the observed crystal packing. The
exceptional structural characteristics of the new polymorph were
underlined by comparison with those of the previously reported one
(C2/c, monoclinic, Z = 4; Z' = 1/2; Bazargani, M. F.; Talavat, L.;
Naderi, S.; Khavasi, H. R. Acta Crystallogr., Sect. E 2011, 67, o2585).
BibTeX:
@article{ISI:000438007200056,
  author = {Bras, Elisa M. and Henriques, Marta S. C. and Paixao, Jose A. and Fausto, Rui},
  title = {High Z ` Crystal Structure of a New Polymorph of a Thioimidazole Disulfide: Importance of Conformational Flexibility},
  journal = {CRYSTAL GROWTH & DESIGN},
  year = {2018},
  volume = {18},
  number = {7},
  pages = {4167-4173},
  doi = {{10.1021/acs.cgd.8b00673}}
}
Baiao V, Tome LIN and Brett CMA ({2018}), "Iron Oxide Nanoparticle and Multiwalled Carbon Nanotube Modified Glassy Carbon Electrodes. Application to Levodopa Detection", ELECTROANALYSIS., JUL, {2018}. Vol. {30}({7, SI}), pp. {1342-1348}.
Abstract: The combination of iron (III) oxide nanoparticles (Fe2O3NP) with
functionalized multi-walled carbon nanotubes (MWCNT) has been used to
develop a new and easily prepared modified glassy carbon electrode
(GCE). The Fe2O3NP-MWCNT/GCE were electrochemically characterized by
cyclic voltammetry with the model hexacyanoferrate(III)/(II) redox
probe. Their application as electrochemical sensors was demonstrated
using levodopa oxidation, with excellent analytical performance. The
analytical parameters compare favourably with other similar modified
electrodes reported in the literature. Excellent selectivity was shown
in interference studies and the determination of levodopa was carried
out in pharmaceutical samples.
BibTeX:
@article{ISI:000438025200016,
  author = {Baiao, Vanessa and Tome, Luciana I. N. and Brett, Christopher M. A.},
  title = {Iron Oxide Nanoparticle and Multiwalled Carbon Nanotube Modified Glassy Carbon Electrodes. Application to Levodopa Detection},
  journal = {ELECTROANALYSIS},
  year = {2018},
  volume = {30},
  number = {7, SI},
  pages = {1342-1348},
  doi = {{10.1002/elan.201700854}}
}
Mamede AP, Goncalves D, Marques MPM and Batista de Carvalho LAE ({2018}), "Burned bones tell their own stories: A review of methodological approaches to assess heat-induced diagenesis", APPLIED SPECTROSCOPY REVIEWS. Vol. {53}({8}), pp. {603-635}.
Abstract: One of the biggest struggles of biological anthropology is to estimate
the biological profile from burned human skeletal remains.
Bioanthropological methods are seriously compromised due to bone
heat-induced alterations in shape and size. Therefore, it is urgent to
improve our ability to estimate sex, age at death, stature, and
ancestrality, to recognize peri mortem traumas and differentiate them
from fractures due to fire, and to determine what was the intensity of
burning, namely maximum temperature and heat exposure length. This
review focuses on different methodologies to assess heat prompted
changes in bone submicrostructure. Some of these are extensively used in
burned bones research, namely infrared and Raman spectroscopy and X-ray
diffraction, while others such as neutron spectroscopy and diffraction
are rarely applied to bone samples although their contribution may be
crucial for establishing new bioanthropological methods for a reliable
examination of burned victims.
BibTeX:
@article{ISI:000438098800001,
  author = {Mamede, Adriana P. and Goncalves, David and Marques, M. Paula M. and Batista de Carvalho, Luis A. E.},
  title = {Burned bones tell their own stories: A review of methodological approaches to assess heat-induced diagenesis},
  journal = {APPLIED SPECTROSCOPY REVIEWS},
  year = {2018},
  volume = {53},
  number = {8},
  pages = {603-635},
  doi = {{10.1080/05704928.2017.1400442}}
}
Dias LD, Carrilho RMB, Henriques CA, Calvete MJF, Masdeu-Bulto AM, Claver C, Rossi LM and Pereira MM ({2018}), "Hybrid Metalloporphyrin Magnetic Nanoparticles as Catalysts for Sequential Transformation of Alkenes and CO2 into Cyclic Carbonates", CHEMCATCHEM., JUL 9, {2018}. Vol. {10}({13, SI}), pp. {2792-2803}.
Abstract: The synthesis and full characterization of manganese and chromium
metalloporphyrins and hybrid magnetic nanocomposites prepared thereof is
described. Their application in homogeneous and heterogeneous sequential
epoxidation/CO2 cycloaddition reactions by using O-2 or H2O2 as the
oxidant showed high activity and selectivity for the preparation of a
variety of cyclic carbonates directly from olefins. The combination of
manganese and chromium nanocomposites allowed us to set the keystone for
the development of a reusable dual catalytic system to transform olefins
into cyclic carbonates.
BibTeX:
@article{ISI:000438197800009,
  author = {Dias, Lucas D. and Carrilho, Rui M. B. and Henriques, Cesar A. and Calvete, Mario J. F. and Masdeu-Bulto, Anna M. and Claver, Carmen and Rossi, Liane M. and Pereira, Mariette M.},
  title = {Hybrid Metalloporphyrin Magnetic Nanoparticles as Catalysts for Sequential Transformation of Alkenes and CO2 into Cyclic Carbonates},
  journal = {CHEMCATCHEM},
  year = {2018},
  volume = {10},
  number = {13, SI},
  pages = {2792-2803},
  doi = {{10.1002/cctc.201800397}}
}
Ferreira JT, Pina J, Ribeiro CAF, Fernandes R, Tome JPC, Salome Rodriguez-Morgade M and Torres T ({2018}), "Synthesis, Characterization and In Vitro Evaluation of Carbohydrate-Containing Ruthenium Phthalocyanines as Third Generation Photosensitizers for Photodynamic Therapy", CHEMPHOTOCHEM., JUL, {2018}. Vol. {2}({7, SI}), pp. {640-654}.
Abstract: Pyridyl ligands with one ketal-protected carbohydrate unit
(glucofuranose, galactopyranose or mannofuranose) were coordinated to
the axial positions of ruthenium phthalocyanines (RuPc) in order to
target the macrocycles to tumor cells. The biocompatibility of the
resulting photosensitizers (PS) was enhanced by increasing their
solubility in water through their peripheral and/or axial
functionalization with polyether chains (PEG). All compounds generated
singlet oxygen, with peripherally unsubstituted phthalocyanines
displaying higher O-1(2) yields. Invitro assays using the human bladder
cancer cell line HT-1376 revealed that peripherally unsubstituted
phthalocyanines were also more efficient in terms of cellular uptake and
therefore, phototoxicity. The protected carbohydrate functional groups
at the axial positions did not improve significantly the cellular uptake
of PSs, although they increased their photodynamic efficiency. Overall,
mixed RuPcs functionalized with one carbohydrate unit at one of the
axial positions and two PEG units at the other axial site showed
promising properties as photosensitizers for photodynamic therapy
applications and low toxicity in the dark.
BibTeX:
@article{ISI:000438496400015,
  author = {Ferreira, Joana T. and Pina, Joao and Ribeiro, Carlos A. F. and Fernandes, Rosa and Tome, Joao P. C. and Salome Rodriguez-Morgade, M. and Torres, Tomas},
  title = {Synthesis, Characterization and In Vitro Evaluation of Carbohydrate-Containing Ruthenium Phthalocyanines as Third Generation Photosensitizers for Photodynamic Therapy},
  journal = {CHEMPHOTOCHEM},
  year = {2018},
  volume = {2},
  number = {7, SI},
  pages = {640-654},
  doi = {{10.1002/cptc.201800065}}
}
Filipe HAL, Javanainen M, Salvador A, Galvao AM, Vattulainen I, Loura LMS and Moreno MJ ({2018}), "Quantitative Assessment of Methods Used To Obtain Rate Constants from Molecular Dynamics Simulations-Translocation of Cholesterol across Lipid Bilayers", JOURNAL OF CHEMICAL THEORY AND COMPUTATION., JUL, {2018}. Vol. {14}({7}), pp. {3840-3848}.
Abstract: Accurately calculating rate constants of macroscopic chemical processes
from molecular dynamics simulations is a long-sought but elusive goal.
The problem is particularly relevant for processes occurring in
biological systems, as is the case for ligand-protein and
ligand-membrane interactions. Several formalisms to determine rate
constants from easily accessible free-energy profiles [Delta G
degrees(z)] of a molecule along a coordinate of interest have been
proposed. However, their applicability for molecular interactions in
condensed media has not been critically evaluated or validated. This
work presents such evaluation and validation and introduces improved
methodology. As a case study, we have characterized quantitatively the
rate of translocation of cholesterol across
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine bilayers. Translocation
across lipid bilayers is the rate-limiting step in the permeation of
most drugs through biomembranes. We use coarse-grained molecular
dynamics simulations and different kinetic formalisms to calculate this
rate constant. A self-consistent test of the applicability of various
available formalisms is provided by comparing their predictions with the
translocation rates obtained from actual events observed in long
unrestrained simulations. To this effect, a novel procedure was used to
obtain the effective rate constant, based on an analysis of time
intervals between transitions among different states along the reaction
coordinate. While most tested formalisms lead to results in reasonable
agreement (within a factor of 5) with this effective rate constant, the
most adequate one is based on the explicit relaxation frequencies from
the transition state in the forward and backward directions along the
reaction coordinate.
BibTeX:
@article{ISI:000438654500039,
  author = {Filipe, Hugo A. L. and Javanainen, Matti and Salvador, Armindo and Galvao, Adelino M. and Vattulainen, Ilpo and Loura, Luis M. S. and Moreno, Maria Joao},
  title = {Quantitative Assessment of Methods Used To Obtain Rate Constants from Molecular Dynamics Simulations-Translocation of Cholesterol across Lipid Bilayers},
  journal = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  year = {2018},
  volume = {14},
  number = {7},
  pages = {3840-3848},
  doi = {{10.1021/acs.jctc.8b00150}}
}
Oueslati I, Ghrairi A, Ribeiro ES, de Carvalho LAEB, Gil JM and Paixao JA ({2018}), "Calixarene functionalization of TiO2 nanoarrays: an effective strategy for enhancing the sensor versatility dagger", JOURNAL OF MATERIALS CHEMISTRY A., JUN 21, {2018}. Vol. {6}({23}), pp. {10649-10654}.
Abstract: Sensitive, selective, low-cost, and simply designed sensors for gases
and analytes are highly attractive. The rational synergy between
calixarenes (CAs) and titania nanorods (TiO(2)NRs) and nanotubes
(TiO2NTs) gives rise to completely new types of behaviors that open
unprecedented applications. First, the geometric building of NRs and NTs
leads to excellent signal amplification and transduction. Second,
grafted CAs create self-assembled monolayers (SAMs) that switch order
under a thermal stimulus and generate a stimuli-responsive behavior,
thus promoting modulated sensing properties. Third, CAs accelerate gas
diffusion in the sensor, yielding a fast, sensitive, selective, and
reproducible response to H-2 at room temperature (RT). In addition,
these systems may act as sensors for other analytes, such as the
pesticide profenofos (PFF).
BibTeX:
@article{ISI:000439389100007,
  author = {Oueslati, Issam and Ghrairi, Akrem and Ribeiro, Edivagner S. and de Carvalho, Luis A. E. Batista and Gil, Joao M. and Paixao, Jose A.},
  title = {Calixarene functionalization of TiO2 nanoarrays: an effective strategy for enhancing the sensor versatility dagger},
  journal = {JOURNAL OF MATERIALS CHEMISTRY A},
  year = {2018},
  volume = {6},
  number = {23},
  pages = {10649-10654},
  doi = {{10.1039/c8ta01906a}}
}
Pereira RC, Pineiro M, Galvao AM and Sergio Seixas de Melo J ({2018}), "Thioindigo, and sulfonated thioindigo derivatives as solvent polarity dependent fluorescent on-off systems", DYES AND PIGMENTS., NOV, {2018}. Vol. {158}, pp. {259-266}.
Abstract: The synthesis of a novel series of 5,5'-sulfonamide thioindigo
derivatives, including a new synthetic methodology (via microwave
assisted synthesis), together with a comprehensive electronic spectral
and photophysical characterization is described. The study made in
solution, as a function of the solvent polarity, showed-rationalized by
TDDFT calculations- that in nonpolar solvents the high efficiency of the
radiative deactivation channel (50% in dioxane and 70% in benzene) is
due to an S-1 (of pi,pi* origin) in the trans form, whereas in polar
solvents the low fluorescence quantum yield (1% or less) is due to the
adiabatic stabilization of the trans and saddle S-1 forms, making the
sloped type CI (Conical Intersection) with S-0 energetically accessible
thus becoming an efficient competitive decay channel to the radiative
pathway. It is shown that thioindigo and all the 5,5'-sulfonamide
thioindigo derivatives exhibit ``on-off'' fluorescence that can be
tuned by the solvent polarity. The presence of a dark cis form with an
S-1 (of n,pi* origin) was confirmed by the appearance of a new
absorption band, upon irradiation, assigned by TDDFT to an S-2 (of pi,
pi* origin) state.
BibTeX:
@article{ISI:000439675800032,
  author = {Pereira, Ricardo C. and Pineiro, Marta and Galvao, Adelino M. and Sergio Seixas de Melo, J.},
  title = {Thioindigo, and sulfonated thioindigo derivatives as solvent polarity dependent fluorescent on-off systems},
  journal = {DYES AND PIGMENTS},
  year = {2018},
  volume = {158},
  pages = {259-266},
  doi = {{10.1016/j.dyepig.2018.05.049}}
}
Mentel KK, Serra A, Abreu PE and Arnaut LG ({2018}), "Higher activation barriers can lift exothermic rate restrictions in electron transfer and enable faster reactions", NATURE COMMUNICATIONS., JUL 25, {2018}. Vol. {9}
Abstract: Electron transfer reactions are arguably the simplest chemical reactions
but they have not yet ceased to intrigue chemists. Charge-separation and
charge-recombination reactions are at the core of life-sustaining
processes, molecular electronics and solar cells. Intramolecular
electron donor-acceptor systems capture the essential features of these
reactions and enable their fundamental understanding. Here, we report
intramolecular electron transfers covering a range of 100 kcal mol(-1)
in exothermicities that show an increase, then a decrease, and finally
an increase in rates with the driving force of the reactions.
Concomitantly, apparent activation energies change from positive, to
negative and finally to positive. Reactions with positive activation
energies are found to be faster than analogous reactions with negative
effective activation energies. The increase of the reorganization energy
with the driving force of the reactions can explain the peculiar
free-energy relationship observed in this work.
BibTeX:
@article{ISI:000439687600001,
  author = {Mentel, Kamila K. and Serra, Armenio and Abreu, Paulo E. and Arnaut, Luis G.},
  title = {Higher activation barriers can lift exothermic rate restrictions in electron transfer and enable faster reactions},
  journal = {NATURE COMMUNICATIONS},
  year = {2018},
  volume = {9},
  doi = {{10.1038/s41467-018-05267-5}}
}
Kumar S, Wani MY, Koh J, Gil JM and Sobral AJFN ({2018}), "Carbon dioxide adsorption and cycloaddition reaction of epoxides using chitosan-graphene oxide nanocomposite as a catalyst", JOURNAL OF ENVIRONMENTAL SCIENCES., JUL, {2018}. Vol. {69}, pp. {77-84}.
Abstract: One of today's major challenges is to provide green materials for a
cleaner environment. We have conducted studies on carbon dioxide (CO2)
adsorption and conversion to valuable products by an ecofriendly
approach based in chitosan/graphene oxide (CSGO) nanocomposite film.
Rheological behavior indicates that the CSGO has a better solvation
property than the pure chitosan. An adsorption capacity of 1.0152 mmol
CO2/g of CSGO nanocomposite at 4.6 bar was observed. The catalytic
behavior of the CSGO nanocomposite in the presence of
tetra-n-butylammoniumiodide (n-Bu4NI) as co-catalyst was evaluated for
the cycloaddition of CO2 to epoxides, to give cyclic carbonates, in the
absence of any solvent. These results strongly suggest that the CSGO
nanocomposite may open new vistas towards the development of ecofriendly
material for catalytic conversion and adsorption of CO2 on industrial
scale. (C) 2017 The Research Center for Eco-Environmental Sciences,
Chinese Academy of Sciences. Published by Elsevier B.V.
BibTeX:
@article{ISI:000439688100010,
  author = {Kumar, Santosh and Wani, Mohmmad Y. and Koh, Joonseok and Gil, Joao M. and Sobral, Abilio J. F. N.},
  title = {Carbon dioxide adsorption and cycloaddition reaction of epoxides using chitosan-graphene oxide nanocomposite as a catalyst},
  journal = {JOURNAL OF ENVIRONMENTAL SCIENCES},
  year = {2018},
  volume = {69},
  pages = {77-84},
  doi = {{10.1016/j.jes.2017.04.013}}
}
Rodrigues FMS, Kucmierczyk PK, Pineiro M, Jackstell R, Franke R, Pereira MM and Beller M ({2018}), "Dual Rh-Ru Catalysts for Reductive Hydroformylation of Olefins to Alcohols", CHEMSUSCHEM., JUL 20, {2018}. Vol. {11}({14}), pp. {2310-2314}.
Abstract: An active and selective dual catalytic system to promote domino
hydroformylation-reduction reactions is described. Apart from terminal,
di- and trisubstituted olefins, for the first time the less active
internal C-C double bond of tetrasubstituted alkenes can also be
utilized. As an example, 2,3-dimethylbut-2-ene is converted into the
corresponding n-alcohol with high yield (90 as well as regio- and
chemoselectivity (>97. Key for this development is the use of a
combination of Rh complexes with bulky monophosphite ligands and the
Ru-based Shvo's complex. A variety of aromatic and aliphatic alkenes can
be directly used to obtain mainly linear alcohols.
BibTeX:
@article{ISI:000439757800005,
  author = {Rodrigues, Fabio M. S. and Kucmierczyk, Peter K. and Pineiro, Marta and Jackstell, Ralf and Franke, Robert and Pereira, Mariette M. and Beller, Matthias},
  title = {Dual Rh-Ru Catalysts for Reductive Hydroformylation of Olefins to Alcohols},
  journal = {CHEMSUSCHEM},
  year = {2018},
  volume = {11},
  number = {14},
  pages = {2310-2314},
  doi = {{10.1002/cssc.201800488}}
}
Lopes SMM, Gomes CSB and Pinho e Melo TMVD ({2018}), "Reactivity of Steroidal 1-Azadienes toward Carbonyl Compounds under Enamine Catalysis: Chiral Penta- and Hexacyclic Steroids", ORGANIC LETTERS., JUL 20, {2018}. Vol. {20}({14}), pp. {4332-4336}.
Abstract: The synthesis and reactivity of a steroidal N-sulfonyl-1-azadiene,
derived from 16-dehydropregnenolone acetate, toward carbonyl compounds
under enamine catalysis is disclosed. An unexpected annulation reaction
was observed involving an initial stereoselective conjugate addition of
the in situ generated enamine to the steroidal 1-azadiene. The developed
diastereoselective synthetic methodology is a novel approach to a new
class of chiral pentacyclic and hexacyclic steroids.
BibTeX:
@article{ISI:000439760800040,
  author = {Lopes, Susana M. M. and Gomes, Clara S. B. and Pinho e Melo, Teresa M. V. D.},
  title = {Reactivity of Steroidal 1-Azadienes toward Carbonyl Compounds under Enamine Catalysis: Chiral Penta- and Hexacyclic Steroids},
  journal = {ORGANIC LETTERS},
  year = {2018},
  volume = {20},
  number = {14},
  pages = {4332-4336},
  doi = {{10.1021/acs.orglett.8b01783}}
}
De Almeida MS, Martins RC, Quinta-Ferreira RM and Gando-Ferreira LM ({2018}), "Optimization of operating conditions for the valorization of olive mill wastewater using membrane processes", ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH., AUG, {2018}. Vol. {25}({22, SI}), pp. {21968-21981}.
Abstract: The main goal of this work was to assess the performance of an
integrated membrane system for the treatment and valorization of
wastewater generated from an olive mill (OMW) coming from a traditional
extraction press. Two different lots of this effluent were firstly
processed in an ultrafiltration (UF) pilot unit after a pretreatment by
screening. The effect of transmembrane pressure (TMP) and temperature on
the chemical oxygen demand (COD) reduction and removal of total phenolic
(TPh) content was investigated. Under optimal conditions (TMP = 1.5 bar
and T = 20 A degrees C), 20.6 and 26.8% for COD and TPh removal were
achieved, respectively. The permeate from UF was then treated by
nanofiltration (NF) in order to obtain a retentate enriched in phenolic
compounds. The influence of pressure drop (Delta P), temperature, and pH
on the removal of COD, TPh, and permeate flow was examined using a 2(3)
full-factorial experimental design. The effect of the independent
variables and their interactions on the process performance was analyzed
with Pareto charts. Multivariable regression models allowed to built 3D
surface plots. The best conditions that maximize the COD abatement
(83.3 and TPh removal (93.1 were Delta P = 18 bar, T = 20 A
degrees C, and a pH 2.7. It can be concluded that the integration of UF
and NF processes investigated in this work is a promising strategy for
the treatment and valorization of OMW.
BibTeX:
@article{ISI:000440115600065,
  author = {De Almeida, Michael S. and Martins, Rui C. and Quinta-Ferreira, Rosa M. and Gando-Ferreira, Licinio M.},
  title = {Optimization of operating conditions for the valorization of olive mill wastewater using membrane processes},
  journal = {ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH},
  year = {2018},
  volume = {25},
  number = {22, SI},
  pages = {21968-21981},
  doi = {{10.1007/s11356-018-2323-5}}
}
Miguel SP, Figueira DR, Simoes D, Ribeiro MP, Coutinho P, Ferreira P and Correia IJ ({2018}), "Electrospun polymeric nanofibres as wound dressings: A review", COLLOIDS AND SURFACES B-BIOINTERFACES., SEP 1, {2018}. Vol. {169}, pp. {60-71}.
Abstract: Skin wounds have significant morbidity and mortality rates associated.
This is explained by the limited effectiveness of the currently
available treatments, which in some cases do not allow the
reestablishment of the structure and functions of the damaged skin,
leading to wound infection and dehydration. These drawbacks may have an
impact on the healing process and ultimately prompt patients' death. For
this reason, researchers are currently developing new wound dressings
that enhance skin regeneration. Among them, electrospun polymeric
nanofibres have been regarded as promising tools for improving skin
regeneration due to their structural similarity with the extracellular
matrix of normal skin, capacity to promote cell growth and proliferation
and bactericidal activity as well as suitability to deliver bioactive
molecules to the wound site. In this review, an overview of the recent
studies concerning the production and evaluation of electrospun
polymeric nanofibrous membranes for skin regenerative purposes is
provided. Moreover, the current challenges and future perspectives of
electrospun nanofibrous membranes suitable for this biomedical
application are highlighted. (C) 2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000440119200007,
  author = {Miguel, Sonia P. and Figueira, Daniela R. and Simoes, Deborah and Ribeiro, Maximiano P. and Coutinho, Paula and Ferreira, Paula and Correia, Ilidio J.},
  title = {Electrospun polymeric nanofibres as wound dressings: A review},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {169},
  pages = {60-71},
  doi = {{10.1016/j.colsurfb.2018.05.011}}
}
Gois JR, Reis F, Almeida AM, Pereira P, Sousa F, Serra AC and Coelho JFJ ({2018}), "Preparation of well-defined brush-like block copolymers for gene delivery applications under biorelevant reaction conditions", COLLOIDS AND SURFACES B-BIOINTERFACES., SEP 1, {2018}. Vol. {169}, pp. {107-117}.
Abstract: Well-defined oligo(ethylene glycol) methyl ether methacrylate (OEOMA)
based block copolymers with cationic segments composed by
N,N-(dimethylamino) ethyl methacrylate (DMAEMA) and/or
2-(diisopropylamino) ethyl methacrylate (DPA) were developed under
biorelevant reaction conditions. These brush-type copolymers were
synthesized through supplemental activator and reducing agent (SARA)
atom transfer radical polymerization (ATRP) using sodium dithionite as
SARA agent. The synthesis was carried out using an eco-friendly solvent
mixture, very low copper catalyst concentration, and mild reaction
conditions. The structure of the block copolymers was characterized by
size exclusion chromatography (SEC) analysis and H-1 nuclear magnetic
resonance (NMR) spectroscopy. The pH-dependent protonation of these
copolymers enables the efficient complexation with plasmid DNA (pDNA),
yielding polyplexes with sizes ranging from 200 up to 700 nm, depending
on the molecular weight of the copolymers, composition and concentration
used. Agarose gel electrophoresis confirmed the successful pDNA
encapsulation. No cytotoxicity effect was observed, even for N/P ratios
higher than 50, for human fibroblasts and cervical cancer cell lines
cells. The in vitro cellular uptake experiments demonstrated that the
pDNA-loaded block copolymers were efficiently delivered into nucleus of
cervical cancer cells. The polymerization approach, the unique structure
of the block copolymers and the efficient DNA encapsulation presented
can open new avenues for development of efficient tailor made gene
delivery systems under biorelevant conditions. (C) 2018 Elsevier B.V.
All rights reserved.
BibTeX:
@article{ISI:000440119200012,
  author = {Gois, Joana R. and Reis, Fsbio and Almeida, Ana M. and Pereira, Patricia and Sousa, Fani and Serra, Armenio C. and Coelho, Jorge F. J.},
  title = {Preparation of well-defined brush-like block copolymers for gene delivery applications under biorelevant reaction conditions},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {169},
  pages = {107-117},
  doi = {{10.1016/j.colsurfb.2018.05.004}}
}
Goncalves RA, Lindman B, Miguel MG, Iwata T and Lam YM ({2018}), "Elucidating the effect of additives on the alkyl chain packing of a double tail cationic surfactant", JOURNAL OF COLLOID AND INTERFACE SCIENCE., OCT 15, {2018}. Vol. {528}, pp. {400-409}.
Abstract: Hypothesis: Some low molecular weight additives can strongly influence
the phase behavior of aqueous surfactant systems, and this offers an
important handle to control the properties of surfactant solutions and
thus to optimize the stability and performance of various formulations.
Experiments: The surfactant dioctadecyldimethylammonium chloride (DODAC)
self-assembles into two lamellar phases in water, the gel phase (L5) and
the liquid crystalline phase (L-a). Here, we present approaches to tune
the gel-to-liquid crystalline transition temperature (T-m) with the use
of additives. The effects of urea, sodium butyrate and butyric acid on
the packing behavior of DODAC were determined. The surfactant phases
were characterized using polarized optical microscopy (POM),
differential scanning calorimetry (DSC), and small/wide angle X-ray
scattering (SWAXS). Findings: All three additives - urea, sodium
butyrate and butyric acid yield a single and stable lamellar phase. Urea
and sodium butyrate have only minor effects on T-m, butyric acid gives a
large decrease as it stabilizes the L-alpha phase with respect to the
L-beta phase. From the bilayer thickness of the gel phase an inter
digitated or tilted packing of the surfactant molecules is suggested.
The addition of sodium butyrate gives a highly interdigitated gel
structure and resulted in the transition from lamellar liquid crystal to
an isotropic L-3 phase. (C) 2018 Elsevier Inc. All rights reserved.
BibTeX:
@article{ISI:000440127000042,
  author = {Goncalves, Rui A. and Lindman, B. and Miguel, M. G. and Iwata, T. and Lam, Yeng Ming},
  title = {Elucidating the effect of additives on the alkyl chain packing of a double tail cationic surfactant},
  journal = {JOURNAL OF COLLOID AND INTERFACE SCIENCE},
  year = {2018},
  volume = {528},
  pages = {400-409},
  doi = {{10.1016/j.jcis.2018.05.092}}
}
Rodrigues SG, Pais AACC and Marques JMC ({2018}), "Two-dimensional clusters from the self-assembly of oppositely charged particles", CHEMICAL PHYSICS LETTERS., AUG 16, {2018}. Vol. {706}, pp. {586-593}.
Abstract: We have employed simple model potentials and an evolutionary algorithm
to assess the low-energy landscape of clusters resulting from the
self-assembling of oppositely charged particles in two-dimensions (2D).
The global minimum structures were obtained by employing an evolutionary
algorithm (EA), which has been adapted to deal with planar clusters. The
present results show that various families of structures, including
linear-and ring-type motifs, arise in a relatively small energy-window.
(C) 2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000440458100096,
  author = {Rodrigues, S. G. and Pais, A. A. C. C. and Marques, J. M. C.},
  title = {Two-dimensional clusters from the self-assembly of oppositely charged particles},
  journal = {CHEMICAL PHYSICS LETTERS},
  year = {2018},
  volume = {706},
  pages = {586-593},
  doi = {{10.1016/j.cplett.2018.07.003}}
}
Milcovich G, Antunes FE, Grassi M and Asaro F ({2018}), "Stabilization of unilamellar catanionic vesicles induced by beta-cyclodextrins: A strategy for a tunable drug delivery depot", INTERNATIONAL JOURNAL OF PHARMACEUTICS., SEP, {2018}. Vol. {548}({1}), pp. {474-479}.
Abstract: The limited stability of catanionic vesicles has discouraged their wide
use for encapsulation and controlled release of active substances. Their
structure can easily break down to form lamellar phases, micelles or
rearrange into multilamellar vesicles, as a consequence of small changes
in their composition. However, despite the limited stability, catanionic
vesicles possess an attractive architecture, which is able to
efficiently encapsulate both hydrophobic and hydrophilic molecules.
Therefore, improving the stability of the vesicles, as well as the
control on unilamellar structures, are prerequisites for their wider
application range. This study focuses on the impact of
beta-cyclodextrins for the stabilization of SDS/CTAB catanionic
vesicles. Molar ratio and sample preparation procedures have been
investigated to evaluate the temperature stability of catanionic
vesicles. Diffusion and spectroscopic techniques evidenced that when
beta-cyclodextrins are added, unilamellar structures are stabilized
above the multilamellar-unilamellar vesicles critical temperature. The
results evidence encouraging perspectives for the use of vesicular
nanoreservoirs for drug depot applications.
BibTeX:
@article{ISI:000440552100046,
  author = {Milcovich, Gesmi and Antunes, Filipe E. and Grassi, Mario and Asaro, Fioretta},
  title = {Stabilization of unilamellar catanionic vesicles induced by beta-cyclodextrins: A strategy for a tunable drug delivery depot},
  journal = {INTERNATIONAL JOURNAL OF PHARMACEUTICS},
  year = {2018},
  volume = {548},
  number = {1},
  pages = {474-479},
  doi = {{10.1016/j.ijpharm.2018.07.026}}
}
Almeida JF, Ferreira P, Alves P, Lopes A and Gil MH ({2018}), "Thermal-responsive hydrogels for sublingual administration of Ondansetron (TM)", INTERNATIONAL JOURNAL OF POLYMERIC MATERIALS AND POLYMERIC BIOMATERIALS. Vol. {67}({13}), pp. {765-775}.
Abstract: Thermo-sensitive hydrogels were prepared by grafting
N-isopropylacrylamide (NIPAAm) onto chitosan and dextran. The grafting
reactions were performed during variable periods of time and different
films were obtained. To prepare a drug-delivery system for sublingual
delivery of Ondansetron (TM), this drug was entrapped in the films.
Elemental analysis results showed that the amount of poly(NIPAAm) in the
final films increased with reaction time, influencing their lower
critical solution temperature and swelling behavior. Also, drug release
profile depended on grafting extension as well as on the temperature, as
the release of Ondansetron (TM) presented a more sustained-like profile
at physiologic temperature.
[GRAPHICS]
.
BibTeX:
@article{ISI:000440733900001,
  author = {Almeida, Jose Filipe and Ferreira, Paula and Alves, Patricia and Lopes, Antonio and Gil, Maria H.},
  title = {Thermal-responsive hydrogels for sublingual administration of Ondansetron (TM)},
  journal = {INTERNATIONAL JOURNAL OF POLYMERIC MATERIALS AND POLYMERIC BIOMATERIALS},
  year = {2018},
  volume = {67},
  number = {13},
  pages = {765-775},
  doi = {{10.1080/00914037.2017.1376202}}
}
Varandas AJC ({2018}), "Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers?", EUROPEAN PHYSICAL JOURNAL D., AUG 2, {2018}. Vol. {72}({8})
Abstract: Using second-order Moller-Plesset perturbation-theoretic calculations
with extrapolation of the energy from the lowest steps of the
hierarchical staircase to the complete basis set limit, a wave
function-based approach emerges that rivals density functional theory in
accuracy and cost-effectiveness. Tested on a large set of reactions, the
method is now applied to the carbon clusters. Combined with
variable-scaling opposite spin theory, the results approximate
couple-cluster quality at no additional cost. Jointly with a stimulated
breakup of the molecule by choosing a (simple or composite) driving
coordinate at an adequate level of theory, the approach still offers a
near automated tool for locating structural isomers along the optimized
reaction coordinate for stimulated evolution so obtained. Adaptations
are also suggested.
BibTeX:
@article{ISI:000440755200004,
  author = {Varandas, Antonio J. C.},
  title = {Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers?},
  journal = {EUROPEAN PHYSICAL JOURNAL D},
  year = {2018},
  volume = {72},
  number = {8},
  doi = {{10.1140/epjd/e2018-90145-4}}
}
Encarnacao T, Arranja CT, Cova TFGG, Pais AACC, Campos MG, Sobral AJFN and Burrows HD ({2018}), "Monitoring oil production for biobased feedstock in the microalga Nannochloropsis sp.: a novel method combining the BODIPY BD-C12 fluorescent probe and simple image processing", JOURNAL OF APPLIED PHYCOLOGY., AUG, {2018}. Vol. {30}({4}), pp. {2273-2285}.
Abstract: A simple reliable method with fast response for lipid detection and
quantification is proposed, combining a new highly lipophilic
fluorescent probe BODIPY BD-C12 and image analysis to determine the
algal lipid content and the lipid production in the microalgae
Nannochloropsis sp. Lipid bodies stained with BODIPY BD-C12 have a
characteristic multicolor fluorescence, and their volumes were
determined using a sphere volume approach. The method developed was
applied in the evaluation of lipid accumulation by Nannochloropsis sp.
under different cultivation conditions (varying nitrate and salinity
concentrations and combined effect of these two variables). The results
show an increase of lipid content in Nannochloropsis sp. cultivated in
nitrogen replete and depleted conditions, from 9.4 to 40.8 mu m(3)
cell(-1) and 35.5 to 73.5 respectively. The findings are also
compared with conventional methods for determination of neutral lipids
and with results obtained from the dyes Nile Red and BODIPY 505/515. A
reasonable agreement between neutral lipid production measured by BODIPY
BD-C12 and gravimetric methods (correlation coefficient of 0.98) was
obtained. The neutral lipids production decreased from 964.6 to 244.8 mg
L-1 and from 809.1 to 396.7 mg L-1, as the nitrate concentration
increased from 0 to 0.3 g L-1. It is observed that, with the two
commercially available dyes, lipid quantification using Nile Red leads
to an overestimation of lipids, while the use of BODIPY 505/515 promoted
unreliable measures due to rapid bleaching of the chromophore. The
method proposed shows excellent potential to become a standard, yet
advanced, strategy for rapid evaluation and quantification of
intracellular lipids in microalgae, a crucial step of the scaling-up
process involved in the production of biobased products.
BibTeX:
@article{ISI:000440782100011,
  author = {Encarnacao, Telma and Arranja, Claudia T. and Cova, Tania F. G. G. and Pais, Alberto A. C. C. and Campos, Maria G. and Sobral, Abilio J. F. N. and Burrows, Hugh D.},
  title = {Monitoring oil production for biobased feedstock in the microalga Nannochloropsis sp.: a novel method combining the BODIPY BD-C12 fluorescent probe and simple image processing},
  journal = {JOURNAL OF APPLIED PHYCOLOGY},
  year = {2018},
  volume = {30},
  number = {4},
  pages = {2273-2285},
  doi = {{10.1007/s10811-018-1437-y}}
}
Kumar S, Prasad K, Gil JM, Sobral AJFN and Koh J ({2018}), "Mesoporous zeolite-chitosan composite for enhanced capture and catalytic activity in chemical fixation of CO2", CARBOHYDRATE POLYMERS., OCT 15, {2018}. Vol. {198}, pp. {401-406}.
Abstract: Carbon dioxide is one of the greenhouse gases whose increasing
concentration in the atmosphere can cause severe problems to both human
health and wildlife. A simple ecofriendly procedure was developed to
prepare zeolite-chitosan (ZY-CS) composite using solvent exchange
followed by calcination for adsorption and chemical fixation of CO2. The
as synthesized ZY-CS composite along with zeolite and chitosan were
characterized by attenuated total reflection infrared, X-ray
diffraction, thermogravimetric, scanning electron microscopy,
high-resolution transmission electron microscopy and nitrogen
adsorption-desorption isotherms studies. The ZY-CS composite showed
enhanced CO2 adsorption capacity compared with pure zeolite and
chitosan. The composites also exhibited significant catalytic activity
in the chemical fixation of CO2 into cyclic carbonates. This work is
foreshadowing the prospect of ZY-CS composite in enhanced capture and
catalytic activity in chemical fixation of CO2 for environmental
applications.
BibTeX:
@article{ISI:000440785200046,
  author = {Kumar, Santosh and Prasad, K. and Gil, Joao M. and Sobral, Abilio J. F. N. and Koh, Joonseok},
  title = {Mesoporous zeolite-chitosan composite for enhanced capture and catalytic activity in chemical fixation of CO2},
  journal = {CARBOHYDRATE POLYMERS},
  year = {2018},
  volume = {198},
  pages = {401-406},
  doi = {{10.1016/j.carbpol.2018.06.100}}
}
Rato TJ and Reis MS ({2018}), "Building Optimal Multiresolution Soft Sensors for Continuous Processes", INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH., AUG 1, {2018}. Vol. {57}({30, SI}), pp. {9750-9765}.
Abstract: Data-driven models used in soft sensor applications are expected to
capture the dominant relationships between the different process
variables and the outputs, while accounting for their high-dimensional,
dynamic, and multiresolution character. While the first two
characteristics are often addressed, the multiresolution aspect is
usually disregarded and confused with a multirate scenario: multi
resolution occurs when variables have different levels of granularity,
because of, for instance, automatic averaging operations over certain
time windows; on the other hand, a multirate structure is caused by the
existence of different sampling rates, but the granularity of the
recorded values is the same. This has two major and immediate
implications. First, current methods are unable to handle variables with
different resolutions in a consistent and rigorous way, since they
tacitly assume that data represent instant observations and not averages
over time windows. Second, even if data is available at a
single-resolution (i.e., all variables with the same granularity), it is
not guaranteed that the native resolution of the predictors is the most
appropriate for modeling. Therefore, soft sensor development must
address not only the selection of the best set of predictors to be
included in the model, but also the optimum resolution to adopt for each
predictor. In this work, two novel multiresolution frameworks for soft
sensor development are proposed (MRSS-SC and MRSS-DC) that actively
introduce multiresolution into the data by searching for the best
granularity for each variable. The performance of these methodologies is
comparatively assessed against current single-resolution counterparts.
The optimized multiresolution soft sensors are bounded to be at least as
good as their single-resolution versions, and the results confirm that
they almost always perform substantially better.
BibTeX:
@article{ISI:000440876800003,
  author = {Rato, Tiago J. and Reis, Marco S.},
  title = {Building Optimal Multiresolution Soft Sensors for Continuous Processes},
  journal = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH},
  year = {2018},
  volume = {57},
  number = {30, SI},
  pages = {9750-9765},
  note = {27th European Symposium on Computer-Aided Process Engineering (ESCAPE), Barcelona, SPAIN, OCT 01-05, 2017},
  doi = {{10.1021/acs.iecr.7b04623}}
}
Granjo JFO, Duarte BPM and Oliveira NMC ({2018}), "Systematic Development of Kinetic Models for the Glyceride Transesterification Reaction via Alkaline Catalysis", INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH., AUG 1, {2018}. Vol. {57}({30, SI}), pp. {9903-9914}.
Abstract: This study addresses the glyceride transesterification (TE) kinetics, a
crucial step in biodiesel production from vegetable oils. An nth order
reversible model is considered to describe the TE reaction rate, using
experimental data gathered from different authors for a broad range of
conditions. An incremental model-building strategy is used, consisting
of the following sequence of steps: (a) structural identifiability
analysis; (b) outliers detection using a robust M-estimator; (c)
parameter estimation and subsequent construction of the respective
confidence intervals; and (d) practical identifiability analysis. The
methodology is applied to the glyceride TE reaction with sodium
methoxide as catalyst, using a data set comprising 144 points collected
from literature, and comparing the results for a five (5P) and a six
(6P) parameters' model. Although the results show that both kinetic
models are structurally nonidentifiable, the former is practically
identifiable for the case study analyzed. Furthermore, the 5P model
shows a good capability of explaining the data features, with an average
relative deviation of 5.2% for the residuals. The methodology presented
can be used to analyze general kinetic reactions when experimental data
are available and plausible reaction mechanisms are known.
BibTeX:
@article{ISI:000440876800015,
  author = {Granjo, Jose F. O. and Duarte, Belmiro P. M. and Oliveira, Nuno M. C.},
  title = {Systematic Development of Kinetic Models for the Glyceride Transesterification Reaction via Alkaline Catalysis},
  journal = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH},
  year = {2018},
  volume = {57},
  number = {30, SI},
  pages = {9903-9914},
  note = {27th European Symposium on Computer-Aided Process Engineering (ESCAPE), Barcelona, SPAIN, OCT 01-05, 2017},
  doi = {{10.1021/acs.iecr.7b05328}}
}
Pereira AC, Reis MS, Leca JM, Rodrigues PM and Marques JC ({2018}), "Definitive Screening Designs and latent variable modelling for the optimization of solid phase microextraction (SPME): Case study - Quantification of volatile fatty acids in wines", CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS., AUG 15, {2018}. Vol. {179}, pp. {73-81}.
Abstract: In the present study, we apply the recently proposed Definitive
Screening Designs (DSD) to optimize HS-SPME extraction in order to
analyze volatile fatty acids (VFA) present in wine samples. This is the
first attempt to apply this new class of designs to one of the most
well-known and widely applied extraction techniques. The latent
structure of the responses is also explored for defining the optimal
extraction conditions. DSD is a new screening design with the potential
to significantly reduce the number of experiments required to estimate
the model parameters and to establish the optimum operation conditions.
Therefore, there is an obvious interest in assessing the benefits of DSD
in practice. In this work, this design framework is applied to the
simultaneous optimization of seven extraction parameters (responses).
Both qualitative and quantitative extraction parameters are considered,
in order to test the flexibility of DSD designs: a two-level qualitative
variable, the fiber coating, and six quantitative variables, namely the
pre-incubation time, the extraction time and temperature, the
headspace/sample volume, the effect of agitation during extraction and
the influence of the ethanol content (sample dilution). Optimization of
analytes' chromatographic responses was carried out both individually
(response by response) and altogether, by modelling the responses in the
latent variable space (i.e., explicitly considering their underlying
correlation structure). In the end, a consensus analysis of all
perspectives was considered in the definition of the overall optimal
extraction conditions for the quantification of VFA in fortified wines.
The solution found was to use a DVB/Car/PDMS fiber, 10 mL of samples in
20 mL vial, 40 min of extraction at 40 degrees C. The analysis also
revealed that the factors incubation time, agitation and sample dilution
do not play a significant role in explaining the variability of
extraction parameters. Therefore, they were set to the most convenient
levels. The methodology followed was thoroughly validated and the
following figures of merit were obtained: good linearity (R-2 > 0.999,
for all compounds), high sensitivity (LOD and LOQ are close or below the
values found in literature), recoveries of approximately 100% and
suitable precision (repeatability and reproducibility lower than 7.21%
and 8.61 respectively). Finally, the optimized methodology was tested
in practice. Several wine samples were analyzed and the odor activity
value calculated to facilitate the identification of their importance as
odor active compounds in different aged fortified wines. This work
demonstrates the benefits of using DSD and latent variable modelling for
the optimization of analytical techniques, contributing to the
implementation of rigorous, systematic and more efficient optimization
protocols.
BibTeX:
@article{ISI:000440878900009,
  author = {Pereira, Ana C. and Reis, Marco S. and Leca, Joao M. and Rodrigues, Pedro M. and Marques, Jose C.},
  title = {Definitive Screening Designs and latent variable modelling for the optimization of solid phase microextraction (SPME): Case study - Quantification of volatile fatty acids in wines},
  journal = {CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS},
  year = {2018},
  volume = {179},
  pages = {73-81},
  doi = {{10.1016/j.chemolab.2018.06.010}}
}
Radl S, Municchi F, Cloete S, Cloete H, Andersson S, Morgado JF, Gurker T, Quinta-Ferreira R, Kloss C, Goniva C and Amini S ({2018}), "Closure Development for Multi-Scale Fluidized Bed Reactor Models: A CLR Case Study", In 28TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING. Vol. {43}, pp. {247-252}.
Abstract: Chemical looping reforming (CLR) processes offer textbook examples for
challenges in chemical engineering with respect to transport
limitations. Phenomena that potentially need to be considered in a
rigorous reactor model include (i) diffusion in solids and
nanometer-scale pores, (ii) heat and mass transfer between suspended
particles and the ambient gas, (iii) meso-scale phenomena such as
clustering, as well as (iv) large-scale phenomena such as particle and
gas-phase dispersion in the reactor's axial direction. Here we summarize
key scientific advances made in the ``NanoSim'' project, which
established a computational platform that enables modelling a large
range of these phenomena. Specifically, we show that already at the
particle scale significant uncertainties are introduced when modelling
chemical reactors in very detail. This is due to the nature of
gas-particle flow, i.e., the spontaneous formation of heterogeneities
(i.e., so-called meso-scale structures) that impact flow, species
transport and reactions. The key finding is that these heterogeneities
must be accounted for in typical CLR applications to correctly predict
reaction rates in an industrial-scale reactor.
BibTeX:
@inproceedings{ISI:000441374200044,
  author = {Radl, Stefan and Municchi, Federico and Cloete, Schalk and Cloete, Henrik and Andersson, Stefan and Morgado, Joana Francisco and Gurker, Thomas and Quinta-Ferreira, Rosa and Kloss, Christoph and Goniva, Christoph and Amini, Shahriar},
  editor = {Friedl, A and Klemes, JJ and Radl, S and Varbanov, PS and Wallek, T},
  title = {Closure Development for Multi-Scale Fluidized Bed Reactor Models: A CLR Case Study},
  booktitle = {28TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING},
  year = {2018},
  volume = {43},
  pages = {247-252},
  note = {28th European Symposium on Computer-Aided Process Engineering (ESCAPE), Graz, AUSTRIA, JUN 10-13, 2018},
  doi = {{10.1016/B978-0-444-64235-6.50044-9}}
}
Seabra dos Reis MP ({2018}), "Incorporating Systems Structure in Data-Driven High-Dimensional Predictive Modeling", In 28TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING. Vol. {43}, pp. {1039-1044}.
Abstract: Current predictive analytics approaches are strongly focused on
optimizing accuracy metrics, leaving little room to incorporate a priori
knowledge about the processes under analysis and relegating to a
secondary concern the interpretation of results. However, in the
analysis of complex systems, one of the main interests is precisely the
induction of relevant associations and dependencies, in order to
understand or clarify the way systems operate. On the other hand, there
is often information available regarding the structure of the underlying
processes, which could be used in benefit of the analysis and to enhance
the interpretation of results. The importance of this issue was
recognized and led to the development of multiblock approaches. In this
paper, two classes of multiblock frameworks are addressed, that present
interpretational-oriented features, while allowing components of the
system's structure to be incorporated, maximizing the use of existing
knowledge about the process. The two classes of methodologies are
comparatively tested using a real world dataset. Their performance is
also compared with their single-block counterparts, namely principal
components regression and partial least squares. Results confirm the
added value of adopting suitable multiblock predictive methodologies,
when variables present a block-wise or network structure.
BibTeX:
@inproceedings{ISI:000441374200182,
  author = {Seabra dos Reis, Marco P.},
  editor = {Friedl, A and Klemes, JJ and Radl, S and Varbanov, PS and Wallek, T},
  title = {Incorporating Systems Structure in Data-Driven High-Dimensional Predictive Modeling},
  booktitle = {28TH EUROPEAN SYMPOSIUM ON COMPUTER AIDED PROCESS ENGINEERING},
  year = {2018},
  volume = {43},
  pages = {1039-1044},
  note = {28th European Symposium on Computer-Aided Process Engineering (ESCAPE), Graz, AUSTRIA, JUN 10-13, 2018},
  doi = {{10.1016/B978-0-444-64235-6.50182-0}}
}
Lamsaf H, Fausto R, Costa BFO, Toyir J, Elghadraoui EH, Ijjaali M and Oulmekki A ({2018}), "Synthesis and physicochemical characterization of a new mixed-valence Iron(III)-Zinc(II) diphosphate: Zn2+Fe23+(P2O7)(2)", MATERIALS CHEMISTRY AND PHYSICS., SEP 1, {2018}. Vol. {216}, pp. {22-27}.
Abstract: A new mixed-valence iron(III)-zinc(II) diphosphate, Zn2+Fe3+ (P2O7)(2),
has been prepared by a dry way and characterized structurally by several
techniques. Analysis of the powder diffraction pattern of the
synthesized di phosphate showed that it is isostructural with the
iron(III)-iron(II) diphosphate, Fe2+Fe3+(P2O7)(2), crystallizing in an
orthorhombic symmetry in the Pnma space group. Other physical properties
were characterized using Mossbauer spectroscopy and Vibrating Sample
Magnetometer measurements, which showed that this new phosphate with
Fe3+ ions in VI coordination has a paramagnetic behavior at room
temperature. Infrared and Raman spectroscopies were also used in this
study to help characterizing structurally the new synthesized material.
BibTeX:
@article{ISI:000441492000004,
  author = {Lamsaf, Hafsae and Fausto, Rui and Costa, Benilde F. O. and Toyir, Jamil and Elghadraoui, El H. and Ijjaali, Mustapha and Oulmekki, Abdallah},
  title = {Synthesis and physicochemical characterization of a new mixed-valence Iron(III)-Zinc(II) diphosphate: Zn2+Fe23+(P2O7)(2)},
  journal = {MATERIALS CHEMISTRY AND PHYSICS},
  year = {2018},
  volume = {216},
  pages = {22-27},
  doi = {{10.1016/j.matchemphys.2018.05.060}}
}
Pereira JC, Jarak I and Carvalho RA ({2018}), "Fractal Approach for H-1-NMR Spectra Simplification and Data Processing", APPLIED MAGNETIC RESONANCE., SEP, {2018}. Vol. {49}({9}), pp. {975-998}.
Abstract: Nuclear magnetic resonance (NMR) is a powerful instrumental technique
suited to characterize and identify organic substances, and has been
successfully applied in the analysis of complex matrices such as
biological and environmental samples. In a previous work, we
demonstrated the ability of unsupervised contribution analysis (UCA) to
process complex mixtures to identify the number of independent
constituents and deconvolute mixed signals into specific signal sources.
In this work, we evaluated the deconvolving ability of this algorithm to
access underlying spectral information-we used UCA to estimate the
number of contributing species and respective contributing sources and
scores and with that information performed selective H-1-NMR signal
suppression. We found that, in optimal NMR conditions, independently of
signal source type, UCA allows us to correctly (a) estimate the number
of independent contributions, (b) retrieve specific signal sources and
(c) respective mixing information, allowing us to (d) characterize each
contribution using signal sources and (e) quantify each specific
contribution by means of its mixing information. This unsupervised
soft-modeling method allows (f) individual contribution estimation and
(g) respective removal from collected spectra, thus (h) enhancing
spectra information for minor contributing species.
BibTeX:
@article{ISI:000441734100003,
  author = {Pereira, Jorge Costa and Jarak, Ivana and Carvalho, Rui Albuquerque},
  title = {Fractal Approach for H-1-NMR Spectra Simplification and Data Processing},
  journal = {APPLIED MAGNETIC RESONANCE},
  year = {2018},
  volume = {49},
  number = {9},
  pages = {975-998},
  doi = {{10.1007/s00723-018-1010-5}}
}
Melro E, Alves L, Antunes FE and Medronho B ({2018}), "A brief overview on lignin dissolution", JOURNAL OF MOLECULAR LIQUIDS., SEP 1, {2018}. Vol. {265}, pp. {578-584}.
Abstract: During the last decades, the demand for sustainable and renewable
resources has greatly increased. It is clear that biomass exploitation
in general, and lignin in particular, will play a key role toward a
sustainable and environmental prosperous society. Lignin is a
three-dimensional amorphous polymer, mainly found in the cell wall of
woody tree species, quite abundant and renewable natural bioresource
capable to become in the near future a usual chemical feedstock for many
materials of added value. However, its physicochemical understanding is
still poor in comparison to other polymers, most likely due to its
complexity. Its dissolution, as an often required first step for several
production processes and applications, is typically complicated.
Nevertheless, a wide variety of solvents for lignin have already been
developed and, among them, organic solvents, ionic liquids and deep
eutectic solvents are particularly relevant. In this brief treatise, the
general features of lignin dissolution are reviewed as the drawbacks and
virtues of lignin solvents and appropriate dissolution conditions. (C)
2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000441854700063,
  author = {Melro, Elodie and Alves, Luis and Antunes, Filipe E. and Medronho, Bruno},
  title = {A brief overview on lignin dissolution},
  journal = {JOURNAL OF MOLECULAR LIQUIDS},
  year = {2018},
  volume = {265},
  pages = {578-584},
  doi = {{10.1016/j.molliq.2018.06.021}}
}
Gomes JF, Lopes A, Goncalves D, Luxo C, Gmurek M, Costa R, Quinta-Ferreira RM, Martins RC and Matos A ({2018}), "Biofiltration using C-fluminea for E.coli removal from water: Comparison with ozonation and photocatalytic oxidation", CHEMOSPHERE., OCT, {2018}. Vol. {208}, pp. {674-681}.
Abstract: Corbicula fluminea, an Asian clam, is one of the worst invasive species
in Europe that can survive in very adverse environmental conditions.
Despite its negative impacts, the species also has the capacity to
bioaccumulate heavy metals, contaminants and can be exploited for
wastewater treatment purposes. The capacity of the Asian clam to remove
Escherichia coli, used as fecal contamination indicator, was analyzed.
Conventional wastewater treatment plants are not suitable to remove
bacteria, thus resulting in treated municipal wastewater with high
bacterial loads. E. coli clearance rate was analyzed as function of the
number of clams. The bivalves can remove bacteria until concentrations
below the detection limit in about 6 h. The adsorption on the clam
shells' and bioaccumulation on the soft tissues were also analyzed. The
depuration of clams along 48 h were analyzed revealing that no bacteria
was detected in the water. Thus, these results suggest that Asian clam
can bioprocess E. coli. On the other hand, results obtained by this
methodology were compared with ozonation and photocatalytic oxidation
using TiO2, Ag, Au, Pd-TiO2. In all treatments it was possible to
achieve concentrations of E. coli below the detection limit. However,
photocatalytic oxidation demands about 4700 folds more energy than
ozonation, besides the costs associated with catalysts. Comparing
complexity of ozonation with biofiltration, this study suggests that
application of biofiltration using C. fluminea can be a suitable
solution to minimize the presence of bacteria in wastewater, reducing
environmental and economic impacts. (C) 2018 Elsevier Ltd. All rights
reserved.
BibTeX:
@article{ISI:000441999400074,
  author = {Gomes, Joao F. and Lopes, Ana and Goncalves, Daniel and Luxo, Cristina and Gmurek, Marta and Costa, Raquel and Quinta-Ferreira, Rosa M. and Martins, Rui C. and Matos, Ana},
  title = {Biofiltration using C-fluminea for E.coli removal from water: Comparison with ozonation and photocatalytic oxidation},
  journal = {CHEMOSPHERE},
  year = {2018},
  volume = {208},
  pages = {674-681},
  doi = {{10.1016/j.chemosphere.2018.06.045}}
}
Ribeiro-Claro PJA, Vaz PD, Nolasco MM and Amado AM ({2018}), "Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY., NOV 5, {2018}. Vol. {204}, pp. {452-459}.
Abstract: This work presents a comprehensive spectroscopic analysis of crystalline
isoniazid, one of the main drugs in tuberculosis chemotherapy, using a
blend of spectroscopic and computational methods. Mid-and far-infrared,
Raman, and inelastic neutron scattering spectroscopies, with
contribution of isotopic substitution are combined with discrete and
periodic DFT quantum chemical calculations. This combined approach
successfully reproduces the whole spectral range, allowing a sound
assignment of all the vibrational bands. Previous misassignments have
been corrected and several spectral features of isoniazid crystal are
reported for the first time. Virtues and limitations of the
computational approach (periodic and discrete) are also discussed in
light of the present state-of-the-art in the field. (C) 2018 Elsevier
B.V. All rights reserved.
BibTeX:
@article{ISI:000442063000059,
  author = {Ribeiro-Claro, Paulo J. A. and Vaz, Pedro D. and Nolasco, Mariela M. and Amado, Ana M.},
  title = {Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study},
  journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
  year = {2018},
  volume = {204},
  pages = {452-459},
  doi = {{10.1016/j.saa.2018.06.073}}
}
Soares S, Sousa J, Pais A and Vitorino C ({2018}), "Nanomedicine: Principles, Properties, and Regulatory Issues", FRONTIERS IN CHEMISTRY., AUG 20, {2018}. Vol. {6}
Abstract: Several scientific areas have benefited significantly from the
introduction of nanotechnology and the respective evolution. This is
especially noteworthy in the development of new drug substances and
products. This review focuses on the introduction of nanomedicines in
the pharmaceutical market, and all the controversy associated to basic
concepts related to these nanosystems, and the numerous methodologies
applied for enhanced knowledge. Due to the properties conferred by the
nanoscale, the challenges for nanotechnology implementation,
specifically in the pharmaceutical development of new drug products and
respective regulatory issues are critically discussed, mainly focused on
the European Union context. Finally, issues pertaining to the current
applications and future developments are presented.
BibTeX:
@article{ISI:000442100000001,
  author = {Soares, Sara and Sousa, Joao and Pais, Alberto and Vitorino, Carla},
  title = {Nanomedicine: Principles, Properties, and Regulatory Issues},
  journal = {FRONTIERS IN CHEMISTRY},
  year = {2018},
  volume = {6},
  doi = {{10.3389/fchem.2018.00360}}
}
Vareda JP, Matias T and Duraes L ({2018}), "Facile preparation of ambient pressure dried aerogel-like monoliths with reduced shrinkage based on vinyl-modified silica networks", CERAMICS INTERNATIONAL., OCT 1, {2018}. Vol. {44}({14}), pp. {17453-17458}.
Abstract: Ambient pressure dried aerogel-like monoliths were prepared with a
simple route, without requiring additional steps. Three formulations of
vinyl-modified silica porous structures were studied: one derived from
vinyltrimethoxysilane, a second from a mixture of vinyltrimethoxysilane
and methyltrimethoxysilane, and another from vinyltrimethoxysilane,
methyltrimethoxysilane and tetramethyl orthosilicate. It was found that
the presence of the vinyl groups prevents network shrinkage during the
drying step, allowing a maximum linear shrinkage of 11%. The obtained
materials were found to feature aerogel-like properties: they are light
(bulk density <= 183 kg m(-3)) and retain high porosity (> 91. It was
shown that their porosity is mainly due to a predominant amount of large
pores. Other remarkable properties of the obtained materials are their
high hydrophobic nature (theta >= 139 degrees) and flexibility (E <= 108
kPa).
BibTeX:
@article{ISI:000442714100168,
  author = {Vareda, Joao P. and Matias, Telma and Duraes, Luisa},
  title = {Facile preparation of ambient pressure dried aerogel-like monoliths with reduced shrinkage based on vinyl-modified silica networks},
  journal = {CERAMICS INTERNATIONAL},
  year = {2018},
  volume = {44},
  number = {14},
  pages = {17453-17458},
  doi = {{10.1016/j.ceramint.2018.06.213}}
}
Brett CMA ({2018}), "Deep eutectic solvents and applications in electrochemical sensing", CURRENT OPINION IN ELECTROCHEMISTRY., AUG, {2018}. Vol. {10}, pp. {143-148}.
Abstract: This review focusses on deep eutectic solvents (DES) and their
applications in the construction of electrochemical sensing platforms.
The preparation and properties of DES are first described, with a brief
survey of their applications, focusing on recent advances concerning
materials and coatings prepared in DES as solvent. Their importance in
the preparation of electrochemical sensors is then addressed in more
detail, particularly regarding electroactive conjugated polymer and
redox polymer modified electrodes. Future perspectives in the
electrochemical sensing and biosensing fields are discussed.
BibTeX:
@article{ISI:000442800000022,
  author = {Brett, Christopher M. A.},
  title = {Deep eutectic solvents and applications in electrochemical sensing},
  journal = {CURRENT OPINION IN ELECTROCHEMISTRY},
  year = {2018},
  volume = {10},
  pages = {143-148},
  doi = {{10.1016/j.coelec.2018.05.016}}
}
Bezu L, Sauvat A, Humeau J, Gomes-da-Silva LC, Iribarren K, Forveille S, Garcia P, Zhao L, Liu P, Zitvogel L, Senovilla L, Kepp O and Kroemer G ({2018}), "eIF2 alpha phosphorylation is pathognomonic for immunogenic cell death", CELL DEATH AND DIFFERENTIATION., AUG, {2018}. Vol. {25}({8}), pp. {1375-1393}.
Abstract: The phosphorylation of eIF2 alpha is essential for the endoplasmic
reticulum (ER) stress response, the formation of stress granules, as
well as macroautophagy. Several successful anticancer chemotherapeutics
have the property to induce immunogenic cell death (ICD), thereby
causing anticancer immune responses. ICD is accompanied by the
translocation of calreticulin (CALR) from the ER lumen to the plasma
membrane, which facilitates the transfer of tumor-associated antigens to
dendritic cells. Here we systematically investigated the capacity of
anticancer chemotherapeutics to induce signs of ER stress. ICD inducers
including anthracyclines and agents that provoke tetraploidization were
highly efficient in enhancing the phosphorylation of eIF2 alpha, yet
failed to stimulate other signs of ER stress including the
transcriptional activation of activating transcription factor 4 (ATF4),
the alternative splicing of X-box binding protein 1 (XBP1s) mRNA and the
proteolytic cleavage of activating transcription factor 6 (ATF6) both in
vitro and in cancers established in mice. Systematic analyses of
clinically used anticancer chemotherapeutics revealed that only eIF2
alpha phosphorylation, but none of the other signs of ER stress,
correlated with CALR exposure. eIF2 alpha phosphorylation induced by
mitoxantrone, a prototype ICD-inducing anthracyline, was mediated by
eIF2 alpha kinase-3 (EIF2AK3). Machine-learning approaches were used to
determine the physicochemical properties of drugs that induce ICD,
revealing that the sole ER stress response relevant to the algorithm is
eIF2 alpha phosphorylation with its downstream consequences CALR
exposure, stress granule formation and autophagy induction. Importantly,
this approach could reduce the complexity of compound libraries to
identify ICD inducers based on their physicochemical and structural
characteristics. In summary, it appears that eIF2 alpha phosphorylation
constitutes a pathognomonic characteristic of ICD.
BibTeX:
@article{ISI:000442884000003,
  author = {Bezu, Lucillia and Sauvat, Allan and Humeau, Juliette and Gomes-da-Silva, Ligia C. and Iribarren, Kristina and Forveille, Sabrina and Garcia, Pauline and Zhao, Liwei and Liu, Peng and Zitvogel, Laurence and Senovilla, Laura and Kepp, Oliver and Kroemer, Guido},
  title = {eIF2 alpha phosphorylation is pathognomonic for immunogenic cell death},
  journal = {CELL DEATH AND DIFFERENTIATION},
  year = {2018},
  volume = {25},
  number = {8},
  pages = {1375-1393},
  doi = {{10.1038/s41418-017-0044-9}}
}
Martin-Ramos P, Susano M, Gil FPSC, Pereira da Silva PS, Martin-Gil J and Silva MR ({2018}), "Facile Synthesis of Three Kobolds: Introducing Students to the Structure of Pigments and Their Characterization", JOURNAL OF CHEMICAL EDUCATION., AUG, {2018}. Vol. {95}({8}), pp. {1340-1344}.
Abstract: Thenard's blue (CoAl2O4), Rinman's green (CoZnO2), and Berzelius' red
(CoMgO2) are pigments that have been used from the 19th century in works
of art. Their synthesis can be conducted by a very simple and rapid
method: by ignition of a wafer of dried filter paper soaked first in a
Co2+ solution and then subsequently soaked in a partner salt (Al3+,
Zn2+, or Mg2+) solution. Through their following characterization using
X-ray powder diffraction (XRPD) and scanning electron microscopy (SEM),
the students can be introduced to further concepts, protocols for sample
preparation, and data interpretation regarding these mainstream
characterization techniques. Although originally designed for first-year
undergraduates, this activity can be tailored to match different levels
and can be used as a part of STEAM (science, technology, engineering,
arts, and mathematics) activities in middle/high school and general
public outreach.
BibTeX:
@article{ISI:000442961800014,
  author = {Martin-Ramos, Pablo and Susano, Maria and Gil, Francisco P. S. C. and Pereira da Silva, Pedro S. and Martin-Gil, Jesus and Silva, Manuela Ramos},
  title = {Facile Synthesis of Three Kobolds: Introducing Students to the Structure of Pigments and Their Characterization},
  journal = {JOURNAL OF CHEMICAL EDUCATION},
  year = {2018},
  volume = {95},
  number = {8},
  pages = {1340-1344},
  doi = {{10.1021/acs.jchemed.7b00402}}
}
Campos MP, Sousa R and Reis MS ({2018}), "Establishing the optimal blocks' order in SO-PLS: Stepwise SO-PLS and alternative formulations", JOURNAL OF CHEMOMETRICS., AUG, {2018}. Vol. {32}({8})
Abstract: Methods capable of handling multiple blocks of data have increased in
popularity both in industry and academia, namely, in the fields of
chemistry, food and beverages, pharmacology, and biology. Among the
multiblock methodologies, sequential orthogonalized partial least
squares (SO-PLS) has been attracting great interest, given its
interpretation capabilities (eg, the possibility to estimate the
relative additional contributions of each block to predict the response
and the degree of mutual overlap, ie, the blocks' communalities)
associated to desirable modeling features, such as the independence from
the relative scaling of the different data blocks and the flexibility to
handle blocks with different dimensionalities and pseudo-ranks. Given
the sequential nature of SO-PLS, it is critically dependent on the order
of the blocks used. When a priori knowledge exists about the natural
ordering of the blocks (eg, data arising from sequential operations in a
production process), this specification is straightforward. However, in
the absence of such knowledge or in cases where no order should be
preferred a priori (as happens in the case study of this article),
SO-PLS faces the problem of having to find the most adequate one through
the exhaustive search of all permutations. This problem is particularly
relevant when the number of blocks is larger than 3, getting
exponentially worse as this number increases. Situations where the
number of natural data blocks is significant are already quite frequent
(eg in multistage batch operations) and will tend to occur more often in
the future, as Manufacturing 4.0 takes its course and data sources from
the entire value chain become more abundant. Therefore, more efficient
and systematic approaches are required to retain the benefits of SO-PLS
while coping with the increasing demands for data processing and
analysis in Big Data applications. In this article, we introduce
Stepwise SO-PLS as an efficient algorithm for selecting the blocks
ordering when performing SO-PLS, with capabilities of block exclusion (a
feature not shared by other current multiblock approaches). A robust
statistical comparison framework based on Monte Carlo cross-validation
is employed to compare the proposed stepwise SO-PLS formulation with the
current systematic approach for selecting the block order and its new
variant allowing for blocks selection, in their prediction capabilities.
A real case study of the prediction of Madeira wine age will be used for
establishing the comparison.
SO-PLS is a state of the art multiblock method with interesting
prediction and interpretation capabilities. However, this method can
become cumbersome when a high number of predictor blocks are available,
since its analysis is critically dependent on the order by which the
blocks are incorporated in the model. Furthermore, SO-PLS (as any other
current multiblock methods) does not contemplate the possibility for
selecting/excluding blocks. In this article, a more efficient approach
is presented for establishing the optimal blocks' order in SO-PLS with
capabilities for block selection/exclusion: it is computationally much
faster and leads to an optimum or very close to optimum solution
regarding the selected blocks and their proper order.
BibTeX:
@article{ISI:000443134500002,
  author = {Campos, Maria P. and Sousa, Ricardo and Reis, Marco S.},
  title = {Establishing the optimal blocks' order in SO-PLS: Stepwise SO-PLS and alternative formulations},
  journal = {JOURNAL OF CHEMOMETRICS},
  year = {2018},
  volume = {32},
  number = {8},
  doi = {{10.1002/cem.3032}}
}
Husain A, Kumar G, Sood T, Walia S, Justino LLG, Fausto R and Kumar R ({2018}), "Synthesis, structural characterization and DFT analysis of an unusual tryptophan copper(II) complex bound via carboxylate monodentate coordination: Tetraaquabis(L-tryptophan) copper(II) picrate", INORGANICA CHIMICA ACTA., OCT 1, {2018}. Vol. {482}, pp. {324-332}.
Abstract: Herein, we report the synthesis, spectroscopy, crystal structure and
theoretical studies of a new Cu(II) complex with formula
[Cu(L-trp)(2)(H2O)(4)](pic)(2)center dot 4H(2)O (1), which exhibits an
unusual tryptophan coordination to copper (II) via carboxylate
monodentate binding. The complex has been prepared using the mixed
ligand approach. Single crystal X-ray diffraction structural analysis of
1 revealed that, in the complex, the Cu(II) site shows a distorted
octahedral geometry, and the tryptophan (trp) ligand is coordinated
through the carboxylate group in a monodentate fashion. The picric acid
(pic) co-ligand, which is present in the anionic form, resides outside
the coordination sphere forming a charge-separated complex. Density
Functional Theory (DFT; including time-dependent DFT) has been employed
to calculate the equilibrium geometry of the complex as isolated species
in dimethylsulfoxide (DMSO) solution, and also its electronic spectrum,
which was used to understand details of the experimentally obtained
ultraviolet-visible (UV-Vis) spectrum. The structural analysis was
complemented by additional spectroscopic studies [infrared (IR) and
electron paramagnetic resonance (EPR) spectroscopies], and the thermal
stability of the complex evaluated by thermogravimetric analysis (TGA).
BibTeX:
@article{ISI:000443282000042,
  author = {Husain, Ahmad and Kumar, Girijesh and Sood, Trisha and Walia, Shiwani and Justino, Licinia L. G. and Fausto, Rui and Kumar, Rakesh},
  title = {Synthesis, structural characterization and DFT analysis of an unusual tryptophan copper(II) complex bound via carboxylate monodentate coordination: Tetraaquabis(L-tryptophan) copper(II) picrate},
  journal = {INORGANICA CHIMICA ACTA},
  year = {2018},
  volume = {482},
  pages = {324-332},
  doi = {{10.1016/j.ica.2018.06.021}}
}
Cuomo F, Cofelice M, Venditti F, Ceglie A, Miguel M, Lindman B and Lopez F ({2018}), "In-vitro digestion of curcumin loaded chitosan-coated liposomes", COLLOIDS AND SURFACES B-BIOINTERFACES., AUG 1, {2018}. Vol. {168}, pp. {29-34}.
Abstract: Liposomes are considered a major route for encapsulation of hydrophilic
and hydrophobic molecules. Chitosan coated liposomes could represent an
alternative way as a carrier for delivery of drugs in human body. In
this study the preparation and applicability of chitosan-coated
liposomes containing curcumin as well as curcumin loaded anionic
liposomes were evaluated. The applicability of the carriers was tested
by means of an in vitro digestion procedure allowing for measurement of
the bioaccessibility of ingested curcumin. Values of diameter,
polydispersity index and surface charge for curcumin loaded anionic
liposomes obtained through dynamic light scattering and zeta-potential
measurements were 129 nm, 0.095 and -49 mV, respectively. After
chitosan-coating, diameter and polydispersity index remain unvaried
while the surface charge gets positive.
Slightly higher curcumin concentrations were found after the mouth and
the stomach digestion phases when curcumin was loaded in anionic
liposomes. On the contrary, after the intestinal phase, a higher
percentage of curcumin was found when chitosan-coated liposomes were
used as carrier, both in the raw digesta and in the bile salt micellar
phase. It was shown that the presence of a positively charged surface
allows a better absorption of curcumin in the small intestine phase,
which increases the overall curcumin bioavailability. The mechanism
behind these results can be understood from the composition of different
environments generated by the digestive fluids that differently interact
with anionic or cationic surfaces. (C) 2017 Elsevier B.V. All rights
reserved.
BibTeX:
@article{ISI:000443630200005,
  author = {Cuomo, Francesca and Cofelice, Martina and Venditti, Francesco and Ceglie, Andrea and Miguel, Maria and Lindman, Bjorn and Lopez, Francesco},
  title = {In-vitro digestion of curcumin loaded chitosan-coated liposomes},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {168},
  pages = {29-34},
  doi = {{10.1016/j.colsurfb.2017.11.047}}
}
Singh P, Medronho B, Valente AJM, Miguel MG and Lindman B ({2018}), "Exploring the prebiotic effect of cyclodextrins on probiotic bacteria entrapped in carboxymetyl cellulose-chitosan particles", COLLOIDS AND SURFACES B-BIOINTERFACES., AUG 1, {2018}. Vol. {168}, pp. {156-162}.
Abstract: In this work the prebiotic effect of different cyclodextrins, CDs, on
the viability of model probiotic bacteria (Lactobacillus rhamnosus GG)
encapsulated in carboxymethyl cellulose-chitosan (CMC-Cht) hybrid
particles was studied. All the CDs tested were observed to considerably
improve the viability (quantitatively like common prebiotics, such as
corn starch) and encapsulation efficiency when compared to the CD-free
particles, as inferred by plate counting method and fluorescence
microscopy. The SEM data suggests that the morphology of the particles,
the roughness of the surface and porosity, are dependent on the type of
CD and may reflect different interactions between the CDs and the matrix
components. The aging and stability of the samples with and without
beta-CD were further evaluated. Remarkably, the viability count of the
CD-doped samples was still reasonably high after one month storage at
room temperature with acceptable values for practical uses. Moreover,
when the CMC-Cht particles were exposed to in vitro simulated digestion
fluids, the cell survival was much enhanced when the particles contained
beta-CD. (C) 2017 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000443630200021,
  author = {Singh, Poonam and Medronho, Bruno and Valente, Artur J. M. and Miguel, Maria G. and Lindman, Bjorn},
  title = {Exploring the prebiotic effect of cyclodextrins on probiotic bacteria entrapped in carboxymetyl cellulose-chitosan particles},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {168},
  pages = {156-162},
  doi = {{10.1016/j.colsurfb.2017.12.014}}
}
Rendall R, Castillo I, Lu B, Colegrove B, Broadway M, Chiang LH and Reis MS ({2018}), "Image-based manufacturing analytics: Improving the accuracy of an industrial pellet classification system using deep neural networks", CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS., SEP 15, {2018}. Vol. {180}, pp. {26-35}.
Abstract: Manufacturing analytics is of paramount importance in many plants today,
and its relevance increases in the current big data context of Industry
4.0. The fields of statistics, chemometrics, and machine learning are
expected to provide tools that effectively handle many of the
characteristics of industrial data. In this paper, the task of
image-based product classification is considered. This is a supervised
learning problem where the input is an image and the output is a unique
label attributed to the image from a finite set of labels corresponding
to the available product classes. This is a prevalent and highly
relevant industrial challenge and recent developments in deep learning
have proven to be successful in increasing the image classification
accuracy, providing state-of-the-art results. Thus, in this work, we
leverage deep neural networks' (DNN) ability to automatically learn
features from images and test their performance in a real industrial
context for predicting the pellet shape. In order to accelerate the
training of DNN, transfer learning is employed and a network previously
developed for one task is adapted to predict pellet shape. Furthermore,
other less complex techniques such as partial least squares discriminant
analysis (PLS-DA) and random forests (RF) are also explored in order to
assess the benefits of adopting DNN as opposed to current classifiers.
An industrial image classification case study was utilized to compare
PLS-DA, RF, and DNN models. Compared to the in situ classification
system currently in use, increasingly complex models (PLS-DA and RF)
were able to better utilize the same pre-defined features and improve
prediction accuracy significantly. DNN obtained the highest accuracy on
the independent test set, with the advantages of not requiring the a
priori computation of image features since they are directly extracted
from the raw images. Moreover, by visualizing the output of some layers
of the DNN, it is possible to verify that activations occurred in
regions that are indeed meaningful for the classification tasks, further
supporting that DNN were effectively modelling the relevant features of
the pellet.
BibTeX:
@article{ISI:000443661900003,
  author = {Rendall, Ricardo and Castillo, Ivan and Lu, Bo and Colegrove, Brenda and Broadway, Michael and Chiang, Leo H. and Reis, Marco S.},
  title = {Image-based manufacturing analytics: Improving the accuracy of an industrial pellet classification system using deep neural networks},
  journal = {CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS},
  year = {2018},
  volume = {180},
  pages = {26-35},
  doi = {{10.1016/j.chemolab.2018.07.001}}
}
Ferraz E, Gamelas JAF, Coroado J, Monteiro C and Rocha F ({2018}), "Eggshell waste to produce building lime: calcium oxide reactivity, industrial, environmental and economic implications", MATERIALS AND STRUCTURES., OCT, {2018}. Vol. {51}({5})
Abstract: Eggshells wastes are produced in huge amounts worldwide. The recycling
or valorization of this waste, which otherwise is usually disposed in
landfills, represents an opportunity within a circular economy
perspective. In the present work, the potential of chicken eggshell
waste to produce calcitic lime was explored. After collection from an
industry supplier, the waste was thoroughly characterized for its
mineralogical, chemical, and thermal properties. The material was
calcined at 1000 degrees C, and the obtained calcium oxide was evaluated
for its reactivity in wet slaking tests. Comparison was made with
commercial limestone used as reference. It was found that the calcium
oxide from eggshell waste belonged to the most reactive class (R560
degrees C within 10min), the same of the calcium oxide from limestone.
However, different times were obtained to reach 60 degrees C (25s and
4:37min:s) and for 80% of the reaction (28s and 5min) for calcium oxide
from limestone and eggshell waste, respectively. The lower reactivity of
calcium oxide from eggshell waste was related to its larger size
particles with smoother surfaces and lower specific surface area in
comparison to limestone calcium oxide. Industrial, environmental and
economic implications concerning the use of this waste to produce lime
were also evaluated. The eggshell waste could be all consumed at an
industrial scale in Portugal allowing for approximately 2.6% partial
substitution of limestone in a lime factory.
BibTeX:
@article{ISI:000443710500001,
  author = {Ferraz, Eduardo and Gamelas, Jose A. F. and Coroado, Joao and Monteiro, Carlos and Rocha, Fernando},
  title = {Eggshell waste to produce building lime: calcium oxide reactivity, industrial, environmental and economic implications},
  journal = {MATERIALS AND STRUCTURES},
  year = {2018},
  volume = {51},
  number = {5},
  doi = {{10.1617/s11527-018-1243-7}}
}
Dias S, Tadeu A, Antonio J, Almeida J, Pedro F, Martins S and Serra C ({2018}), "Experimental study of expanded cork agglomerate blocks - Compressive creep behavior and dynamic performance", CONSTRUCTION AND BUILDING MATERIALS., AUG 30, {2018}. Vol. {181}, pp. {551-564}.
Abstract: The main goal of the present work is to experimentally evaluate the
behavior of expanded cork agglomerate blocks subjected to static and
dynamic loads. The study focuses on the compressive and creep effects
and on the vibration isolation capability.
First, compressive creep behavior and deformation recovery capability
(after loading) tests were performed on blocks made of expanded cork
agglomerate. The dynamic characterization then involved performing
transmissibility tests for different static and dynamic loading
conditions and evaluating the dynamic transfer stiffness and damping
ratio of the blocks. The resulting transmissibility curves indicate how
much vibration is transmitted through the isolator to its base at a
given frequency. These tests were also performed under different
conditions of strain to better understand the effect on-the dynamic
performance of the material, and to assess whether it might be a
limiting factor.
The results show that expanded cork agglomerate blocks, especially those
with higher mass density, have physical and mechanical properties that
provide this material with great potential for withstanding heavy static
loads since small compressive creep effects and low permanent
deformation was exhibited.
The results also indicate that expanded cork agglomerate can be a good
option for mitigating vibration. It was found that specimens with lower
mass density and larger thickness performed better, with higher
vibration isolation and a wider range of frequencies isolated. However,
this behavior is limited by the influence of compressive stress on the
blocks. (C) 2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000443918500048,
  author = {Dias, Sara and Tadeu, Antonio and Antonio, Julieta and Almeida, Joao and Pedro, Filipe and Martins, Saul and Serra, Catarina},
  title = {Experimental study of expanded cork agglomerate blocks - Compressive creep behavior and dynamic performance},
  journal = {CONSTRUCTION AND BUILDING MATERIALS},
  year = {2018},
  volume = {181},
  pages = {551-564},
  doi = {{10.1016/j.conbuildmat.2018.06.021}}
}
Roos G, Miranda-Quintana RA and Martinez Gonzalez M ({2018}), "How Biochemical Environments Fine-Tune a Redox Process: From Theoretical Models to Practical Applications", JOURNAL OF PHYSICAL CHEMISTRY B., AUG 30, {2018}. Vol. {122}({34}), pp. {8157-8165}.
Abstract: In this study, we give a new physical insight into how enzymatic
environments influence a redox process. This is particularly important
in a biochemical context, in which oxidoreductase enzymes and
low-molecular-weight cofactors create a microenvironment, fine-tuning
their specific redox potential. We present a new theoretical model,
quantitatively backed up by quantum chemically calculated data obtained
for key biological sulfur-based model reactions involved in preserving
the cellular redox homeostasis during oxidative stress. We show that
environmental effects can be quantitatively predicted from the
thermodynamic cycle linking Delta Delta G(OX/RED)(ref-ligand )values to
the differential interaction energy Delta Delta G(int )of the reduced
and oxidized species with the environment. Our obtained data can be
linked to hydrogen-bond patterns found in protein active sites. The
thermodynamic model is further understood in the framework of molecular
orbital theory. The key insight of this work is that the intrinsic
properties of neither a redox couple nor the interacting environment
(e.g., ligand) are enough by themselves to uniquely predict reduction
potentials. Instead, system-environment interactions need to be
considered. This study is of general interest as redox processes are
pivotal to empower, protect, or damage organisms. Our presented
thermodynamic model allows a pragmatically evaluation on the expected
influence of a particular environment on a redox process, necessary to
fully understand how redox processes take place in living organisms.
BibTeX:
@article{ISI:000443922600005,
  author = {Roos, Goedele and Miranda-Quintana, Ramon Alain and Martinez Gonzalez, Marco},
  title = {How Biochemical Environments Fine-Tune a Redox Process: From Theoretical Models to Practical Applications},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
  year = {2018},
  volume = {122},
  number = {34},
  pages = {8157-8165},
  doi = {{10.1021/acs.jpcb.8b04736}}
}
Calvete MJF, Pineiro M, Dias LD and Pereira MM ({2018}), "Hydrogen Peroxide and Metalloporphyrins in Oxidation Catalysis: Old Dogs with Some New Tricks", CHEMCATCHEM., SEP 7, {2018}. Vol. {10}({17}), pp. {3615-3635}.
Abstract: The utilization of metalloporphyrin analogues as biomimetic oxidation
catalysts is an evolutionary topic of research. Current environmental
concerns have directed research in this field for the design, synthesis
and application of heterogeneous catalysts, as well as avoiding the use
of highly pollutant co-oxidants and/or co-catalysts. Herein, we review
the last decade concerning the sole use of environmentally benign
oxidant source hydrogen peroxide, in oxidation reactions catalyzed by
metalloporphyrin analogues, both in homogeneous and heterogeneous
conditions. We did not intend to create a comprehensive review; instead
we highlight the most important and illustrative examples for this
period. We emphasize the application of such catalysts on the oxidation
reactions of many relevant substrates using heterogeneous
metalloporphyrin based catalysts, specially using inorganic supports for
more accessible reutilization protocols.
BibTeX:
@article{ISI:000443935100001,
  author = {Calvete, Mario J. F. and Pineiro, Marta and Dias, Lucas D. and Pereira, Mariette M.},
  title = {Hydrogen Peroxide and Metalloporphyrins in Oxidation Catalysis: Old Dogs with Some New Tricks},
  journal = {CHEMCATCHEM},
  year = {2018},
  volume = {10},
  number = {17},
  pages = {3615-3635},
  doi = {{10.1002/cctc.201800587}}
}
Cesa MC and Burrows HD ({2018}), "Winners of the 2017 IUPAC-SOLVAY International Award for Young Chemists", PURE AND APPLIED CHEMISTRY., SEP, {2018}. Vol. {90}({9}), pp. {1357}.
BibTeX:
@article{ISI:000444003200001,
  author = {Cesa, Mark C. and Burrows, Hugh D.},
  title = {Winners of the 2017 IUPAC-SOLVAY International Award for Young Chemists},
  journal = {PURE AND APPLIED CHEMISTRY},
  year = {2018},
  volume = {90},
  number = {9},
  pages = {1357},
  doi = {{10.1515/pac-2018-0808}}
}
Krishnakumar B, Hariharan R, Pandiyan V, Aguiar A and Sobral AJFN ({2018}), "Gelatin-assisted g-TiO2/BiOI heterostructure nanocomposites for azo dye degradation under visible light", JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING., AUG, {2018}. Vol. {6}({4}), pp. {4282-4288}.
Abstract: For a visible light active photocatalyst, the band alignment of coupled
semiconductors is a key step. In here, we present a semiconductor
heterostructure obtained between TiO2 and BiOI. Gelatin assisted
g-TiO2/BiOI nanocomposites were prepared in a two step synthetic method.
Tetrabutylammonium iodide (TBAI) was used as the iodide source for BiOI.
The prepared materials have been characterized by XRD, FE-SEM, DRS and
PL measurements. FE-SEM measurements confirmed the presence of sphere
like TiO2 particles embedded on the BiOI plates. BiOI loading increases
the absorbance of g-TiO2 into the entire visible region, and make these
composites more photoactive under visible light. PL measurements confirm
the suppression of electron-hole recombination in g-TiO2/BiOI samples.
The prepared materials were used for the azo dye Acid Black 1 (AB 1)
degradation under visible light, and it was found that BiOI loading
effectively enhances the degradation ability of the TiO2. The
degradation mechanism was proposed based on the energy levels of TiO2
and BiOI. The reusability of the g-TiO2/BiOI was studied.
BibTeX:
@article{ISI:000444046700054,
  author = {Krishnakumar, Balu and Hariharan, R. and Pandiyan, V. and Aguiar, Antonio and Sobral, Abilio J. F. N.},
  title = {Gelatin-assisted g-TiO2/BiOI heterostructure nanocomposites for azo dye degradation under visible light},
  journal = {JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING},
  year = {2018},
  volume = {6},
  number = {4},
  pages = {4282-4288},
  doi = {{10.1016/j.jece.2018.06.035}}
}
Ferreira AF, Comune M, Rai A, Ferreira L and Simoes PN ({2018}), "Atomistic-Level Investigation of a LL37-Conjugated Gold Nanoparticle By Well-Tempered Metadynamics", JOURNAL OF PHYSICAL CHEMISTRY B., SEP 6, {2018}. Vol. {122}({35}), pp. {8359-8366}.
Abstract: LL37 is a cathelicidin-derived antimicrobial peptide (AMP) with a broad
spectrum of antimicrobial activity and wound-healing potential. The
enhancement of these characteristics was recently demonstrated for a
cysteine (CYS)-modified cathelicidin-derived LL37-SH conjugated with
gold nanoparticles (AuNPs). Considering the potential of this peptide,
we hereby report a computational study in which well-tempered
metadynamics was applied to unveil the interaction of LL37-SH and LL37
with a AuNP with atomistic detail. A structural analysis combined with
the free energy surface (FES) characterization allowed the assessment of
the role of CYS residue during the formation of the conjugate, as well
as to understand how the AuNP improves the antimicrobial activity of the
peptide. It was found that CYS promotes a lower conformational entropy
(before and after adsorption onto the AuNP) and a faster adsorption
process when compared to the LL37 without CYS. The FES for LL37-SH is
characterized by one global minimum, while for LL37 a potential
metastable state was found. The presence of the AuNP leads to an
elongation of the peptides along with the adsorption, which translates
into the increase of the solvent-accessible surface area. This
elongation combined with the greater availability of positively charged
residues upon adsorption enhancement of the activity of the LL37-SH/AuNP
conjugate.
BibTeX:
@article{ISI:000444355100006,
  author = {Ferreira, Andre F. and Comune, Michela and Rai, Akhilesh and Ferreira, Lino and Simoes, Pedro N.},
  title = {Atomistic-Level Investigation of a LL37-Conjugated Gold Nanoparticle By Well-Tempered Metadynamics},
  journal = {JOURNAL OF PHYSICAL CHEMISTRY B},
  year = {2018},
  volume = {122},
  number = {35},
  pages = {8359-8366},
  doi = {{10.1021/acs.jpcb.8b05717}}
}
Pena RC, Cornejo L, Bertotti M and Brett CMA ({2018}), "Electrochemical determination of Cd(II) and Pb(II) in mining effluents using a bismuth-coated carbon fiber microelectrode", ANALYTICAL METHODS., AUG 7, {2018}. Vol. {10}({29}), pp. {3624-3630}.
Abstract: A new bismuth-coated carbon fiber microelectrode (BiFME) has been
developed and used for the determination of Cd(II) and Pb(II) by square
wave anodic stripping voltammetry (SWASV). The results indicate that
cadmium and lead ions give well-defined SWASV peaks with no
interference. Linear calibration curves over the range 50-350 nmol L-1
for both ions were achieved, with detection limits of 9.2 and 10 nmol
L-1 for cadmium and lead, respectively, after applying a 180 s
pre-concentration step. Nafion polymer coated BiFMEs were used for
decreasing the adsorption of surfactant contaminants, tested with
cetyltrimethylammonium bromide (CTAB), Triton X-100 and sodium dodecyl
sulfate (SDS) in SWASV of the metal ions. This strategy allowed
determination of these trace metal ions in environmental samples, and
was employed to determine successfully the concentration of Cd(II) and
Pb(II) in samples of mine effluents.
BibTeX:
@article{ISI:000444497800007,
  author = {Pena, Roselyn C. and Cornejo, Lorena and Bertotti, Mauro and Brett, Christopher M. A.},
  title = {Electrochemical determination of Cd(II) and Pb(II) in mining effluents using a bismuth-coated carbon fiber microelectrode},
  journal = {ANALYTICAL METHODS},
  year = {2018},
  volume = {10},
  number = {29},
  pages = {3624-3630},
  doi = {{10.1039/c8ay00949j}}
}
Pereira JC, Marques JMC, Wlodarczyk E, Fenert B and Zarzycki PK ({2018}), "Toward the Understanding of Micro-TLC Behavior of Various Dyes on Silica and Cellulose Stationary Phases Using A Data Mining Approach", JOURNAL OF AOAC INTERNATIONAL., SEP-OCT, {2018}. Vol. {101}({5}), pp. {1437-1447}.
Abstract: Planar chromatography and related techniques [micro-planar
chromatography, micro-TLC, or paper-based microfluidic devices (mu
PADs)] present several advantages in analytical applications, such as
simplicity, low cost of analysis, and the ability to work with raw
complex samples without the involvement of time-consuming
prepurification steps. By using commonly applied planar chromatographic
systems and mu PADs devices, stationary phases (silica and cellulose
based), different solvent mixtures (methanol-water and
dichloromethane-methanol), and proportions varying from 0 to 100%
(v/v), micro-TLC migration profiles of several dyes described in terms
of characteristic of chromatographic parameters (retardation factor,
peak base width, and asymmetry factor) were investigated. Combining
these results with some quantum mechanics calculated properties for each
solute (dipole moment, polarizability), and by using the data mining
approach, we modeled this overall chromatographic behavior in order to
describe experimental data. With this approach, we were able to predict
with reasonable confidence some chromatographic properties. This effort
its crucial in order to (1) optimize solute elution, (2) increase
mixture resolution, and (3) identify some molecular properties of
analytes for designing simple micro-TLC. It is hoped that the presented
nonhypothesis-driven data-mining approach can be helpful for
understanding the chromatographic behavior of dyes on silica and
cellulose adsorbents using the simplest mobile phases. This should be
helpful for further designing the micro-TLC separation systems or mu
PADs quantification devices based on cellulose and related biopolymers
and considering dye compounds as analytes for separation and sensing
molecules.
BibTeX:
@article{ISI:000444527600018,
  author = {Pereira, Jorge C. and Marques, Jorge M. C. and Wlodarczyk, Elzbieta and Fenert, Bozena and Zarzycki, Pawel K.},
  title = {Toward the Understanding of Micro-TLC Behavior of Various Dyes on Silica and Cellulose Stationary Phases Using A Data Mining Approach},
  journal = {JOURNAL OF AOAC INTERNATIONAL},
  year = {2018},
  volume = {101},
  number = {5},
  pages = {1437-1447},
  doi = {{10.5740/jaoacint.18-0061}}
}
Martins N, Pereira JL, Antunes FE, Melro E, Duarte CMG, Dias L, Soares AMVM and Lopes I ({2018}), "Role of surfactant headgroups on the toxicity of SLEnS-LAS mixed micelles: A case study using microtox test", SCIENCE OF THE TOTAL ENVIRONMENT., DEC 1, {2018}. Vol. {643}, pp. {1366-1372}.
Abstract: Mixtures containing ether sulfate based surfactants (SLEnS) and linear
alkylbenzene sulfonic acid (LAS) are relatively common in personal care
and household products. When in mixture, they form mixed micelles, which
act as reservoirs for the cleaning process. The increase of ethylene
oxide (EO) units in the head of SLEnS lowers the critical micelle
concentration, meaning that less quantity of each surfactant is needed
to form the micelles. Within an eco-friendly perspective this is
advantageous since less chemicals are expected to be released into the
environment. But, this advantage will only be effective if variations
with the higher number of EO units exhibit a lower toxicity as well.
Despite its wide use in commercial products, the ecotoxicity of these
micelles and the influence of the EO units on their toxicity still did
not receive the necessary attention. In this context, the present study
aimed at assessing the influence of the number of ethylene oxide (EO)
units in the head groups of SLEnS on the toxicity of the SLEnS-LAS mixed
micelles to the bacterium Vibrio fischeri (Microtox (R) assay, here used
as a fast and preliminary ecotoxicological indicator). The SLEnS
variants with fewer EO units showed higher toxicity relatively to those
with more EO units - EC50 range (0-50 EO units): 0.56-8.59 mg L-1, thus
they can be suggested as environmentally safer variants to be used in
personal care and household products. Provided the consistency of
Microtox (R) results as obtained here, this quick and cost-effective
procedure can be an important tool towards the development of
eco-friendlier surfactant-based formulations. (C) 2018 Elsevier B.V. All
rights reserved.
BibTeX:
@article{ISI:000444625900127,
  author = {Martins, Nuno and Pereira, Joana L. and Antunes, Filipe E. and Melro, Elodie and Duarte, Claudia M. G. and Dias, Lidia and Soares, Amadeu M. V. M. and Lopes, Isabel},
  title = {Role of surfactant headgroups on the toxicity of SLEnS-LAS mixed micelles: A case study using microtox test},
  journal = {SCIENCE OF THE TOTAL ENVIRONMENT},
  year = {2018},
  volume = {643},
  pages = {1366-1372},
  doi = {{10.1016/j.scitotenv.2018.06.293}}
}
Lapinski L, Reva I, Gerega A, Nowak MJ and Fausto R ({2018}), "UV-induced transformations of matrix-isolated 6-azacytosine", JOURNAL OF CHEMICAL PHYSICS., SEP 14, {2018}. Vol. {149}({10})
Abstract: UV-induced transformations were studied for monomers of 6-azacytosine
isolated in low-temperature Ar matrices. In contrast to cytosine, where
the amino-hydroxy (AH) tautomer is the lowest-energy form, the amino-oxo
(AO) and imino-oxo (IO) isomers of 6-azacytosine were found to be the
most stable and most populated. Due to the high relative energy of the
AH tautomer of 6-azacytosine, this form is not populated in
low-temperature matrices after their formation and prior to any
irradiation. Excitation of 6-azacytosine monomers with UV light from the
328-300 nm range led to structural transformations of AO and IO forms.
The initially most populated AO tautomer was observed either to convert,
in a phototautomeric reaction, into the AH product or to undergo
photodecarbonylation to yield 4-amino-1,2,3-(2H)-triazole. The relative
efficiencies of the two processes depend on the wavelength and on the
pulsed or continuous-wave character of the UV light used for excitation.
For the IO tautomer of 6-azacytosine, the excitation with UV 328-300 nm
light induced the photoconversion of the initially more populated anti
IO1 isomer into the syn IO2 form. This transformation was found to be
partially photoreversible. Published by AIP Publishing.
BibTeX:
@article{ISI:000444758100012,
  author = {Lapinski, Leszek and Reva, Igor and Gerega, Anna and Nowak, Maciej J. and Fausto, Rui},
  title = {UV-induced transformations of matrix-isolated 6-azacytosine},
  journal = {JOURNAL OF CHEMICAL PHYSICS},
  year = {2018},
  volume = {149},
  number = {10},
  doi = {{10.1063/1.5045735}}
}
Talavera-Prieto NMC, Ferreira AGM, Portugal AA and Egas P ({2018}), "Density of Cottonseed Oil and Biodiesel", JOURNAL OF CHEMICAL AND ENGINEERING DATA., SEP, {2018}. Vol. {63}({9}), pp. {3438-3448}.
Abstract: The cottonseed oil (CSO) extraction and processing areas including
biodiesel (CSB) production created the need for density availability
over wide ranges of temperature and pressure. In this work, densities of
CSO and CSB were measured. The measurement of CSO density under pressure
has never been reported in the literature. To address this limitation,
this work reports new experimental data of densities of CSO measured at
temperatures from 278 to 358 K and pressures from atmospheric up to 30
MPa using a vibrating tube densimeter. The measured densities of CSO
were correlated with the Goharshadi-Morsali-Abbaspour equation of state
(GMA EoS) with an absolute average relative deviation of 0.02%. The
coefficients of GMA EoS for CSO and CSB were used to calculate the
thermal expansivity and isothermal compressibility which influence power
and fuel injection and they are rarely presented for vegetable oils and
biodiesel, especially at high pressures. The group contribution method
GCVOL, Halvorsen model, and Zong fragment-based approach were used to
evaluate the predictive abilities of CSO density data. Good predictions
of oil densities were achieved with Halvorsen model for which absolute
deviations are in the range of uncertainty of the measurements.
BibTeX:
@article{ISI:000444922100028,
  author = {Talavera-Prieto, Nieves M. C. and Ferreira, Abel G. M. and Portugal, Antonio Alberto and Egas, Paula},
  title = {Density of Cottonseed Oil and Biodiesel},
  journal = {JOURNAL OF CHEMICAL AND ENGINEERING DATA},
  year = {2018},
  volume = {63},
  number = {9},
  pages = {3438-3448},
  doi = {{10.1021/acs.jced.8b00313}}
}
Kumar S, Yadav RK, Ram K, Aguiar A, Koh J and Sobral AJFN ({2018}), "Graphene oxide modified cobalt metallated porphyrin photocatalyst for conversion of formic acid from carbon dioxide", JOURNAL OF CO2 UTILIZATION., OCT, {2018}. Vol. {27}, pp. {107-114}.
Abstract: An increasingly level of one of the important greenhouse gas, CO2, in
the atmosphere from anthropogenic human activities has several adverse
consequences and thus, chemical transformation of carbon dioxide into
useful, renewable and environmentally friendly products is becoming an
important research problem. In the present investigation, we have
developed photocatalyst of graphene oxide modified with cobalt
metallated aminoporphyrin (GO-Co-ATPP) for conversion of CO2 to formic
acid under visible light. The efficiency of nanohybrid photosynthetic
conversion of formic acid from carbon-dioxide is 96.49 mu mol for 2 h.
We have used XRD, SEM, HR-TEM, AFM, thermogravimetric analysis, BET
measurement to establish the structural and physical properties along
with infrared spectroscopy and Raman spectroscopy for chemical
properties of GO-Co-ATPP. The photocatalyst was significantly effective
for NADH photoregeneration with cumulative 48.53% over time and
photoelectrochemical measurement showed photocurrent properties. These
results strongly suggest that the GO-Co-ATPP photocatalyst materials may
open new vistas in conversion of CO2 into useful and environmentally
friendly products as well as energy applications.
BibTeX:
@article{ISI:000445035500012,
  author = {Kumar, Santosh and Yadav, Rajesh K. and Ram, Kirpa and Aguiar, Antonio and Koh, Joonseok and Sobral, Abilio J. F. N.},
  title = {Graphene oxide modified cobalt metallated porphyrin photocatalyst for conversion of formic acid from carbon dioxide},
  journal = {JOURNAL OF CO2 UTILIZATION},
  year = {2018},
  volume = {27},
  pages = {107-114},
  doi = {{10.1016/j.jcou.2018.07.008}}
}
Fernandes IPG, Silva V B, Silva BNM, Pinto AC, Oliveira SCB and Oliveira-Brett AM ({2018}), "Isatin 1-morpholinomethyl, 1-hydroxymethyl, 1-methyl, and their halogenated derivatives, redox behaviour", JOURNAL OF ELECTROANALYTICAL CHEMISTRY., MAR 1, {2018}. Vol. {812}, pp. {143-152}.
Abstract: Isatin methyl derivatives have several pharmacotherapeutic applications,
such as antibacterial, antifungal, antiviral, anticonvulsants and
anticancer activities. The electrochemical behaviours of thirteen
isatin-substituted derivatives with different functional groups, such as
isatin 1-morpholinomethyl, isatin 1-hydroxymethyl, and isatin 1-, 5- or
7-methyl, and their halogenated derivatives, in phosphate buffer pH =
7.2, at a glassy carbon electrode, by cyclic, differential pulse and
square wave voltammetry, were investigated. The oxidation mechanism of
all isatin derivatives occurred in two consecutive irreversible charge
transfer pH-dependent reactions. The first anodic reaction was on the
benzene ring, with the generation of one hydroxyl group attached to the
ring, which was oxidized in the second step to para- and/or
ortho-quinone derivatives, and/or polymeric products. The reduction
mechanism of all isatin derivatives, was an irreversible cathodic
process, dependent on pH and the presence/absence of attached
halogenated groups. The isatin derivatives reduction, in the absence of
halogens, caused the irreversible cleavage of the carbonyl group, at the
position C3, in the heterocyclic ring, and, in the presence of halogens,
the cathodic peak corresponded to the carbon-halogen bond reduction. The
functional groups attached to the isatin ring at the 1-position,
morpholinomethyl-, hydroxymethyl- and methylare not electroactive, and
do not affect considerably the isatin derivatives redox mechanism, since
the oxidation occurs at the benzene ring, and the reduction at the
carbonyl C3-position.
BibTeX:
@article{ISI:000445054900001,
  author = {Fernandes, Isabel P. G. and Silva, V, Barbara and Silva, Bianca N. M. and Pinto, Angelo C. and Oliveira, Severino Carlos B. and Oliveira-Brett, Ana Maria},
  title = {Isatin 1-morpholinomethyl, 1-hydroxymethyl, 1-methyl, and their halogenated derivatives, redox behaviour},
  journal = {JOURNAL OF ELECTROANALYTICAL CHEMISTRY},
  year = {2018},
  volume = {812},
  pages = {143-152},
  doi = {{10.1016/j.jelechem.2017.05.030}}
}
Arim AL, Guzzo G, Quina MJ and Gando-Ferreira LM ({2018}), "Single and binary sorption of Cr(III) and Ni(II) onto modified pine bark", ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH., OCT, {2018}. Vol. {25}({28, SI}), pp. {28039-28049}.
Abstract: This study aims to investigate the single and binary biosorption of
Cr(III) and Ni(II) by pine bark chemically treated with NaOH solution
(MPB). The studies involved the effect of initial pH in the equilibrium,
as well as kinetic uptake using synthetic solutions. Equilibrium tests
were also conducted with an industrial effluent. The kinetic model of
pseudo-second order described well the data of single and binary
systems. The equilibrium data were better described by the Langmuir
model for both metals. The maximum adsorption capacity (q(max)) to
single system was 31.4 and 23.7mg/g for Cr(III) and Ni(II),
respectively. To analyse the competitive sorption between chromium and
nickel ions, the modified Langmuir and Freundlich models were tested for
two different concentration (mEq/L) ratios Cr(III)/Ni(II) of 1:1 and
2:1. The modified Langmuir model is also the best to fit the
experimental data for both syntetic and industrial effluents. In the
synthetic effluent, the q(max) value for Cr(III) in MPB was about
25mg/g, while q(max) for Ni(II) decreased from 12.4 to 5.5mg/g. The
results showed that Ni(II) did not significantly interfere in Cr(III)
adsorption capacity, whereas Cr(III) decreased the uptake of Ni(II). The
industrial effluent contains several species, and thus, the sorption
capacities for Cr(III) and Ni(II) were significantly affected.
BibTeX:
@article{ISI:000445215500030,
  author = {Arim, Aline L. and Guzzo, Gaetano and Quina, Margarida J. and Gando-Ferreira, Licinio M.},
  title = {Single and binary sorption of Cr(III) and Ni(II) onto modified pine bark},
  journal = {ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH},
  year = {2018},
  volume = {25},
  number = {28, SI},
  pages = {28039-28049},
  doi = {{10.1007/s11356-018-2843-z}}
}
Brandao P and Burke AJ ({2018}), "Recent advances in the asymmetric catalytic synthesis of chiral 3-hydroxy and 3-aminooxindoles and derivatives: Medicinally relevant compounds", TETRAHEDRON., SEP 20, {2018}. Vol. {74}({38}), pp. {4927-4957}.
Abstract: Several oxindole derivatives, of natural or synthetic origin, have been
identified as medicinally appealing compounds, with a plethora of
bioactivities reported. Chiral 3-hydroxy and 3-aminooxindole scaffolds
have captured the attention of several research groups, due to their
importance in drug discovery. In this review, we systematically address
the wide variety of asymmetric catalytic methodologies employed in the
preparation of these relevant chiral scaffolds, present in many
biologically active compounds and/or natural products. Special focus
will be given to the nature of the catalyst used. (C) 2018 Elsevier Ltd.
All rights reserved.
BibTeX:
@article{ISI:000445305400005,
  author = {Brandao, Pedro and Burke, Anthony J.},
  title = {Recent advances in the asymmetric catalytic synthesis of chiral 3-hydroxy and 3-aminooxindoles and derivatives: Medicinally relevant compounds},
  journal = {TETRAHEDRON},
  year = {2018},
  volume = {74},
  number = {38},
  pages = {4927-4957},
  doi = {{10.1016/j.tet.2018.06.015}}
}
Pinheiro CT, Quina MJ and Gando-Ferreira LM ({2018}), "Efficiency of regeneration by solvent extraction for different types of waste oil", In WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II. , pp. {133-138}.
Abstract: The main objective of this work was to evaluate the efficiency of the
extraction-flocculation regeneration process for different types of
Waste Lubricant Oil (WLO). The solvent used in the regeneration was
1-butanol. Two WLO samples with significant differences in
physicochemical characteristics were selected. The effect of most
critical parameters, namely the solvent/oil ratio, addition of KOH as
flocculant agent and the Critical Clarifying Ratio (CCR) were
investigated. The results showed that the equilibrium yield varied from
89 to 92% and the sludge removal from 6.5 to 8.5 depending on the
type of waste oil. The addition of 1 g/L of KOH in 1-butanol led to an
increase of 13.1 and 32.9% in the sludge removal. The critical
clarifying ratio varied from 1.4 and 2.1. This study demonstrated that
different operation conditions could be used to optimize the efficiency
of regeneration by adjusting the process to the type of waste oil.
BibTeX:
@inproceedings{ISI:000445369600021,
  author = {Pinheiro, C. T. and Quina, M. J. and Gando-Ferreira, L. M.},
  editor = {Vilarinho, C and Castro, F and Lopes, MD},
  title = {Efficiency of regeneration by solvent extraction for different types of waste oil},
  booktitle = {WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II},
  year = {2018},
  pages = {133-138},
  note = {4th International Conference on Wastes - Solutions, Treatments and Opportunities, Univ Porto, Fac Engn, Porto, PORTUGAL, SEP 25-26, 2017}
}
Arim AL, Cecilio DFM, Quina MJ and Gando-Ferreira LM ({2018}), "Removal of Cr(III) from aqueous solutions by modified lignocellulosic waste", In WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II. , pp. {215-220}.
Abstract: Pine bark (NPB) is a common agricultural waste in Portugal and was
investigated as biosorbent in its natural state and after sodium
hydroxide treatment (MPB). Surface modification was carried out using
NaOH solutions with concentration 10, 20 and 30% (wt. The best
adsorption capacity of NPB was 8.35 mg g(-1), while with MPB the maximum
was 17.06 mg g(-1). A Box-Behnken design was used to obtain the response
surface and identify the optimal operating region as well as the
variables with the most influence on Cr(III) removal efficiency. The
results showed that the Cr(III) adsorption is favored in the case of the
initial pH 4.8, initial Cr(III) concentration of 137.3 mg L-1,
liquid-to-solid ratio of 200. The temperature did not affect the
process. As main conclusion, this study demonstrated that this low cost
biosorbent has good potential to recover chromium from wastewaters, and
at the same time protect environment.
BibTeX:
@inproceedings{ISI:000445369600033,
  author = {Arim, A. L. and Cecilio, D. F. M. and Quina, M. J. and Gando-Ferreira, L. M.},
  editor = {Vilarinho, C and Castro, F and Lopes, MD},
  title = {Removal of Cr(III) from aqueous solutions by modified lignocellulosic waste},
  booktitle = {WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II},
  year = {2018},
  pages = {215-220},
  note = {4th International Conference on Wastes - Solutions, Treatments and Opportunities, Univ Porto, Fac Engn, Porto, PORTUGAL, SEP 25-26, 2017}
}
Rodrigues DP, Alves CI, Martins RC, Quina MJ, Klepacz-Smolka A, Coelho Pinheiro MN and Castro LM ({2018}), "Valorization of residues from fig processing industry by anaerobic digestion", In WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II. , pp. {221-226}.
Abstract: There is a growing interest in the economic benefits from the management
of seasonal fruit wastes by anaerobic digestion (AD) processes, instead
of landfilling the organic matter. The aim of the present study is to
investigate the valorization of a fig processing industry waste (FgW) by
AD. To the best of our knowledge, this is the first time this residue is
considered as a substrate. A batch reactor with an operating volume of
3.75 L, at 37 +/- 2 degrees C (mesophilic operation) and a substrate to
inoculum (S/I) ratio within the range 0.2 to 1.2 g VS/gVS0 were used.
The best specific methane production achieved at lab scale was 0.284
Nm(3) CH4/kg. The results reveal that FgW can be valorized by AD and the
biogas used as a source of energy in the small to medium enterprise,
where the waste has been produced.
BibTeX:
@inproceedings{ISI:000445369600034,
  author = {Rodrigues, D. P. and Alves, C. I. and Martins, R. C. and Quina, M. J. and Klepacz-Smolka, A. and Coelho Pinheiro, M. N. and Castro, L. M.},
  editor = {Vilarinho, C and Castro, F and Lopes, MD},
  title = {Valorization of residues from fig processing industry by anaerobic digestion},
  booktitle = {WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II},
  year = {2018},
  pages = {221-226},
  note = {4th International Conference on Wastes - Solutions, Treatments and Opportunities, Univ Porto, Fac Engn, Porto, PORTUGAL, SEP 25-26, 2017}
}
Dias RA, Martins RC, Castro LM and Quinta-Ferreira RM ({2018}), "Biosolids production and COD removal in activated sludge and moving bed biofilm reactors", In WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II. , pp. {271-276}.
Abstract: The present work aims to compare two types of biological treatment. The
Activated Sludge (AS) process and the Moving Bed Biofilm Reactor (MBBR).
The latter is an emerging technology that has been proving quite
effective in the removal of high organic strength wastewaters as well as
for having diminished operational technicalities. An experimental
arrangement was set up: One MBBR and one AS reactor fed continuously
with synthetical dairy wastewater. The organic load was regulated by
adjusting the milk ratio in the dilution, resulting in a chemical oxygen
demand ranging from an average of 582 mg/L to 2646 mg/L. The
experimental results obtained showed very high removal capabilities in
both treatments, although the MBBR had slightly better results. COD
removal efficiencies were, 92.6 and 95.2 for the AS, and the MBBR,
respectively. Concerning the quantification of excess sludge, the MBBR
produced roughly 50% of the amount produced in the AS reactor.
BibTeX:
@inproceedings{ISI:000445369600042,
  author = {Dias, Rui A. and Martins, Rui C. and Castro, Luis M. and Quinta-Ferreira, Rosa M.},
  editor = {Vilarinho, C and Castro, F and Lopes, MD},
  title = {Biosolids production and COD removal in activated sludge and moving bed biofilm reactors},
  booktitle = {WASTES - SOLUTIONS, TREATMENTS AND OPPORTUNITIES II},
  year = {2018},
  pages = {271-276},
  note = {4th International Conference on Wastes - Solutions, Treatments and Opportunities, Univ Porto, Fac Engn, Porto, PORTUGAL, SEP 25-26, 2017}
}
Granjo JFO and Rasteiro MG ({2018}), "LABVIRTUAL-A platform for the teaching of chemical engineering: The use of interactive videos", COMPUTER APPLICATIONS IN ENGINEERING EDUCATION., SEP, {2018}. Vol. {26}({5, SI}), pp. {1668-1676}.
Abstract: This article focus on the pedagogical tools in LABVIRTUAL (), a broad
scope virtual platform intended to support the learning at the
undergraduate level of Chemical Engineering courses, mainly in
Portuguese-speaking countries. The platform contains fundamentals, case
studies, simulators, virtual laboratories, and, recently, interactive
videos for the teaching of chemical processes. The significance and
impact of LABVIRTUAL are illustrated with an interactive video regarding
the characterization of nanoparticles by dynamic light scattering,
developed for long-distance learning and used in the discipline of
Technology of Disperse Systems. Furthermore, two questionnaires were
prepared to assess the students' response to the interactive video and
the use of LABVIRTUAL in general. The results show that the interactive
video is effective to prepare the laboratory work and guide the
students' self-regulated study, but needs to be complemented with other
pedagogical methods to enhance the learning outcomes. LABVIRTUAL is
generally viewed as a valuable learning tool by the students of
Separation Processes and Project Design, 3rd and 5th year courses,
respectively, of the Masters' degree in Chemical Engineering of the
University of Coimbra, due to the synergy of pedagogical tools that
complement well the face-to-face classroom lectures. This fact also
justifies the high number of monthly visits, including from companies
that use the platform as a life-long learning tool.
BibTeX:
@article{ISI:000445448000050,
  author = {Granjo, Jose F. O. and Rasteiro, Maria G.},
  title = {LABVIRTUAL-A platform for the teaching of chemical engineering: The use of interactive videos},
  journal = {COMPUTER APPLICATIONS IN ENGINEERING EDUCATION},
  year = {2018},
  volume = {26},
  number = {5, SI},
  pages = {1668-1676},
  doi = {{10.1002/cae.22007}}
}
Pereira JC, Pais AACC and Burrows HD ({2018}), "Analysis of raw EEM fluorescence spectra - ICA and PARAFAC capabilities", SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY., DEC 5, {2018}. Vol. {205}, pp. {320-334}.
Abstract: Excitation-Emission fluorescence spectroscopy is a versatile technique
and has been used to detect, characterize and quantify residual
Dissolved Organic Matter (DOM) in aquatic domains. PARAllel FACtor
Analysis (PARAFAC) has been extensively used in the analysis of
excitation-emission matrices (EEM), allowing for a better identification
and quantification of contributions resulting from spectral
decomposition.
In this work we have adapted Independent Component Analysis (ICA) in
order to make it suitable to the analysis of three-way EEM datasets, and
tested ICA and PARAFAC performances for the study of three available
datasets (Claus, Dorrit and drEEM). Semi-empirical simulation allowed us
to assess the impact of (a) sample size, (b) signal sources and (c)
composition dependencies, and the presence of (d) unspecific signal
contributions (e.g. light scattering) upon both algorithms.
PARAFAC and ICA have similar performances in processing ideal three-way
EEM datasets but, in the presence of non-trilinear responses, ICA leads
to a more realistic approach, yielding a better decomposition of
contributing sources and their identification and quantification. This
makes this algorithm more suitable for the analysis of real, raw EEM
data, without the need of preprocessing to remove any unspecific
contributions. (C) 2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000445713600038,
  author = {Pereira, Jorge Costa and Pais, Alberto A. C. C. and Burrows, Hugh D.},
  title = {Analysis of raw EEM fluorescence spectra - ICA and PARAFAC capabilities},
  journal = {SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY},
  year = {2018},
  volume = {205},
  pages = {320-334},
  doi = {{10.1016/j.saa.2018.07.025}}
}
Mamede AP, Vassalo AR, Cunha E, Goncalves D, Parker SF, Batista de Carvalho LAE and Marques MPM ({2018}), "Biomaterials from human bone - probing organic fraction removal by chemical and enzymatic methods", RSC ADVANCES. Vol. {8}({48}), pp. {27260-27267}.
Abstract: Two different deproteination and defatting processes of human bone were
investigated, by combined infrared and neutron techniques: a previously
reported hydrazine extraction and a newly developed multi-enzymatic
treatment. Complementary Fourier transform infrared total attenuated
reflectance and inelastic neutron scattering spectroscopies were
applied, allowing access to all vibrational modes of the samples. The
effectiveness of the different experimental protocols for removing the
organic constituents of bone (lipids and protein) was probed, as well as
their effect on bone's structural and crystallinity features. The
results thus gathered are expected to have an impact on
bioanthropological, archaeological and medical sciences, namely
regarding the development of novel biocompatible materials for
orthopaedic xenografts.
BibTeX:
@article{ISI:000445747800030,
  author = {Mamede, A. P. and Vassalo, A. R. and Cunha, E. and Goncalves, D. and Parker, S. F. and Batista de Carvalho, L. A. E. and Marques, M. P. M.},
  title = {Biomaterials from human bone - probing organic fraction removal by chemical and enzymatic methods},
  journal = {RSC ADVANCES},
  year = {2018},
  volume = {8},
  number = {48},
  pages = {27260-27267},
  doi = {{10.1039/c8ra05660a}}
}
Ghibaudo F, Gerbino E, Hugo AA, Simoes MG, Alves P, Costa BFO, Orto VCD, Gomez-Zavaglia A and Simoes PN ({2018}), "Development and characterization of iron-pectin beads as a novel system for iron delivery to intestinal cells", COLLOIDS AND SURFACES B-BIOINTERFACES., OCT 1, {2018}. Vol. {170}, pp. {538-543}.
Abstract: Iron deficiency is the most common nutritional deficit worldwide. The
goal of this work was to obtain iron-pectin beads by ionic gelation and
evaluate their physiological behavior to support their potential
application in the food industry. The beads were firstly analyzed by
scanning electronic microscopy, and then physical-chemically
characterized by performing swelling, thennogravimetric, porosimetry,
Mossbauer spectroscopy and X-ray fluorescence analyses, as well as by
determining the particle size. Then, physiological assays were carried
out by exposing the beads to simulated gastric and intestinal
environments, and determining the iron absorption and transepithelial
transport into Caco-2/TC7 cells.
Iron-pectin beads were spherical (diameter 1-2 mm), with high density
(1.29 g/mL) and porosity (93.28 at low pressure, indicating their
high permeability even when exposed to low pressure. Swelling in
simulated intestinal medium (pH 8) was higher than in simulated gastric
medium. The source of iron [FeSO4 (control) or iron-pectin beads] did
not have any significant effect on the mineral absorption. Regarding
transport, the iron added to the apical pole of Caco-2/TC7 monolayers
was recovered in the basal compartment, and this was proportional with
the exposure time. After 4 h of incubation, the transport of iron
arising from the beads was significantly higher than that of the iron
from the control (FeSO4). For this reason, iron-pectin beads appear as
an interesting system to overcome the low efficiency of iron transport,
being a potential strategy to enrich food products with iron, without
altering the sensory properties.
BibTeX:
@article{ISI:000445989400063,
  author = {Ghibaudo, F. and Gerbino, E. and Hugo, A. A. and Simoes, M. G. and Alves, P. and Costa, B. F. O. and Orto, V. Campo Dall' and Gomez-Zavaglia, A. and Simoes, P. N.},
  title = {Development and characterization of iron-pectin beads as a novel system for iron delivery to intestinal cells},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {170},
  pages = {538-543},
  doi = {{10.1016/j.colsurfb.2018.06.052}}
}
Costa D, Valente AJM, Queiroz JA and Sousa A ({2018}), "Finding the ideal polyethylenimine-plasmid DNA system for co-delivery of payloads in cancer therapy", COLLOIDS AND SURFACES B-BIOINTERFACES., OCT 1, {2018}. Vol. {170}, pp. {627-636}.
Abstract: Researchers still hold for the development of a safety and advanced
delivery system able of efficient therapeutic action. The co-delivery of
different payloads is part of this strategy and has already demonstrated
to be a valuable tool against the most severe diseases. In the pursuit
of an ``ideal'' drug/gene co-delivery vector for cancer therapy, we
present a complete comparison study of different morphology and
molecular weight polyethylenimine (PEI)/p53 encoding plasmid DNA (pDNA)
polyplexes. Besides pDNA, also methotrexate (MTX) has been loaded into
PEI/pDNA nanoparticles. The polyplexes have been characterized in terms
of morphology, size, surface charges, loading/encapsulation efficiencies
and toxicity. Although the nature of PEI can influence these properties,
they deeply vary with the polymer nitrogen to pDNA phosphate (N/P)
ratio. The transfection of HeLa cells mediated by PEI/pDNA/MTX vectors
leads to both the release of MTX and the p53 protein expression.
Modelling of MTX release kinetics brings valuable information concerning
drug delivery mechanism. Moreover, the success of transfection is
dependent on the nature of PEI and, mainly, on the N/P ratio used in the
formulation of polyplexes. This work represents a great contribution for
the design and development of innovative PEI based carriers for the most
challenging biomedical applications.
BibTeX:
@article{ISI:000445989400073,
  author = {Costa, Diana and Valente, Artur J. M. and Queiroz, Joao A. and Sousa, Angela},
  title = {Finding the ideal polyethylenimine-plasmid DNA system for co-delivery of payloads in cancer therapy},
  journal = {COLLOIDS AND SURFACES B-BIOINTERFACES},
  year = {2018},
  volume = {170},
  pages = {627-636},
  doi = {{10.1016/j.colsurfb.2018.06.063}}
}
Hu H, Zhang R, Sousa A, Long Y, Ying WB, Wang J and Zhu J ({2018}), "Bio-based poly(butylene 2,5-furandicarboxylate)-b-poly(ethylene glycol) copolymers with adjustable degradation rate and mechanical properties: Synthesis and echaracterization", EUROPEAN POLYMER JOURNAL., SEP, {2018}. Vol. {106}, pp. {42-52}.
Abstract: Bio-based poly(butylene furandicarboxylate)-b-poly(ethylene glycol)
copolymers are successfully synthesized through transesterification and
melt polycondensation. The resulted polymers are characterized in terms
of structural, thermal and mechanical properties. In addition, for the
first time relevant hydrolytic degradation studies for the copolymers
applications are systematically conducted in neutral and alkaline
conditions. The PEG weight fraction ranges from 10% to 60 as
determined by 1 H NMR. Isothermal crystallization tests show that the
copolymers own faster crystallization rate than that of PBF, with
melting temperature higher than 120 degrees C. Water contact angle and
water uptake characterizations show that the introduction of increasing
amounts of PEG improves the hydrophilic character of the copolymers.
Tensile tests clearly indicate that elongation at break drastically
increase with PEG content, up to 5 times compared to PBF. From the
Notched Izod impact tests, most samples are unbroken in the impact
testing, showing excellent impact toughness. It is surprising to find
that after water uptake, the PBF-PEGS still have acceptable mechanical
properties. The weight loss during hydrolytic degradation is significant
after 5 weeks for most of copolymers. With fast hydrolytic degradation
rate and good mechanical properties, these copolymers own potential
applications in areas like biomedical industry.
BibTeX:
@article{ISI:000445993400005,
  author = {Hu, Han and Zhang, Ruoyu and Sousa, Andreia and Long, Yu and Ying, Wu Bin and Wang, Jinggang and Zhu, Jin},
  title = {Bio-based poly(butylene 2,5-furandicarboxylate)-b-poly(ethylene glycol) copolymers with adjustable degradation rate and mechanical properties: Synthesis and echaracterization},
  journal = {EUROPEAN POLYMER JOURNAL},
  year = {2018},
  volume = {106},
  pages = {42-52},
  doi = {{10.1016/j.eurpolymj.2018.07.007}}
}
Rendall R and Reis MS ({2018}), "Which regression method to use? Making informed decisions in ``data-rich/knowledge poor'' scenarios - The Predictive Analytics Comparison framework (PAC)", CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS., OCT 15, {2018}. Vol. {181}, pp. {52-63}.
Abstract: In the big data and Manufacturing 4.0 era, there is a growing interest
in using advanced analytical platforms to develop predictive modeling
approaches that take advantage of the wealthy of data available.
Typically, practitioners have their own favorite methods to address the
modeling task, as a result of their technical background, past
experience or software available, among other possible reasons. However,
the importance of this task in the future justifies and requires more
informed decisions about the predictive solution to adopt. Therefore, a
wider variety of methods should be considered and assessed before taking
the final decision. Having passed through this process many times and in
different application scenarios (chemical industry, biofuels, drink and
food, shipping industry, etc.), the authors developed a software
framework that is able to speed up the selection process, while securing
a rigorous and robust assessment: the Predictive Analytics Comparison
framework (PAC). PAC is a systematic and robust framework for model
screening and development that was developed in Matlab, but its
implementation can be carried out on other software platforms. It
comprises four essential blocks: i) Analytics Domain; ii) Data Domain;
iii) Comparison Engine; iv) Results Report. PAC was developed for the
case of a single response variable, but can be extended to multiple
responses by considering each one separately. Some case studies will be
presented in this article in order to illustrate PAC's efficiency and
robustness for problem-specific methods screening, in the absence of
prior knowledge. For instance, the analysis of a real world dataset
reveals that, even when addressing the same predictive problem and using
the same response variable, the best modeling approach may not be the
one foreseen a priori and may not even be always the same when different
predictor sets are used. With an increasing frequency, situations like
these raise considerable challenges to practitioners, underlining the
importance of having a tool such as PAC to assist them in making more
informed decisions and to benefit from the availability of data in
Manufacturing 4.0 environments.
BibTeX:
@article{ISI:000446149900007,
  author = {Rendall, Ricardo and Reis, Marco S.},
  title = {Which regression method to use? Making informed decisions in ``data-rich/knowledge poor'' scenarios - The Predictive Analytics Comparison framework (PAC)},
  journal = {CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS},
  year = {2018},
  volume = {181},
  pages = {52-63},
  doi = {{10.1016/j.chemolab.2018.08.004}}
}
Reis MS and Kenett R ({2018}), "Assessing the Value of Information of Data-Centric Activities in the Chemical Processing Industry 4.0", AICHE JOURNAL., NOV, {2018}. Vol. {64}({11}), pp. {3868-3881}.
Abstract: The quality of information generated in data-driven empirical studies is
of central importance in Industry 4.0. However, despite the undeniable
and widely accepted importance, not sufficient attention has been
devoted to its rigorous assessment and analysis. Consequently, if
information quality cannot be measured, it also cannot be improved, and
therefore current efforts for extracting value from big data empirical
studies and data collectors are exposed to the risk of generating
limited findings and insights, leading to suboptimal solutions. In this
article, we describe and apply a framework for evaluating, analyzing and
improving the quality of information generated in empirical studies
called InfoQ, in the context of the Chemical Processing Industry (CPI).
This systematic framework can be used by anyone involved in data-driven
activities, irrespectively of the context and specific goals. The
application of InfoQ framework to several case studies is described in
detail, to illustrate its practical relevance. (C) 2018 American
Institute of Chemical Engineers
BibTeX:
@article{ISI:000446159600010,
  author = {Reis, Marco S. and Kenett, Ron},
  title = {Assessing the Value of Information of Data-Centric Activities in the Chemical Processing Industry 4.0},
  journal = {AICHE JOURNAL},
  year = {2018},
  volume = {64},
  number = {11},
  pages = {3868-3881},
  doi = {{10.1002/aic.16203}}
}
Rato TJ and Reis MS ({2018}), "Optimal Selection of Time Resolution for Batch Data Analysis. Part I: Predictive Modeling", AICHE JOURNAL., NOV, {2018}. Vol. {64}({11}), pp. {3923-3933}.
Abstract: Soft sensors based on multiway partial least squares (MW-PLS) are often
used to estimate, in useful time, the end quality of batch processes,
due to their ability to deal with high dimensional and noisy data.
However, PLS and its variants only bring parsimony to the variables'
mode. The time mode, which is the main source of complexity in MW-PLS,
remains unchanged. Parsimony on the time dimension can be achieved by
manipulating the variables' resolution or granularity. In this article,
we address the optimal selection of resolution for each individual batch
variable, as an additional degree of freedom for maximizing the
predictive performance of industrial soft sensors. The proposed
methodology will conduct, simultaneously, the optimal selection of (1)
variables, (2) resolutions, and (3) stages. At the end, a
multiresolution PLS model (MR-PLS) will be obtained, that optimally
predicts the batch-end quality within the class of all MW-PLS
approaches. (C) 2018 American Institute of Chemical Engineers
BibTeX:
@article{ISI:000446159600014,
  author = {Rato, Tiago J. and Reis, Marco S.},
  title = {Optimal Selection of Time Resolution for Batch Data Analysis. Part I: Predictive Modeling},
  journal = {AICHE JOURNAL},
  year = {2018},
  volume = {64},
  number = {11},
  pages = {3923-3933},
  doi = {{10.1002/aic.16361}}
}
Damas L, Carrilho RMB, Nunes SCC, Pais AACC, Kollar L, Pineiro M and Pereira MM ({2018}), "A novel Pd-catalysed sequential carbonylation/cyclization approach toward bis-N-heterocycles: rationalization by electronic structure calculations", ROYAL SOCIETY OPEN SCIENCE., SEP, {2018}. Vol. {5}({9})
Abstract: An unprecedented palladium-catalysed sequential
aminocarbonvlation/cyclization synthetic strategy, using carbon monoxide
and structurally different aliphatic diamines as N-nucleophiles, gives
access, in one pot, to a new family of indole-based N-heterocyclic
derivatives (hydropyrazinones, benzodiazepinones and hydroquinoxalines).
Optimization of the reaction conditions towards double carbonylation
(P-CO = 30 bar, T = 80 degrees C, iodoindole/diamine ratio = 1 :1.5,
toluene as solvent) allowed the target cyclic products, which are formed
in situ via intramolecular cyclization of the ketocarboxamide
intermediates, to be obtained through a nucleophilic
addition/elimination reaction with the pendant terminal amine groups.
The structure of the diamine nucleophile was revealed to affect the
reaction's selectivity, with the best yields for the cyclic products
being obtained in the presence of (1S,2S)-(+)-cyclohexane-1,2-diamine
(a) as the nucleophile, using either 5- or 7-iodoindole as the
substrate. The reaction's selectivity was rationalized based on
electronic structure calculations, which explain the effect of the
diamine structure on the predominant formation of the cyclic products.
BibTeX:
@article{ISI:000446259700059,
  author = {Damas, Liliana and Carrilho, Rui M. B. and Nunes, Sandra C. C. and Pais, Alberto A. C. C. and Kollar, Laszlo and Pineiro, Marta and Pereira, Mariette M.},
  title = {A novel Pd-catalysed sequential carbonylation/cyclization approach toward bis-N-heterocycles: rationalization by electronic structure calculations},
  journal = {ROYAL SOCIETY OPEN SCIENCE},
  year = {2018},
  volume = {5},
  number = {9},
  doi = {{10.1098/rsos.181140}}
}
Ochoa E, Torres D, Moreira R, Pinilla JL and Suelves I ({2018}), "Carbon nanofiber supported Mo2C catalysts for hydrodeoxygenation of guaiacol: The importance of the carburization process", APPLIED CATALYSIS B-ENVIRONMENTAL., DEC 30, {2018}. Vol. {239}, pp. {463-474}.
Abstract: Molybdenum carbide catalysts supported on carbon nanofibers
(beta-Mo2C/CNF) were synthetized employing different carburization
parameters: five temperatures (550-750 degrees C) and four heating rates
(1-10 degrees C/min) were tested. The carburization process of the Mo
precursor in the catalysts was studied by thermogravimetric analysis,
X-ray diffraction, X-ray photoelectron spectroscopy, N-2 physisorption,
inductively coupled plasma optical emission spectrometry and
transmission electron microscopy. The formation of the carbide phase was
confirmed by the presence of the oxycarbide and carbide phases which
were observed on the surface of all catalysts. Higher carburization
temperatures resulted in an increase of the carbide phase content and
crystal size at the expenses of the oxycarbide phase disappearance. High
carburization temperatures and low heating rates were needed in order to
obtain well-defined beta-Mo2C crystals over the catalysts, which
involved a substantial improvement of their catalytic activity in the
hydrodeoxygenation of guaiacol.
BibTeX:
@article{ISI:000446283800048,
  author = {Ochoa, E. and Torres, D. and Moreira, R. and Pinilla, J. L. and Suelves, I.},
  title = {Carbon nanofiber supported Mo2C catalysts for hydrodeoxygenation of guaiacol: The importance of the carburization process},
  journal = {APPLIED CATALYSIS B-ENVIRONMENTAL},
  year = {2018},
  volume = {239},
  pages = {463-474},
  doi = {{10.1016/j.apcatb.2018.08.043}}
}
Braga MEM, Quispe-Condori S, Rosa V PT and Meireles MAA ({2018}), "Mathematical modelling of turmeric compounds extraction using high pressurized solvents mixture", JOURNAL OF SUPERCRITICAL FLUIDS., OCT, {2018}. Vol. {140}, pp. {348-355}.
Abstract: Mathematical modelling was carried out in order to study the kinetics of
the sub- and supercritical fluid extraction from turmeric, using carbon
dioxide with either ethanol or isopropyl alcohol and their mixture (1:1
v/v) as co-solvents. The variables studied were pressure, solvent flow
rate, co-solvent percentage and bed height to bed diameter (H-B/D-B)
ratio. Using the previously obtained experimental data, four
mathematical models were evaluated in the present work to identify those
that accurately fit the overall extraction curves. The models of Goto
and Sovova were the ones that best correlated most of the experimental
overall extraction curves obtained for turmeric extraction, even when
using pressurized liquid solvent mixtures.
BibTeX:
@article{ISI:000446284200035,
  author = {Braga, Mara E. M. and Quispe-Condori, Socrates and Rosa, V, Paulo T. and Meireles, M. Angela A.},
  title = {Mathematical modelling of turmeric compounds extraction using high pressurized solvents mixture},
  journal = {JOURNAL OF SUPERCRITICAL FLUIDS},
  year = {2018},
  volume = {140},
  pages = {348-355},
  doi = {{10.1016/j.supflu.2018.07.014}}
}
Schaberle FA ({2018}), "Assessment of the actual light dose in photodynamic therapy", PHOTODIAGNOSIS AND PHOTODYNAMIC THERAPY., SEP, {2018}. Vol. {23}, pp. {75-77}.
Abstract: Photodynamic therapy (PDT) initiates with the absorption of light, which
depend on the spectral overlap between the light source emission and the
photosensitizer absorption, resulting in the number of photons absorbed,
the key parameter starting PDT processes. Most papers report light doses
regardless if the light is only partially absorbed or shifted relatively
to the absorption peak, misleading the actual light dose value and not
allowing quantitative comparisons between photosensitizers and light
sources. In this manuscript a method is presented to calculate the
actual light dose delivered by any light source for a given
photosensitizer. This method allows comparing light doses delivered for
any combination of light source (broad or narrow band or daylight) and
photosensitizer.
BibTeX:
@article{ISI:000446285400016,
  author = {Schaberle, Fabio A.},
  title = {Assessment of the actual light dose in photodynamic therapy},
  journal = {PHOTODIAGNOSIS AND PHOTODYNAMIC THERAPY},
  year = {2018},
  volume = {23},
  pages = {75-77},
  doi = {{10.1016/j.pdpdt.2018.06.009}}
}
Mamede AP, Vassalo AR, Piga G, Cunha E, Parker SF, Marques MPM, Batista de Carvalho LAE and Goncalves D ({2018}), "Potential of Bioapatite Hydroxyls for Research on Archeological Burned Bone", ANALYTICAL CHEMISTRY., OCT 2, {2018}. Vol. {90}({19}), pp. {11556-11563}.
Abstract: The estimation of the maximum temperature affecting skeletal remains was
previously attempted via infrared techniques. However, fossilization may
cause changes in the composition of bones that replicate those from
burned bones. We presently investigated the potential of three OH/P
indices (intensity ratios of characteristic infrared bands for OH and
phosphate groups, respectively) to identify bones burned at high
temperatures (>800 degrees C) and to discriminate between fossil and
burned archeological bones, using vibrational spectroscopy: combined
inelastic neutron scattering (INS) and FTIR-ATR The INS analyses were
performed on two unburned samples and 14 burned samples of human femur
and humerus. FTIR-ATR focused on three different samples: (i) modern
bones comprising 638 unburned and 623 experimentally burned (400-1000
degrees C) samples; (ii) archeological cremated human skeletal remains
from the Bronze and Iron Ages comprising 25 samples; and (iii) fossil
remains of the Reptilia class from the Middle Triassic to the Eocene.
The OH/P indices investigated were 630 cm(-1)/603 cm(-1), 3572
cm(-1)/603 cm(-1), and 3572 cm(-1)/1035 cm(-1). The OH signals became
visible in the spectra of recent and archeological bones burned between
600 and 700 degrees C. Although they have episodically been reported in
previous works, no such peaks were observed in our fossil samples thus
suggesting that this may be a somewhat rare event. While high
crystallinity index values should always correspond to clearly visible
hydroxyl signals in burned bone samples, this is not always the case in
fossils which may be used as a criterion to exclude burning as the agent
responsible for high crystallinity ratios.
BibTeX:
@article{ISI:000446542600054,
  author = {Mamede, Adriana P. and Vassalo, Ana R. and Piga, Giampaolo and Cunha, Eugenia and Parker, Stewart F. and Marques, M. Paula M. and Batista de Carvalho, Luis A. E. and Goncalves, David},
  title = {Potential of Bioapatite Hydroxyls for Research on Archeological Burned Bone},
  journal = {ANALYTICAL CHEMISTRY},
  year = {2018},
  volume = {90},
  number = {19},
  pages = {11556-11563},
  doi = {{10.1021/acs.analchem.8b02868}}
}
Reis MS ({2018}), "A Systematic Framework for Assessing the Quality of Information in Data-Driven Applications for the Industry 4.0", IFAC PAPERSONLINE. Vol. {51}({18}), pp. {43-48}.
Abstract: Managing and improving the quality of information generated in
data-driven empirical studies is of central importance for Industry 4.0.
A fundamental and necessary condition for conducting these activities is
to be able to measure the quality of information - ``If you can not
measure it, you can not improve it'' (Lord Kelvin). It is somewhat
surprising that, with so many efforts devoted to take the most out of
the available data resources, not much attention has been paid to this
key aspect. Therefore, in this article we described and apply a
framework, the InfoQ framework, for evaluating, analyzing and improving
the quality of information generated in the variety of data-driven
activities found in the Chemical Processing Industry (CPI). This
systematic framework can be used by anyone involved in conducting these
activities, irrespectively of the context and the specific goals to
achieve. For instance, it can either be used to provide a preliminary
assessment of the project risk, by analyzing the adequacy of the data
set and analysis methods to achieve the intended goal, as well as to
perform a SWOT analysis on an ongoing project, to improve it and
increase the quality of information generated, i.e., increasing its
InfoQ. The framework is applied to a real world case study in order to
illustrate its implementation, utility and relevance. The author
recommend its routine adoption, as part of the Definition stage in any
data-driven task, such as in Lean Six Sigma projects, exploratory
studies, on-line and off-line process monitoring, predictive modelling
and diagnostic & troubleshooting activities. (C) 2018, IFAC
(International Federation of Automatic Control) Hosting by Elsevier Ltd.
All rights reserved.
BibTeX:
@article{ISI:000446604800009,
  author = {Reis, Marco S.},
  title = {A Systematic Framework for Assessing the Quality of Information in Data-Driven Applications for the Industry 4.0},
  journal = {IFAC PAPERSONLINE},
  year = {2018},
  volume = {51},
  number = {18},
  pages = {43-48},
  note = {10th IFAC Symposium on Advanced Control of Chemical Processes (ADCHEM), Shenyang, PEOPLES R CHINA, JUL 25-27, 2018},
  doi = {{10.1016/j.ifacol.2018.09.244}}
}
Reis MS and Rato TJ ({2018}), "Multiresolution Analytics for Large Scale Industrial Processes", IFAC PAPERSONLINE. Vol. {51}({18}), pp. {464-469}.
Abstract: Data collected from Industry 4.0 scenarios present a variety of data
structures, reflecting the evolution of industrial processes,
measurement systems and IT infrastructures (''variety'' is actually
one of the 4 V's of Big Data, meaning that its existence is widely
recognized). Data analytics platforms must adapt to this context and
keep the pace of its evolution, in order to continue providing effective
solutions to practitioners for dealing with the large data resources now
available. In this context, one prevalent feature of industrial data has
been largely overlooked: their multiresolution nature. The
multiresolution nature of data is directly connected to their
granularity in the time domain, an aspect that induces inner
dependencies that current frameworks cannot address in a consistent and
rigorous way. Furthermore, multiresolution has been often mistaken as a
simple multirate scenario, where in fact the meaning of the observations
is completely different. In this paper, we highlight such differences
and discuss current multiresolution frameworks for effectively handling
industrial data sets. (C) 2018, IFAC (International Federation of
Automatic Control) Hosting by Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000446604800080,
  author = {Reis, Marco S. and Rato, Tiago J.},
  title = {Multiresolution Analytics for Large Scale Industrial Processes},
  journal = {IFAC PAPERSONLINE},
  year = {2018},
  volume = {51},
  number = {18},
  pages = {464-469},
  note = {10th IFAC Symposium on Advanced Control of Chemical Processes (ADCHEM), Shenyang, PEOPLES R CHINA, JUL 25-27, 2018},
  doi = {{10.1016/j.ifacol.2018.09.381}}
}
Hamdan IMN, Tekko IA, Matchett KB, Arnaut LG, Silva CS, McCarthy HO and Donnelly RE ({2018}), "Intradermal Delivery of a Near-Infrared Photosensitizer Using Dissolving Microneedle Arrays", JOURNAL OF PHARMACEUTICAL SCIENCES., SEP, {2018}. Vol. {107}({9}), pp. {2439-2450}.
Abstract: Nodular basal cell carcinoma is a deep skin lesion and one of the most
common cancers. Conventional photodynamic therapy is limited to
treatment of superficial skin lesions. The parenteral administration of
near-IR preformed photosensitizers suffers from poor selectivity and may
result in prolonged skin photosensitivity. Microneedles (MNs) can
provide localized drug delivery to skin lesions. Intradermal delivery of
the preformed near-IR photosensitizer;
5,10,15,20-tetrakis(2,6-difluoro-3-N-methyl-sulfamoylphenyl
bacteriochlorin (Redaporfin (TM)) using dissolving MN was successful in
vitro and in vivo. MN demonstrated complete dissolution 30 min after
skin application and showed sufficient mechanical strength to penetrate
the skin to a depth of 450 mm. In vitro deposition studies illustrated
that the drug was delivered and detected down to 5 mm in skin. In vivo
biodistribution studies in athymic nude mice Crl: NU(NCr)-Foxn1(nu)
showed both fast initial release and localized drug delivery. The
MN-treated mice showed a progressive decrease in the fluorescence
intensity at the application site over the 7-day experiment period, with
the highest and lowest fluorescence intensities measured being 9.2 x
10(10) +/- 2.5 x 10(10) and 3.8 x 10(9) +/- 1.6 x 10(9) p/s,
respectively. By day 7, there was some migration of fluorescence away
from the site of initial MN application. However, the majority of the
body surfaces showed fluorescence levels that were comparable to those
seen in the negative control group. This work suggests utility for
polymeric MN arrays in minimally invasive intradermal delivery to
enhance photodynamic therapy of deep skin lesions. (c) 2018 American
Pharmacists Association (R). Published by Elsevier Inc. All rights
reserved.
BibTeX:
@article{ISI:000446613000019,
  author = {Hamdan, Iman M. N. and Tekko, Ismaiel A. and Matchett, Kyle B. and Arnaut, Luis G. and Silva, Claudia S. and McCarthy, Helen O. and Donnelly, Ryan E.},
  title = {Intradermal Delivery of a Near-Infrared Photosensitizer Using Dissolving Microneedle Arrays},
  journal = {JOURNAL OF PHARMACEUTICAL SCIENCES},
  year = {2018},
  volume = {107},
  number = {9},
  pages = {2439-2450},
  doi = {{10.1016/j.xphs.2018.05.017}}
}
Lopes DV, Kovalevsky AV, Quina MJ and Frade JR ({2018}), "Processing of highly-porous cellular iron oxide-based ceramics by emulsification of ceramic suspensions", CERAMICS INTERNATIONAL., NOV, {2018}. Vol. {44}({16}), pp. {20354-20360}.
Abstract: Iron oxides are attractive for a variety of applications, since they
offer unique physical and chemical properties, while being abundant and
environmentally friendly. Some of those potential applications,
including electrochemical and catalytic systems, require ceramics with
designed porosity and well-developed percolation networks. In the
present work, representative Al- and Mg-substituted hematite and
magnetite- based cellular ceramics were processed by emulsification of
mixed oxide suspensions. Reactive firing conditions were adjusted to
attain a reasonable compromise between designed porosity, percolation
and phase composition. The impact of firing conditions on the cellular
ceramics microstructure, porosity, phase content and interconnectivity
of the cells was studied and discussed. Thus, the applicability of the
proposed emulsification of ceramic suspensions method was demonstrated
for iron oxide-based ceramics.
BibTeX:
@article{ISI:000447101500167,
  author = {Lopes, Daniela V. and Kovalevsky, Andrei V. and Quina, Margarida J. and Frade, Jorge R.},
  title = {Processing of highly-porous cellular iron oxide-based ceramics by emulsification of ceramic suspensions},
  journal = {CERAMICS INTERNATIONAL},
  year = {2018},
  volume = {44},
  number = {16},
  pages = {20354-20360},
  doi = {{10.1016/j.ceramint.2018.08.024}}
}
Nunes CM, Gudmundsdottir AD and Fausto R ({2018}), "Preface ``Structure, Spectroscopy and Chemistry of Reactive Intermediates''", JOURNAL OF MOLECULAR STRUCTURE., NOV 15, {2018}. Vol. {1172}({SI}), pp. {1-2}.
BibTeX:
@article{ISI:000447107000001,
  author = {Nunes, Claudio M. and Gudmundsdottir, Anna D. and Fausto, Rui},
  title = {Preface ``Structure, Spectroscopy and Chemistry of Reactive Intermediates''},
  journal = {JOURNAL OF MOLECULAR STRUCTURE},
  year = {2018},
  volume = {1172},
  number = {SI},
  pages = {1-2},
  doi = {{10.1016/j.molstruc.2018.06.027}}
}
Nunes CM, Pinto SMV, Reva I, Rosado MTS and Fausto R ({2018}), "Photochemistry of matrix-isolated 3-chloro-1,2-benzisoxazole: Generation and characterization of 2-cyanophenoxyl radical and other reactive intermediates", JOURNAL OF MOLECULAR STRUCTURE., NOV 15, {2018}. Vol. {1172}({SI}), pp. {33-41}.
Abstract: Photochemistry of 3-chloro-1,2-benzisoxazole 1 in N-2 and Ar matrices at
10 K leads to N-chloro-ketenimine 3 and 2-cyanophenyl-hypochlorite 4.
The reaction kinetics and the observed photoisomerization of 3 to 4
indicate that ketenimine 3, possibly formed via an elusive vinylnitrene
VN, is an intermediate in the formation of hypochlorite 4. A new pathway
involving the formation of 2-cyanophenoxyl radical 5, which was captured
only in Ar matrix, was also observed. Radical 5 is possibly formed via
photo detachment of CI atom from I (or VN) and might explain the
formation of 3-chloro-6-oxocyclohexa-1,4-dienecarbonitrile 2 in N2 and
Ar matrices. All the species were characterized by IR spectroscopy and
theoretical calculations. The computed geometric and electronic
structure of radical 5 is discussed. Overall, the results provided
further insight into the mechanism of the photochemistry of
1,2-benzisoxazoles and allowed characterization of new interesting
reactive intermediates. (C) 2017 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000447107000006,
  author = {Nunes, Claudio M. and Pinto, Sandra M. V. and Reva, Igor and Rosado, Mario T. S. and Fausto, Rui},
  title = {Photochemistry of matrix-isolated 3-chloro-1,2-benzisoxazole: Generation and characterization of 2-cyanophenoxyl radical and other reactive intermediates},
  journal = {JOURNAL OF MOLECULAR STRUCTURE},
  year = {2018},
  volume = {1172},
  number = {SI},
  pages = {33-41},
  doi = {{10.1016/j.molstruc.2017.11.009}}
}
Bras EM and Fausto R ({2018}), "An insight into methimazole phototautomerism: Central role of the thiyl radical and effect of benzo substitution", JOURNAL OF MOLECULAR STRUCTURE., NOV 15, {2018}. Vol. {1172}({SI}), pp. {42-54}.
Abstract: The thione/thiol tautomerism in methimazole (1-methyl-2-thioimidazole;
MTI) and 1-methyl-2-thiobenzimidazole (MTBI) has been investigated by
matrix isolation infrared spectroscopy and quantum chemical calculations
performed at the DFT(B3LYP)/6-311++G(d,p) level. The two compounds were
shown to pass to the gas phase from the crystalline state, where they
exist in the thione form, upon sublimation, without tautomerizing. The
thione form of the compounds could then be isolated in the cryogenic
matrices and vibrationally characterized. Narrowband UV-irradiation of
the thione forms at 261 or 307 nm, for MTI and MTBI, respectively,
allowed their conversion into the corresponding thiol forms, which were
observed experimentally for the first time and could then be also
characterized vibrationally in details. MTBI thiol could subsequently be
converted back to the thione form upon irradiation at 246 nm, while the
thiol -> thione tautomerization could not be induced for MTI. The
experimental results were rationalized in terms of the Photolnduced
Detachment Association (PIDA) mechanism and taking into account both the
structures of the thiyl radicals resulting from the photo detachment
process and the effects due to the benzo-substituent. In the case of
MTI, besides the photoinduced thione -> thiol tautomerization,
photofragmentation was observed, through imidazole ring disassembling,
yielding N-vinylidenemethanamine (NVM). On the whole, this study aims to
further understanding on thione/thiol tautomerism and photochemistry of
thiones and thiols. (C) 2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000447107000007,
  author = {Bras, Elisa M. and Fausto, Rui},
  title = {An insight into methimazole phototautomerism: Central role of the thiyl radical and effect of benzo substitution},
  journal = {JOURNAL OF MOLECULAR STRUCTURE},
  year = {2018},
  volume = {1172},
  number = {SI},
  pages = {42-54},
  doi = {{10.1016/j.molstruc.2018.02.013}}
}
Matos P, Figueirinha A, Paranhos A, Nunes F, Cruz P, Geraldes CFGC, Cruz MT and Batista MT ({2018}), "Bioactivity of Acanthus mollis - Contribution of benzoxazinoids and phenylpropanoids", JOURNAL OF ETHNOPHARMACOLOGY., DEC 5, {2018}. Vol. {227}, pp. {198-205}.
Abstract: Ethnopharmacological relevance: Acanthus mollis is a plant native to the
Mediterranean region, traditionally used as diuretic, anti-inflammatory
and soothing of the mucous membranes of the digestive and urinary tract
and externally as healing of wounds and burns, also demonstrating
analgesic and anti-inflammatory activities. However, studies focused on
its phytochemical composition as well as scientific proof of Acanthus
mollis efficacy are scarce.
Aim of the study: The proposed work aims to perform a phytochemical
characterization and evaluation of the therapeutic potential of Acanthus
mollis, based on biological properties that support its traditional
uses. Material and methods: In this study, an 96% ethanol extract from
Acanthus mollis leaves was obtained and its phytochemical composition
evaluated using High Performance Liquid Chromatography with Photodiode
Array Detector coupled to Electrospray Ionization Mass Spectrometry
(HPLC-PDA-ESI/MSn). The chemical structure of the compound isolated was
elucidated using (1H) and C-13 Nuclear Magnetic Resonance (NMR),
H-1-correlation spectroscopy (H-1 COSY), heteronuclear single quantum
correlation (HSQC) and heteronuclear multiple-bond correlation (HMBC).
The quantification of the constituents was performed using two external
standards (2,4-dihydroxy-1,4-benzoxazin-3-one and verbascoside). The
antioxidant activity was determined by the 2,2-diphenyl-1-pycrylhydrazyl
(DPPH) assay. Anti-inflammatory activity was determined measuring the
inhibition of nitric oxide production by RAW 264.7 macrophages
stimulated with the TLR4 agonist lipopolysaccharide (LPS) and through
lipoxygenase (LOX) inhibition assay. The cytotoxicity was screened on
two lines (RAW 264.7 and HaCaT) using the resazurin assay.
Results: Compounds such as verbascoside and its derivatives, as well as
benzoxazinoids were found as the main constituents. A percentage of
5.58% was verified for the 2,4-dihydroxy-1,4-benzoxazin-3-one (DIBOA)
derivatives. DIBOA was the main compound of the extract. Significant
concentrations were also found for phenylpropanoids, which constitute
about 4.39% of the total compounds identified. This extract showed
antioxidant capacity against DPPH (IC50 = 40.00 +/- 1.59 mu g/mL) and
superoxide anion (IC50 = 29.42 +/- 1.99 mu g/mL). It also evidenced
anti-inflammatory potential in RAW 264.7 macrophages, presenting
capacity for nitric oxide reduction (IC50 = 28.01 mu g/mL). Moreover, in
vitro studies have shown that this extract was able to inhibit the
lipoxygenase, with an IC50 of 104.39 +/- 4.95 mu g/mL. Importantly, all
effective concentrations were devoid of cytotoxicity in keratinocytes,
thus highlighting the safety of the extract for the treatment of skin
inflammatory related diseases. Concerning macrophages it was also
possible to disclose concentrations showing anti-inflammatory activity
and without cytotoxicity (up to 30 mu g/mL).
The benzoxazinoid DIBOA demonstrated a considerable anti-inflammatory
activity suggesting its important contribution to this activity.
Conclusions: These results corroborate the anti-inflammatory properties
traditionally attributed to this plant. Among the compounds identified
in this study, benzoxazinoids exhibited a significant anti-inflammatory
activity that was never previously described. Ethanol seems to be a good
option for the extraction of these bioactive compounds, since relevant
antioxidant/anti-radical and anti-inflammatory activities were found for
this extract.
BibTeX:
@article{ISI:000447476700021,
  author = {Matos, P. and Figueirinha, A. and Paranhos, A. and Nunes, F. and Cruz, P. and Geraldes, C. F. G. C. and Cruz, M. T. and Batista, M. T.},
  title = {Bioactivity of Acanthus mollis - Contribution of benzoxazinoids and phenylpropanoids},
  journal = {JOURNAL OF ETHNOPHARMACOLOGY},
  year = {2018},
  volume = {227},
  pages = {198-205},
  doi = {{10.1016/j.jep.2018.09.013}}
}
Pires ALR, Motta LdA, Dias AMA, de Sousa HC, Moraes AM and Braga MEM ({2018}), "Towards wound dressings with improved properties: Effects of poly (dimethylsiloxane) on chitosan-alginate films loaded with thymol and beta-carotene", MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS., DEC 1, {2018}. Vol. {93}, pp. {595-605}.
Abstract: This study aimed to evaluate the effect of poly(dimethylsiloxane) on the
mechanical properties of chitosan-alginate (CA) polyelectrolyte
complexes (PECs) with potential application as wound dressing
biomaterials. For that purpose, different amounts of
poly(dimethylsiloxane) were incorporated during the formulation of the
PECs. Results showed that the highest tensile strength was observed when
using 0.1 g of poly(dimethylsiloxane) per gram of PEC (CAS10). This
formulation was also non-hemolytic, capable of inducing thrombus
formation to potentially reduce bleeding, and additionally presented
high stability when exposed to physiological fluids and/or conditions
simulating patient bathing. To improve its wound healing capacity, this
formulation was loaded with thymol and beta-carotene (anesthetic,
anti-inflammatory and antioxidant compounds) by the supercritical carbon
dioxide impregnation/deposition (SSI/D) method at 250 bar and 45 degrees
C for 14 h and at two depressurization rates (5 and 10 bar/min). The
PECs were also loaded by conventional impregnation in solution for
comparison purposes. Higher bioactive loadings, of 1.8 +/- 0.2 and 1.3
+/- 0.03 mu g per milligram of PEC for thymol and beta-carotene,
respectively, were observed when using SSI/D and a higher
depressurization rate (10 bar/min). These values do not correspond to
the maximum loaded amount of each bioactive, which were strongly
retained in the PEC structure due to favorable bioactive-polymer
interactions, originating matrices that should present a more sustained
release during in vivo applications.
BibTeX:
@article{ISI:000447569400056,
  author = {Pires, Ana Luiza R. and Motta, Liana de Azevedo and Dias, Ana M. A. and de Sousa, Herminio C. and Moraes, Angela M. and Braga, Mara E. M.},
  title = {Towards wound dressings with improved properties: Effects of poly (dimethylsiloxane) on chitosan-alginate films loaded with thymol and beta-carotene},
  journal = {MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS},
  year = {2018},
  volume = {93},
  pages = {595-605},
  doi = {{10.1016/j.msec.2018.08.005}}
}
Varandas A ({2018}), "Extrapolations in electronic structure and dynamics with global potentials for small carbon clusters at the focal point", ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY., AUG 19, {2018}. Vol. {256}
BibTeX:
@article{ISI:000447609103476,
  author = {Varandas, Antonio},
  title = {Extrapolations in electronic structure and dynamics with global potentials for small carbon clusters at the focal point},
  journal = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
  year = {2018},
  volume = {256},
  note = {256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Boston, MA, AUG 19-23, 2018}
}
Nazir SM, Morgado JF, v Bolland O, Quinta-Ferreira R and Amini S ({2018}), "Techno-economic assessment of chemical looping reforming of natural gas for hydrogen production and power generation with integrated CO2 capture", INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL., NOV, {2018}. Vol. {78}, pp. {7-20}.
Abstract: The current study presents the techno-economic analysis of the CLR-CC
process. The CLR-CC process comprises of chemical looping reforming
(CLR) of Natural Gas, water gas shift, CO2 capture and compression, and
combined cycle power plant. A 1-D phenomenological model was developed
using MATLAB and is used to study the performance of CLR, whereas the
remaining part of the process was analysed using commercial software
tools like Aspen and Thermoflow. The effect of design conditions in CLR,
mainly the air flowrate to the oxidation reactor, oxidation reactor
outlet temperature and the steam flowrate to the fuel reactor of CLR, on
the overall techno-economic performance of the CLR-CC process is
reported. The CH4 conversion in CLR, net electrical efficiency, CO2
avoidance rate and the Levelised Cost of Electricity (LCOE) have been
identified as technoeconomic performance indicators. For the sensitivity
study carried out in this study through 12 cases, the net electrical
efficiency of the CLR-CC process varies between 40.0 and 43.4 whereas
the LCOE varies between 75.3 and 144.8 $/MWh, which is highly dependent
on the fuel cost and process contingency rates.
BibTeX:
@article{ISI:000447919600002,
  author = {Nazir, Shareq Mohd and Morgado, Joana Francisco and v Bolland, Ola and Quinta-Ferreira, Rosa and Amini, Shahriar},
  title = {Techno-economic assessment of chemical looping reforming of natural gas for hydrogen production and power generation with integrated CO2 capture},
  journal = {INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL},
  year = {2018},
  volume = {78},
  pages = {7-20},
  doi = {{10.1016/j.ijggc.2018.07.022}}
}
Chiorcea-Paquim A-M, Enache TA and Oliveira-Brett AM ({2018}), "Electrochemistry of Alzheimer Disease Amyloid Beta Peptides", CURRENT MEDICINAL CHEMISTRY. Vol. {25}({33}), pp. {4066-4083}.
Abstract: Alzheimer's disease (AD) is a widespread form of dementia that is
estimated to affect 44.4 million people worldwide. AD pathology is
closely related to the accumulation of amyloid beta (A beta) peptides in
fibrils and plagues, the small oligomeric intermediate species formed
during the A beta peptides aggregation presenting the highest
neurotoxicity.
This review discusses the recent advances on the A beta peptides
electrochemical characterization. The A beta peptides oxidation at a
glassy carbon electrode occurs in one or two steps, depending on the
amino acid sequence, length and content. The first electron transfer
reaction corresponds to the tyrosine Tyr(10) amino acid residue
oxidation, and the second to all three histidine (His(6), His(13) and
His(14)) and one methionine (Met(35)) amino acid residues. The A beta
peptides aggregation and amyloid fibril formation are electrochemically
detected via the electroactive amino acids oxidation peak currents
decrease that occurs in a time dependent manner. The A beta peptides
redox behaviour is correlated with changes in the adsorption morphology
from initially random coiled structures, corresponding to the A beta
peptide monomers in random coil or in alpha-helix conformations, to
aggregates, protofibrils and two types of fibrils, corresponding to the
A beta peptides in a beta-sheet configuration, observed by atomic force
microscopy. Electrochemical studies of A beta peptides aggregation,
mediated by the interaction with metal ions, particularly zinc, copper
and iron, and different methodologies concerning the detection of A beta
peptide biomarkers of AD in biological fluids, using electrochemical
biosensors, are also discussed.
BibTeX:
@article{ISI:000448120700009,
  author = {Chiorcea-Paquim, Ana-Maria and Enache, Teodor Adrian and Oliveira-Brett, Ana Maria},
  title = {Electrochemistry of Alzheimer Disease Amyloid Beta Peptides},
  journal = {CURRENT MEDICINAL CHEMISTRY},
  year = {2018},
  volume = {25},
  number = {33},
  pages = {4066-4083},
  doi = {{10.2174/0929867325666180214112536}}
}
Zhou H, Mondragon L, Xie W, Mauseth B, Leduc M, Sauvat A, Gomes-da-Silva LC, Forveille S, Iribarren K, Souquere S, Bezu L, Liu P, Zhao L, Zitvogel L, Sveinbjornsson B, Eksteen JJ, Rekdal O, Kepp O and Kroemer G ({2018}), "Oncolysis with DTT-205 and DTT-304 generates immunological memory in cured animals", CELL DEATH & DISEASE., OCT 23, {2018}. Vol. {9}
Abstract: Oncolytic peptides and peptidomimetics are being optimized for the
treatment of cancer by selecting agents with high cytotoxic potential to
kill a maximum of tumor cells as well as the capacity to trigger
anticancer immune responses and hence to achieve long-term effects
beyond therapeutic discontinuation. Here, we report on the
characterization of two novel oncolytic peptides, DTT-205 and DTT-304
that both selectively enrich in the lysosomal compartment of cancer
cells yet differ to some extent in their cytotoxic mode of action. While
DTT-304 can trigger the aggregation of RIP3 in ripoptosomes, coupled to
the phosphorylation of MLKL by RIP3, DTT-205 fails to activate RIP3.
Accordingly, knockout of either RIP3 or MLKL caused partial resistance
against cell killing by DTT-304 but not DTT-205. In contrast, both
agents shared common features in other aspects of pro-death signaling in
the sense that their cytotoxic effects were strongly inhibited by both
serum and antioxidants, partially reduced by lysosomal inhibition with
bafilomycin Al or double knockout of Bax and Bak, yet totally refractory
to caspase inhibition. Both DTT-304 and DTT-205 caused the exposure of
calreticulin at the cell surface, as well as the release of HMGB1 from
the cells. Mice bearing established subcutaneous cancers could be cured
by local injection of DTT-205 or DTT-304, and this effect depended on T
lymphocytes, as it led to the establishment of a long-term memory
response against tumor-associated antigens. Thus, mice that had been
cured from cancer by the administration of DTT compounds were refractory
against rechallenge with the same cancer type several months after the
disappearance of the primary lesion. In summary, DTT-205 and DTT-304
both have the capacity to induce immunotherapeutic oncolysis.
BibTeX:
@article{ISI:000448194000001,
  author = {Zhou, Heng and Mondragon, Laura and Xie, Wei and Mauseth, Brynjar and Leduc, Marion and Sauvat, Allan and Gomes-da-Silva, Ligia C. and Forveille, Sabrina and Iribarren, Kristina and Souquere, Sylvie and Bezu, Lucillia and Liu, Peng and Zhao, Liwei and Zitvogel, Laurence and Sveinbjornsson, Baldur and Eksteen, J. Johannes and Rekdal, Oystein and Kepp, Oliver and Kroemer, Guido},
  title = {Oncolysis with DTT-205 and DTT-304 generates immunological memory in cured animals},
  journal = {CELL DEATH & DISEASE},
  year = {2018},
  volume = {9},
  doi = {{10.1038/s41419-018-1127-3}}
}
Foszpanczyk M, Bednarczyk K, Drozdek E, Martins RC, Ledakowicz S and Gmurek M ({2018}), "Comparison of Photocatalytic and Photosensitized Oxidation of Paraben Aqueous Solutions Under Sunlight", WATER AIR AND SOIL POLLUTION., NOV, {2018}. Vol. {229}({11})
Abstract: It is well-established that aquatic wildlife is exposed to natural and
synthetic endocrine disrupting compounds which are able to interfere
with the hormonal system. Although advanced oxidation processes (AOPs)
have shown to be effective, their application is limited by a relatively
high operational cost. In order to reduce the cost of energy consumed in
the AOPs, widely available solar energy instead of UV light may be
applied either as photocatalytic oxidation or as photosensitized
oxidation. The main goal of the present study was to investigate the
sunlight photodegradation of paraben mixture. Two processes, namely the
photocatalytic oxidation with modified TiO2 nanoparticles and
photosensitized oxidation with photosensitive chitosan beads, were
applied. The oxidants were identified as singlet oxygen and hydroxyl
radicals for photosensitized and photocatalytic oxidation, respectively.
The toxicity, as well as ability to water disinfection of both processes
under natural sunlight, has been investigated. Application of sunlight
for the processes led to degradation of parabens. The efficiency of both
processes was comparable. Despite the fact that singlet oxygen is weaker
oxidant than hydroxyl radicals, the photosensitized oxidation seems to
be more promising for wastewater purification, due to the possibility of
chitosan bead reuse and more effective water disinfection.
BibTeX:
@article{ISI:000448508700021,
  author = {Foszpanczyk, M. and Bednarczyk, K. and Drozdek, E. and Martins, R. C. and Ledakowicz, S. and Gmurek, M.},
  title = {Comparison of Photocatalytic and Photosensitized Oxidation of Paraben Aqueous Solutions Under Sunlight},
  journal = {WATER AIR AND SOIL POLLUTION},
  year = {2018},
  volume = {229},
  number = {11},
  doi = {{10.1007/s11270-018-3991-y}}
}
Tome VA, Calvete MJF, Vinagreiro CS, Aroso RT and Pereira MM ({2018}), "A New Tool in the Quest for Biocompatible Phthalocyanines: Palladium Catalyzed Aminocarbonylation for Amide Substituted Phthalonitriles and Illustrative Phthalocyanines Thereof", CATALYSTS., OCT, {2018}. Vol. {8}({10})
Abstract: The amide peptide bond type linkage is one of the most natural
conjugations available, present in many biological synthons and
pharmaceutical drugs. Hence, aiming the direct conjugation of
potentially biologically active compounds to phthalocyanines, herein we
disclose a new strategy for direct modulation of phthalonitriles,
inspired by an attractive synthetic strategy for the preparation of
carboxamides based on palladium-catalyzed aminocarbonylation of aryl
halides in the presence of carbon monoxide (CO) which, to our knowledge,
has never been used to prepare amide-substituted phthalonitriles, the
natural precursors for the synthesis of phthalocyanines. Some examples
of phthalocyanines prepared thereof are also reported, along with their
full spectroscopic characterization and photophysical properties initial
assessment.
BibTeX:
@article{ISI:000448543300076,
  author = {Tome, Vanessa A. and Calvete, Mario J. F. and Vinagreiro, Carolina S. and Aroso, Rafael T. and Pereira, Mariette M.},
  title = {A New Tool in the Quest for Biocompatible Phthalocyanines: Palladium Catalyzed Aminocarbonylation for Amide Substituted Phthalonitriles and Illustrative Phthalocyanines Thereof},
  journal = {CATALYSTS},
  year = {2018},
  volume = {8},
  number = {10},
  doi = {{10.3390/catal8100480}}
}
Marques MPM, Mamede AP, Vassalo AR, Makhoul C, Cunha E, Goncalves D, Parker SF and Batista de Carvalho LAE ({2018}), "Heat-induced Bone Diagenesis Probed by Vibrational Spectroscopy", SCIENTIFIC REPORTS., OCT 29, {2018}. Vol. {8}
Abstract: Complementary vibrational spectroscopic techniques - infrared, Raman and
inelastic neutron scattering (INS) -were applied to the study of human
bone burned under controlled conditions (400 to 1000 degrees C). This is
an innovative way of tackling bone diagenesis upon burning, aiming at a
quantitative evaluation of heat-induced dimensional changes allowing a
reliable estimation of pre-burning skeletal dimensions. INS results
allowed the concomitant observation of the hydroxyl libration
(OHlibration): hydroxyl stretching (nu(OH)) and (OHlibration +nu(OH))
combination modes, leading to an unambiguous assignment of these INS
features to bioapatite and confirming hydroxylation of bone's inorganic
matrix. The OHlib, nu(OH) and nu(4)(PO43-) bands were identified as
spectral biomarkers, which displayed clear quantitative relationships
with temperature revealing heat-induced changes in bone's H-bonding
pattern during the burning process. These results will enable the
routine use of FTIR-ATR (Fourier Transform Infrared-Attenuated Total
Reflectance) for the analysis of burned skeletal remains, which will be
of the utmost significance in forensic, bioanthropological and
archaeological contexts.
BibTeX:
@article{ISI:000448589200011,
  author = {Marques, M. P. M. and Mamede, A. P. and Vassalo, A. R. and Makhoul, C. and Cunha, E. and Goncalves, D. and Parker, S. F. and Batista de Carvalho, L. A. E.},
  title = {Heat-induced Bone Diagenesis Probed by Vibrational Spectroscopy},
  journal = {SCIENTIFIC REPORTS},
  year = {2018},
  volume = {8},
  doi = {{10.1038/s41598-018-34376-w}}
}
Yang W-T, Blue J, Roussy A, Reis M and Pinaton J ({2018}), "Advanced Run-to-Run Controller in Semiconductor Manufacturing with Real-time Equipment Condition APC: Advanced Process Control; AM: Advanced Metrology", In 2018 29TH ANNUAL SEMI ADVANCED SEMICONDUCTOR MANUFACTURING CONFERENCE (ASMC). , pp. {346-352}.
Abstract: Run-to-Run (R2R) control has become a common process regulating approach
in the semiconductor industry. Conventionally, key process parameters
are regulated with respect to the measured metrology data. However,
wafer quality can be affected by complex factors related to equipment
condition. The steady progress of information technologies enable us to
collect and handle larger amounts of data, open new perspectives to
explore the interactions between FDC (Fault Detection and
Classification) data and product quality, i.e., wafer metrology, which
should be considered simultaneously for developing improved R2R
controllers.
In this paper, the equipment condition is explicitly modeled and
integrated into the core of a R2R controller, in order to accommodate
this critical aspect of the system in deriving the control law, in order
to reduce process variability in more effective way. Therefore, a new
R2R control framework is proposed, which is called: Controller with
Real-time Equipment Condition (CREC). The effectiveness of the new
control strategy is demonstrated and validated using the case study of a
Chemical-Mechanical Polishing (CMP) process, in collaboration with our
industrial partner.
BibTeX:
@inproceedings{ISI:000448893500075,
  author = {Yang, Wei-Ting and Blue, Jakey and Roussy, Agnes and Reis, Marco and Pinaton, Jacques},
  title = {Advanced Run-to-Run Controller in Semiconductor Manufacturing with Real-time Equipment Condition APC: Advanced Process Control; AM: Advanced Metrology},
  booktitle = {2018 29TH ANNUAL SEMI ADVANCED SEMICONDUCTOR MANUFACTURING CONFERENCE (ASMC)},
  year = {2018},
  pages = {346-352},
  note = {29th Annual SEMI Advanced Semiconductor Manufacturing Conference (ASMC), Saratoga Springs, NY, APR 30-MAY 03, 2018}
}
Fernandes SSM, Belsley M, Pereira I A, Ivanou D, Mendes A, Justino LLG, Burrows HD and Raposo MMM ({2018}), "Push-Pull N,N-Diphenylhydrazones Bearing Bithiophene or Thienothiophene Spacers as Nonlinear Optical Second Harmonic Generators and as Photosensitizers for Nanocrystalline TiO2 Dye-Sensitized Solar Cells", ACS OMEGA., OCT, {2018}. Vol. {3}({10}), pp. {12893-12904}.
Abstract: A series of push-pull heterocyclic N,N-diphenylhydrazones were prepared
to study the effect of structural modifications (different pi-spacers
and electron-withdrawing groups) on the optical (linear and nonlinear)
and lectronic properties of the molecules. The photovoltaic response of
dye-sensitized solar cells assembled using nanocrystalline titania
photosensitized with the synthesized dyes was also studied. These
heterocyclic push-pull conjugated dyes involve N,N-diphenylhydrazones as
electron donors linked to bithiophene or thieno[3,2-b]thiophene
spacers and were functionalized with carboxylic acid, cyanoacetic acid,
or dicyanovinyl acceptor groups. A combination of Suzuki-Miyaura
cross-coupling, Vilsmeier formylation, and condensation reactions was
used to synthesize the intermediates and final products. Density
functional theory (DFT) and time dependent-DFT calculations were used to
obtain information on conformation, electronic structure, and electron
distribution, both for the free dyes and those adsorbed on TiO2. The
results of this multidisciplinary study indicate that dyes 5b and 6b
have the strongest second-order nonlinear optical response with
hyperpolarizability values in the range of beta = 2330 X 10(-3) to 2750
X 10(-3) esu, whereas photovoltaic power conversion efficiencies reach
values in the range of 0.7-3.0% for dyes 5a-b and 7c and were enhanced
by coadsorbing deoxycholic acid (0.8-5.1.
BibTeX:
@article{ISI:000449026500065,
  author = {Fernandes, Sara S. M. and Belsley, Michael and Pereira, I, Ana and Ivanou, Dzmitry and Mendes, Adelio and Justino, Licinia L. G. and Burrows, Hugh D. and Raposo, M. Manuela M.},
  title = {Push-Pull N,N-Diphenylhydrazones Bearing Bithiophene or Thienothiophene Spacers as Nonlinear Optical Second Harmonic Generators and as Photosensitizers for Nanocrystalline TiO2 Dye-Sensitized Solar Cells},
  journal = {ACS OMEGA},
  year = {2018},
  volume = {3},
  number = {10},
  pages = {12893-12904},
  doi = {{10.1021/acsomega.8b01045}}
}
Romeiro A, Azenha ME, Canle M, Rodrigues VHN, Da Silva JP and Burrows HD ({2018}), "Titanium Dioxide Nanoparticle Photocatalysed Degradation of Ibuprofen and Naproxen in Water: Competing Hydroxyl Radical Attack and Oxidative Decarboxylation by Semiconductor Holes", CHEMISTRYSELECT., OCT 24, {2018}. Vol. {3}({39}), pp. {10915-10924}.
Abstract: The accumulation of pharmaceuticals in the environment is of major
concern, and efficient procedures are needed to eliminate them.
Inorganic semiconductor photocatalysts, such as titanium dioxide, offer
a promising solution. We compare the photocatalytic degradation of the
two non-steroidal anti-inflammatory drugs ibuprofen (IBP) and naproxen
(NPX) by TiO2 nanoparticles in water. Photocatalysts synthesized using
different methods were evaluated and compared with commercially
available Evonik-P25 TiO2, and with direct photodegradation. The
synthesized nanoparticles show high photocatalytic activity towards IBP
(>97% degradation) and NPX (>90% degradation), and up to 79%
mineralization is observed with NPX, and ca 50% with IBP. Major IBP
photoproducts were 1-(4-isobutylphenyl)ethanol,
1-(4-isobutylphenyl)ethanone and 1-(4-ethylphenyl)-2-methylpropan-1-ol,
while photocatalysis of NPX, showed the formation of
1-(6-methoxynaphthalen-2-yl)ethanol and
1-(6-methoxynaphthalen-2-yl)ethanone. The results were rationalized by
considering one major primary pathway that involves initial
decarboxylation of a chemisorbed compound followed by degradation of the
radical intermediate produced. Our findings strongly suggest that with
these compounds possessing carboxylic acid groups, the degradation
mechanism involves competition between oxidative decarboxylation of
chemisorbed compounds by semiconductor holes, and hydroxyl radical
attack on physisorbed substrates.
BibTeX:
@article{ISI:000449032600015,
  author = {Romeiro, Andreia and Azenha, M. Emilia and Canle, Moises and Rodrigues, Victor H. N. and Da Silva, Jose P. and Burrows, Hugh D.},
  title = {Titanium Dioxide Nanoparticle Photocatalysed Degradation of Ibuprofen and Naproxen in Water: Competing Hydroxyl Radical Attack and Oxidative Decarboxylation by Semiconductor Holes},
  journal = {CHEMISTRYSELECT},
  year = {2018},
  volume = {3},
  number = {39},
  pages = {10915-10924},
  doi = {{10.1002/slct.201801953}}
}
Golbedaghi R and Fausto R ({2018}), "Coordination aspects in Schiff bases cocrystals", POLYHEDRON., NOV 15, {2018}. Vol. {155}, pp. {1-12}.
Abstract: Cocrystals are materials that contain molecules of two or more compounds
in a single crystal. They have been receiving applications in many
fields, including paper, textile, chemical, photographic and electronic
industries. However, their main uses are centered in the pharmaceutical
industry, where they have been gaining importance in recent years. In
this article, the scientific literature reporting structures and
properties of cocrystals containing Schiff bases coordinated to metal
atoms is reviewed, with emphasis given to the coordination aspects.
Schiff bases are the nitrogen analogues of aldehydes or ketones in which
the carbonyl group has been replaced by an imine group. They receive
multiple uses, e.g., as pigments and dyes, intermediates in organic
synthesis, catalysts and polymer stabilizers, and exhibit a broad range
of biological activities. Cocrystallization of Schiff bases with other
bioactive molecules, and their coordination with metal atoms (which per
se may be relevant in terms of biological functions), then appears as a
very promising strategy to produce materials of interest for a wide
range of applications in pharmaceutical industry. The present review
aims to highlight the available relevant information on this type of
materials to those interested to work in this domain and stimulate
further investigation in the field. (C) 2018 Published by Elsevier Ltd.
BibTeX:
@article{ISI:000449137000001,
  author = {Golbedaghi, Reza and Fausto, Rui},
  title = {Coordination aspects in Schiff bases cocrystals},
  journal = {POLYHEDRON},
  year = {2018},
  volume = {155},
  pages = {1-12},
  doi = {{10.1016/j.poly.2018.06.049}}
}
Varandas AJC ({2018}), "CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets", PHYSICAL CHEMISTRY CHEMICAL PHYSICS., SEP 14, {2018}. Vol. {20}({34}), pp. {22084-22098}.
Abstract: The complete basis set (CBS) limit is secluded in calculations of
electronic structure, and hence CBS extrapolation draws immediate
attention. Of the highest importance is the extremely slow-convergent
correlation energy as obtained both from Moller-Plesset perturbation
theory (MP2) and the gold standard coupled cluster singles, doubles, and
perturbative triples method [CCSD(T)], both picked as the focal point.
Because today's massive electronic structure calculations demand schemes
for CBS extrapolation from the lowest rungs of the hierarchical
staircase, the focus is also on how minimal and subminimal basis sets
can help in the endeavour. The above has prompted, for the first time,
the development of a reliable analytic variant of the unified
singlet-and triplet-pair extrapolation (USTE) scheme, which is next
utilized to hierarchize any arbitrary basis set. With all available
basis set families for molecular orbital calculations systematized as
subminimal, minimal and extended from the fraction of correlation energy
that they can recover, the full approach is simple and general, yet
reliable, and hereby illustrated for basis sets as small as Huzinaga
MINI and as extended as the sophisticated ansatzes that are utilized in
modern explicitly correlated MP2-F12 and CCSD(T)-F12 calculations.
Extensively tested with up to 26 basis sets from various families, the
reported results show that CBS extrapolation from a (subminimal,
extended) basis-set pair yields correlation energies that outperform by
far those obtained from Kohn-Sham density functional theory (KS DFT).
When employing two subminimal basis sets, the results may still
outperform KS-DFT but at a drastically smaller computational cost. To
further gauge its performance, the new method is utilized to calculate
the energies of all 45 isomers of C8H8 recently reported at a high ab
initio level, with the present results showing excellent agreement with
the available data. The present cost-effective approach may therefore be
expected to have a broad impact on chemistry and even materials science.
BibTeX:
@article{ISI:000449394100028,
  author = {Varandas, A. J. C.},
  title = {CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets},
  journal = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  year = {2018},
  volume = {20},
  number = {34},
  pages = {22084-22098},
  doi = {{10.1039/c8cp02932f}}
}
de Carvalho HP, Mesquita N, Trovao J, Fernandez Rodriguez S, Pinheiro AC, Gomes V, Alcoforado A, Gil F and Portugal A ({2018}), "Fungal contamination of paintings and wooden sculptures inside the storage room of a museum: Are current norms and reference values adequate?", JOURNAL OF CULTURAL HERITAGE., NOV-DEC, {2018}. Vol. {34}, pp. {268-276}.
Abstract: Biodeterioration is a topic of ever-growing concern and is particularly
relevant in the context of cultural heritage conservation, since
artworks and monuments provide diversified ecological niches for
microorganism colonization. Despite all the gathered knowledge in recent
years, current established norms and accepted contamination thresholds
have a prominent focus on human health and air quality preservation.
Nonetheless they still are not enough or are not adequately applied for
cultural heritage preservation. In the light of this study within a very
important Museum from Coimbra (Portugal), the current knowledge and
accepted norms are discussed. Despite the meticulous control of
environmental parameters inside this art repository, the presence of
fungal colonies was unexpectedly detected on wooden sculptures and
paintings that were deposited inside a custom-built room. Contaminated
art objects were sampled for fungal isolation and identification, along
with seasonal indoor air sampling, for a one-year period. Molecular
biology methods complemented with morphological observation were used
for the identification of fungal organisms. Direct sampling of 8
contaminated paintings allowed the retrieval of 10 fungal isolates (3
different genera and 4 different species). In addition, 19 fungal
isolates (5 different genera and 9 different species) were retrieved
from 7 contaminated wooden sculptures. The air sampling process provided
a total of 150 isolates (24 different genera and 43 different species),
from which the most common genera were Aspergillus, Cladosporium and
Penicillium, and the most frequent species were Aspergillus versicolor,
Cladosporium cladosporioides, Penicillium copticola and P. corylophilum.
Although the number of airborne CFU was considerably low in all seasons,
some fungal species with known biodeterioration capability and adverse
human health effects were found. The relevance of air contamination
monitoring as a single tool for biodeterioration risk assessment is
discussed, as are the currently available norms and recommendations.
Preventive measures are advised and considerations are made regarding
potentially more effective approaches. (C) 2018 Elsevier Masson SAS. All
rights reserved.
BibTeX:
@article{ISI:000449419400032,
  author = {de Carvalho, Hugo Paiva and Mesquita, Nuno and Trovao, Joao and Fernandez Rodriguez, Santiago and Pinheiro, Ana Catarina and Gomes, Virginia and Alcoforado, Ana and Gil, Francisco and Portugal, Antonio},
  title = {Fungal contamination of paintings and wooden sculptures inside the storage room of a museum: Are current norms and reference values adequate?},
  journal = {JOURNAL OF CULTURAL HERITAGE},
  year = {2018},
  volume = {34},
  pages = {268-276},
  note = {3rd International Congress on Science and Technology for the Conservation of Cultural Heritage (Technoheritage), Cadiz, SPAIN, MAY 21-24, 2017},
  doi = {{10.1016/j.culher.2018.05.001}}
}
Aguilo E, Moro AJ, Outis M, Pina J, Sarmento D, Seixas de Melo JS, Rodriguez L and Carlos Lima J ({2018}), "Deactivation Routes in Gold(I) Polypyridyl Complexes: Internal Conversion Vs Fast Intersystem Crossing", INORGANIC CHEMISTRY., NOV 5, {2018}. Vol. {57}({21}), pp. {13423-13430}.
Abstract: An electronic spectral and photophysical characterization of three
gold(I) complexes containing heterocyclic chromophores differing in the
number and arrangement of pyridine rings (pyridine, bipyridine, and
terpyridine, with the acronyms pD, bD, and tD respectively) was
performed. Quantum yields of fluorescence, internal conversion and
triplet state formation, together with the rate constants for singlet to
triplet intersystem crossing, S-1 similar to similar to similar to S-0
internal conversion and fluorescence were measured in order to equate
the impact of fast triplet state formation on the amount of triplets
formed. The results showed a correlation between the increase on the
measured decay values of S-1 (leading to the main formation of T-1) and
the increase in the charge transfer (CT) character of the lowest energy
transition, as evaluated from the orthogonality of the frontier
orbitals. The measured triplet state yields range from similar to
50-60% to 70 whereas the intersystem crossing rate constants differ
by almost 2 orders of magnitude, from 9.4 x 10(9) s(-1) for tD to 8.1 x
10(11) s(-1) for bD. This constitutes an evidence for the existence of a
correlation between the intersystem crossing and the internal conversion
mechanisms.
BibTeX:
@article{ISI:000449576900042,
  author = {Aguilo, Elisabet and Moro, Artur J. and Outis, Mani and Pina, Joao and Sarmento, Daniela and Seixas de Melo, J. Sergio and Rodriguez, Laura and Carlos Lima, Joao},
  title = {Deactivation Routes in Gold(I) Polypyridyl Complexes: Internal Conversion Vs Fast Intersystem Crossing},
  journal = {INORGANIC CHEMISTRY},
  year = {2018},
  volume = {57},
  number = {21},
  pages = {13423-13430},
  doi = {{10.1021/acs.inorgchem.8b01993}}
}
Varandas AJC ({2018}), "Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers (vol 72, 134, 2018)", EUROPEAN PHYSICAL JOURNAL D., OCT 16, {2018}. Vol. {72}({10})
BibTeX:
@article{ISI:000449667100001,
  author = {Varandas, Antnio J. C.},
  title = {Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers (vol 72, 134, 2018)},
  journal = {EUROPEAN PHYSICAL JOURNAL D},
  year = {2018},
  volume = {72},
  number = {10},
  doi = {{10.1140/epjd/e2018-90492-0}}
}
Tavares NCT, Neves CT, Milne BF, Murtinho D, Pais AACC and Elisa Silva Serra M ({2018}), "Chiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study", JOURNAL OF ORGANOMETALLIC CHEMISTRY., DEC 30, {2018}. Vol. {878}, pp. {1-10}.
Abstract: A library of new chiral thiazolidines was prepared starting from
L-cysteine and D-penicillamine in a simple, one-step procedure.
2-Arylthiazolidines were obtained, as diastereoisomeric mixtures, with
good yields and in short reaction times, through a new and greener
procedure, using microwave irradiation. Their use as chiral ligands in
the enantioselective ethylation of aromatic aldehydes was studied and
optimized, originating good to excellent conversions and ee up to 94%
in 6 h. A series of heteroaromatic and aliphatic substrates were also
enantioselectively ethylated with success, with ee up to 77%. The
distinct opposite chirality in L-cysteine and D-penicillamine makes the
use of these ligands an interesting approach for obtaining both the (S)
and (R) enantiomers of the chiral alcohols, compounds with potential
applications in the area of fine chemistry. NMR studies were carried out
using a diastereoisomeric mixture of thiazolidines, allowing the
identification of the most stable structure. Computational studies
confirmed this result and also gave important insight into the species
involved in the catalytic cycle of the enantioselective alkylation. (C)
2018 Elsevier B.V. All rights reserved.
BibTeX:
@article{ISI:000449711200001,
  author = {Tavares, Nelia C. T. and Neves, Cesar T. and Milne, Bruce F. and Murtinho, Dina and Pais, Alberto A. C. C. and Elisa Silva Serra, M.},
  title = {Chiral thiazolidines in the enantioselective ethylation of aldehydes: An experimental and computational study},
  journal = {JOURNAL OF ORGANOMETALLIC CHEMISTRY},
  year = {2018},
  volume = {878},
  pages = {1-10},
  doi = {{10.1016/j.jorganchem.2018.09.027}}
}
Pereira MM, Dias LD and Calvete MJF ({2018}), "Metalloporphyrins: Bioinspired Oxidation Catalysts", ACS CATALYSIS., NOV, {2018}. Vol. {8}({11}), pp. {10784-10808}.
Abstract: The utilization of metalloporphyrins as bioinspired oxidation catalysts
is an evolving topic of research. By understanding the cytochrome P-450
mechanism of action, chemists have been able to successfully mimic
several types of oxidation reactions using metalloporphyrins as
catalysts. At first, homogeneous systems presented the most amenable
strategy for oxidizing a vast array of substrates; however, current
environmental concerns have directed research in this field to the
design, synthesis, and application of heterogeneous catalysts, as well
as avoiding the use of highly pollutant co-oxidants and/or co-catalysts.
Herein, we review the past decade (from 2008) concerning the use of
solely molecular oxygen as an environmentally benign oxidant source, in
oxidation reactions catalyzed by bioinspired metalloporphyrin analogues.
We did not intend to create a comprehensive review; instead we highlight
the most important and illustrative examples for this period. We
emphasize the application of such catalysts on the oxidation reactions
of many relevant substrates using homogeneous and heterogeneous
metalloporphyrin-based catalysts, mostly using inorganic supports for
more accessible re-utilization protocols.
BibTeX:
@article{ISI:000449723900092,
  author = {Pereira, Mariette M. and Dias, Lucas D. and Calvete, Mario J. F.},
  title = {Metalloporphyrins: Bioinspired Oxidation Catalysts},
  journal = {ACS CATALYSIS},
  year = {2018},
  volume = {8},
  number = {11},
  pages = {10784-10808},
  doi = {{10.1021/acscatal.8b01871}}
}
Ito VC, Schnitzler E, Demiate IM, Eusebio MES, Lacerda LG and Castro RAE ({2018}), "Physicochemical, Thermal, Crystallographic, and Morphological Properties of Biodynamic Black Rice Starch, and of Residual Fractions From Aqueous Extraction", STARCH-STARKE., NOV, {2018}. Vol. {70}({11-12})
Abstract: The physicochemical, thermal, crystallographic, and morphological
properties of biodynamic black rice starch, and of the residual
fractions from aqueous extraction, are evaluated. The contents of ash,
dietary fibre, proteins, and lipids in the starch are lower than those
from the residual fractions. The gelatinization temperatures and Delta
H-gel of the residual fractions differs significantly (p < 0.05) from
those of the starch. All the samples had clear A-type diffraction
patterns, with main reflections at 2 theta approximate to 15 degrees, 17
degrees, 18 degrees, and 23 degrees; they also presented a similar
crystallinity index (approximate to 22. Bands in the infrared spectra
assigned to proteins and to carbohydrates (starch) are clearly
identified, and the structural indicator (I-1046/I-1018) of the degree
of double helical order is calculated. Micro-images shows polyhedral
starch granules having irregular shapes, with sharp angles and edges,
and without pores on the smooth surface.
BibTeX:
@article{ISI:000449763300023,
  author = {Ito, Vivian C. and Schnitzler, Egon and Demiate, Ivo Mottin and Eusebio, Maria Ermelinda S. and Lacerda, Luiz Gustavo and Castro, Ricardo A. E.},
  title = {Physicochemical, Thermal, Crystallographic, and Morphological Properties of Biodynamic Black Rice Starch, and of Residual Fractions From Aqueous Extraction},
  journal = {STARCH-STARKE},
  year = {2018},
  volume = {70},
  number = {11-12},
  doi = {{10.1002/star.201700348}}
}
Costa JRC, Gois JR, De Bon F, Serra AC, Guliashvili T, Isse AA, Gennaro A and Coelho JFJ ({2018}), "Addressing the role of triphenylphosphine in copper catalyzed ATRP", POLYMER CHEMISTRY., NOV 28, {2018}. Vol. {9}({44}), pp. {5348-5358}.
Abstract: A new Atom Transfer Radical Polymerization (ATRP) process with
triphenylphosphine (PPh3) and [(CuMe6TREN)-Me-II](2+) as the catalyst
system is reported. It is shown that PPh3 can act not only as an
efficient reducing agent (RA) but also as a supplemental activator (SA).
The kinetics and mechanism of SARA ATRP of methyl acrylate (MA) in DMSO
and DMSO/H2O (90/10 v/v) were investigated in detail. The polymers
presented controlled molecular weight, very low dispersity (D
approximate to 1.03), and well-defined chain-end functionality. UV-Vis
and electrochemical studies were performed to understand the role of
PPh3 and the (CuBr2)-Br-II/Me6TREN complex in MA polymerization. It is
demonstrated that the presence of PPh3 does not affect the stability of
the [(BrCuMe6TREN)-Me-II](+) deactivator. The reported results reveal
the high versatility of PPh3 in ATRP, which, besides being commonly used
in iron-mediated polymerizations, can also be employed as a SARA agent
in copper-based ATRP systems.
BibTeX:
@article{ISI:000450094300003,
  author = {Costa, Joao R. C. and Gois, Joana R. and De Bon, Francesco and Serra, Armenio C. and Guliashvili, Tamaz and Isse, Abdirisak A. and Gennaro, Armando and Coelho, Jorge F. J.},
  title = {Addressing the role of triphenylphosphine in copper catalyzed ATRP},
  journal = {POLYMER CHEMISTRY},
  year = {2018},
  volume = {9},
  number = {44},
  pages = {5348-5358},
  doi = {{10.1039/c8py01245h}}
}
Duarte BPM ({2018}), "A systematic approach for designing Bayesian-Lot Quality Assurance Sampling plans", OPERATIONS RESEARCH FOR HEALTH CARE., DEC, {2018}. Vol. {19}, pp. {175-184}.
Abstract: Design strategies using Bayesian-Lot Quality Assurance Sampling (B-LQAS)
monitoring plans for vaccination coverage and disease eradication
typically assume a model with prior information of the parameters. One
of the goals B-LQAS plans is finding the minimum sample size so that the
characteristics of the risk curve meet user-specified requirements;
however, there is no systematic approach to find such optimal B-LQAS
plans to date. This paper formulates the problem as a mixed integer
linear program and uses a branch and cut method to find the solution.
The method also works when we have a user-specified weight function to
account for a different emphasis in the misclassification error rates
and different priors. We apply our algorithm to construct a few B-LQAS
plans for estimating vaccination coverage in a given population using
different weighting functions, priors and target proportions of
vaccination coverage/disease eradication and compare results with those
obtained from current methods. Numerical results support that our
proposed method is computationally efficient, produces more accurate
estimates than those commonly used and the estimates are more robust to
model assumptions. In practical applications, the B-LQAS plans
incorporate prior information about the prevalence, thus allowing the
governments implementing plans more adequate to the specificities of the
communities. (C) 2018 Elsevier Ltd. All rights reserved.
BibTeX:
@article{ISI:000450394500014,
  author = {Duarte, Belmiro P. M.},
  title = {A systematic approach for designing Bayesian-Lot Quality Assurance Sampling plans},
  journal = {OPERATIONS RESEARCH FOR HEALTH CARE},
  year = {2018},
  volume = {19},
  pages = {175-184},
  doi = {{10.1016/j.orhc.2018.05.001}}
}
Rodrigues ACB, Pina J, Dong W, Forster M, Scherf U and Sergio Seixas de Melo J ({2018}), "Aggregation-Induced Emission in Phenothiazine-TPE and -TPAN Polymers", MACROMOLECULES., NOV 13, {2018}. Vol. {51}({21}), pp. {8501-8512}.
Abstract: Two phenothiazine-based polymers-tetraphenylethylene- (PTzTPE) and
triphenylacrylonitrile-substituted (PTzTPAN) polyphenothiazines-were
studied in organic solvents, solid state, and THF:water and
dioxane:water mixtures to investigate the occurrence of
aggregation-induced emission (AIE). It is shown that AIE is present for
the PTzTPE and PTzTPAN polymers in THF:water mixtures, although to a
lesser extent in the latter case. The emission of PTzTPE was found to
display the simultaneous emission of locally excited (LE) and charge
transfer (CT) states with emission maxima at similar to 480 and similar
to 640 nm, respectively. Dynamic light scattering measurements in
THF:water mixtures point out to the formation of small nanoaggregates in
which the polymers likely adopt a collapsed structure. The overall
effect of the restriction of molecular movements of TPE or TPAN units
and the poly(phenothiazine) backbone (thus leading to the enhancing of
the excited state radiative channel over the internal conversion
deactivation channel through the reduction of the ``loose bolt'' or
free rotor effect), together with the decrease of the CT contribution
with the increase of the water fraction was associated with the AIE
effect observed in THF:water mixtures. For PTzTPE in dioxane:water
mixtures an opposite effect, i.e., an aggregation caused quenching
(ACQ), is observed with the increment of water fraction, f(w), in the
mixture (phi(F) decreasing from 0.14 in pure dioxane to 0.042 for f(w) =
90. This selective AIE behavior in specific solvents was attributed
to the conversion of emissive LE states into dark CT states. DFT
calculations of the phenothiazine-TPE and -TPA trimer units confirm the
bent butterfly shape generally adopted by the phenothiazine moiety and
the excited state charge transfer from the phenothiazine donor to the
side-chain acceptor units.
BibTeX:
@article{ISI:000450694900017,
  author = {Rodrigues, Ana Clara B. and Pina, Joao and Dong, Wenyue and Forster, Michael and Scherf, Ullrich and Sergio Seixas de Melo, J.},
  title = {Aggregation-Induced Emission in Phenothiazine-TPE and -TPAN Polymers},
  journal = {MACROMOLECULES},
  year = {2018},
  volume = {51},
  number = {21},
  pages = {8501-8512},
  doi = {{10.1021/acs.macromol.8b01758}}
}
Cortes ASB, Almeida JAS, Kanoun-Boule M and Tadeu A ({2018}), "Green Facades and Living Walls: The Portuguese Experience", In INCREASE. , pp. {562-570}.
Abstract: Urban areas are facing several challenges as a result of the increasing
expansion of cities and due to climate changes. In this regard, green
infrastructures have been presented as possible solutions to mitigate
some of these issues, improving the quality of live in the urban
centres. The final report from Horizon 2020 Expert group on ``Nature
based solutions'' also recognized the benefits that these solutions
may provide to both urban ecosystems and citizens. In fact, green roofs
and green vertical systems (GVS) may offer a range of ecosystems
services contributing to improve a buildings' thermal and acoustic
insulation, reduce urban heat island effect, and increase urban
biodiversity and air quality.
This communication will present the main results of an ongoing
systematic review of the existing green vertical systems in Portugal.
The main characteristics of the different systems will be presented and
discussed in terms of constructive design, vegetative species and
irrigation and maintenance needs.
BibTeX:
@inproceedings{ISI:000451071100045,
  author = {Cortes, Andreia S. B. and Almeida, Joao A. S. and Kanoun-Boule, Myriam and Tadeu, Antonio},
  editor = {Mortal, A and Anibal, J and Monteiro, J and Sequeira, C and Semiao, J and DaSilva, MM and Oliveira, M},
  title = {Green Facades and Living Walls: The Portuguese Experience},
  booktitle = {INCREASE},
  year = {2018},
  pages = {562-570},
  note = {1st International Congress on Engineering and Sustainability in the XXI Century (INCREaSE), Univ Algarve, Inst Engn, Faro, PORTUGAL, OCT 11-13, 2017},
  doi = {{10.1007/978-3-319-70272-8\_45}}
}
Freire dos Santos MJ, Carvalho R and Arnaut LG ({2018}), "Split-Face, Randomized, Placebo-Controlled, Double-Blind Study to Investigate Passive Versus Active Dermal Filler Administration", AESTHETIC PLASTIC SURGERY., DEC, {2018}. Vol. {42}({6}), pp. {1655-1663}.
Abstract: Background QueryHyaluronic acid (HA) is a large polymer increasingly
used as dermal filler. HA does not permeate through healthy skin and is
administered using various injection techniques. As HA procedures become
more popular, the number of complications in facial rejuvenation
procedures is likely to increase. Alternative methods may be necessary
to satisfy the increasing demand for HA procedures. High-frequency
high-intensity ultrasound is a painless and noninvasive method to
deliver large molecules to the skin that is expected to deliver HA with
visible results.
Objective Assess facial rejuvenation with HA delivered with
high-frequency high-intensity ultrasound.
Methods Fifteen women (mean age 55) willing to participate in a
randomized, double-blind, face-split trial with HA and placebo
formulations in different sides of the face, were subject to five
treatment sessions with high-frequency high-intensity ultrasound.
Photographs taken before the procedure and after the last procedure were
evaluated by a panel of five experts, blind to which side was treated
with the HA or with the placebo.
Results The expert panel identified a noticeable facial rejuvenation in
the HA side relative to the placebo with a very statistically
significant difference between the two sides (p < 0.0001).
Conclusions Administration of HA with high-frequency high-intensity
ultrasound is safe and leads to unambiguous facial rejuvenation.
BibTeX:
@article{ISI:000452283900028,
  author = {Freire dos Santos, Mario Jorge and Carvalho, Ricardo and Arnaut, Luis G.},
  title = {Split-Face, Randomized, Placebo-Controlled, Double-Blind Study to Investigate Passive Versus Active Dermal Filler Administration},
  journal = {AESTHETIC PLASTIC SURGERY},
  year = {2018},
  volume = {42},
  number = {6},
  pages = {1655-1663},
  doi = {{10.1007/s00266-018-1208-9}}
}
da Silva W, Ghica ME and Brett CMA ({2018}), "Gold nanoparticle decorated multiwalled carbon nanotube modified electrodes for the electrochemical determination of theophylline", ANALYTICAL METHODS., DEC 21, {2018}. Vol. {10}({47}), pp. {5634-5642}.
Abstract: A novel and easy to prepare electrochemical sensor for theophylline (TP)
determination was developed based on a new conductive platform prepared
by direct dispersion of gold nanoparticles (AuNP) on a multiwalled
carbon nanotube (MWCNT) network prior to deposition on a glassy carbon
electrode (GCE). Cyclic voltammetry, differential pulse voltammetry, and
electrochemical impedance spectroscopy were used to characterize the
system. The modified electrode (AuNP-MWCNT/GCE) exhibited good promotion
of the electrochemical oxidation of TP, factors such as solution pH,
amount of MWCNT, and accumulation time and potential being optimised.
Under the best conditions, the oxidation peak current of TP was linearly
proportional to concentration in the range 0.5-20 mu M and the limit of
detection (LOD) was estimated to be 90 nM. The developed method showed
good reproducibility and excellent selectivity. Furthermore, the sensor
was successfully applied to the determination of TP in pharmaceutical
tablets and tea samples with excellent recoveries.
BibTeX:
@article{ISI:000452317400005,
  author = {da Silva, Wanderson and Ghica, Mariana Emilia and Brett, Christopher M. A.},
  title = {Gold nanoparticle decorated multiwalled carbon nanotube modified electrodes for the electrochemical determination of theophylline},
  journal = {ANALYTICAL METHODS},
  year = {2018},
  volume = {10},
  number = {47},
  pages = {5634-5642},
  doi = {{10.1039/c8ay02150c}}
}
Basso J, Mendes M, Cova TFGG, Sousa JJ, Pais AACC and Vitorino C ({2018}), "Analytical Quality by Design (AQbD) as a multiaddressable platform for co-encapsulating drug assays", ANALYTICAL METHODS., DEC 21, {2018}. Vol. {10}({47}), pp. {5659-5671}.
Abstract: The current study describes the application of an Analytical Quality by
Design (AQbD) approach for the selection and optimization of a
reversed-phase high performance liquid chromatography (RP-HPLC) method
to simultaneously quantify curcumin, atorvastatin calcium and celecoxib
in lipid nanoparticles. Risk assessment was carried out to set the risk
factors that may have a significant influence on method performance.
Mobile phase composition and flow rate were identified as critical
method parameters, and a 3(k) full factorial design with center point
was applied to understand their impact on the number of theoretical
plates, retention time, peak resolution, tailing factor and sensitivity.
Statistical modeling, followed by response surface analysis led to the
characterization of the method operable design region (MODR) and the
selection of the most suitable chromatographic conditions for
validation, following Food and Drug Administration and International
Council on Harmonisation recommendations. The mobile phase was composed
of 2% v/v glacial acetic acid:acetonitrile (50:50, v/v) and was eluted
at an isocratic flow rate of 1.0 mL min(-1). The analyses were performed
on a Kinetex (R) EVO C18 column (Torrance, USA), with 5 m particle size,
4.6 m internal diameter and 150 mm length, at 35 degrees C and under
UV-vis detection at 425 (curcumin), 247 (atorvastatin calcium) and 250
nm (celecoxib). Retention time values of curcumin, atorvastatin calcium
and celecoxib were found to be 4.520, 5.033 and 7.576 min, respectively.
AQbD provided a comprehensive framework for developing a reliable,
effective, flexible band robust method for the routine analysis of the
compounds in quality control laboratories.
BibTeX:
@article{ISI:000452317400008,
  author = {Basso, Joao and Mendes, Maria and Cova, Tania F. G. G. and Sousa, Joao J. and Pais, Alberto A. C. C. and Vitorino, Carla},
  title = {Analytical Quality by Design (AQbD) as a multiaddressable platform for co-encapsulating drug assays},
  journal = {ANALYTICAL METHODS},
  year = {2018},
  volume = {10},
  number = {47},
  pages = {5659-5671},
  doi = {{10.1039/c8ay01695j}}
}
Lima MS, Costa CSMF, Coelho JFJ, Fonseca AC and Serra AC ({2018}), "A simple strategy toward the substitution of styrene by sobrerol-based monomers in unsaturated polyester resins", GREEN CHEMISTRY., NOV 7, {2018}. Vol. {20}({21}), pp. {4880-4890}.
Abstract: Sobrerol acrylate (SobAcr) and sobrerol methacrylate (SobMet) were
synthesized for the first time through the functionalization of sobrerol
with double bonds. Sobrerol was obtained by a green route that involved
the hydration of alpha-pinene oxide in the presence of CO2. As
unsaturated monomers (UMs) with rigid structures and extremely low
volatilities, these new monomers are interesting alternatives for
styrene (Sty) replacement in unsaturated polyester resin (UPR)
formulations. The impact of the substitution of Sty by the new Sob-based
monomers was studied using three different unsaturated polyesters (UPs):
one commercially available and two fully bio-based that are synthesized
in this work. The Sob-based monomers were able to fully dissolve the
three UPs. Although UPRs with SobAcr showed higher thermal stability
than SobMet-based materials, SobMet-based formulations presented higher
glass transition temperatures (T-g) and storage moduli (E'). Overall,
both Sob-based monomers exhibited promising properties to be used as
low-volatile, bio-based effective Sty substitutes, and by that means
mitigate a serious environmental issue concerning human exposure to
toxic, volatile organic compounds (VOCs).
BibTeX:
@article{ISI:000452487400003,
  author = {Lima, Mafalda S. and Costa, Catia S. M. F. and Coelho, Jorge F. J. and Fonseca, Ana C. and Serra, Armenio C.},
  title = {A simple strategy toward the substitution of styrene by sobrerol-based monomers in unsaturated polyester resins},
  journal = {GREEN CHEMISTRY},
  year = {2018},
  volume = {20},
  number = {21},
  pages = {4880-4890},
  doi = {{10.1039/c8gc01214h}}
}
Cova TFGG, Murtinho D, Pais AACC and Valente AJM ({2018}), "Cyclodextrin-based Materials for Removing Micropollutants From Wastewater", CURRENT ORGANIC CHEMISTRY. Vol. {22}({22}), pp. {2150-2181}.
Abstract: In recent years, several efforts have been made for developing simple
and cost-effective strategies for eliminating multiple organic and
inorganic pollutants from wastewater. Pharmaceuticals, dyes and heavy
metals expelled from pharmaceutical and textile industries, frequently
coexist in wastewater and exhibit different complex properties, which
makes the respective individual or simultaneous removal processes a
continuous challenge of high, undisputed social and technological
interest. The unique properties of cyclodextrins combined with its
biocompatible and bioabsorbant character allow for simultaneously
removing different pollutants from water by means of sorption/inclusion.
Although there is a general consensus that the mechanism of sorption is
based on the formation of host-guest supramolecular complexes and that
cyclodextrin-based materials are effective complexation agents for
targeting environmental pollutants, outperforming the conventional
systems, the role of other phenomena, external to the binding sites and
involving the polymer network, are still under intense scrutiny and
discussion. These are related to contributions from polymer-polymer
interaction, including association, surface sorption, hydrophobic
interactions, electrostatics, hydrogen bonding, and also ion exchange,
chelation and microprecipitation. They are governed by the type of
material (e. g. native or modified polymer) and by the experimental
conditions (e. g. pH, temperature, molar ratios). This review provides
an upto- date discussion on the key advances in developing
cyclodextrin-based materials (polymers, hydrogels and nanocomposites)
used as sorbents for removing toxic compounds from wastewater. Relevant
aspects regarding the benefits, structural variations and preparation
procedures of these macromolecular systems, and corresponding
supramolecular properties, complexation behavior, adsorption mechanisms
and removal performances for different pollutants are also outlined.
BibTeX:
@article{ISI:000452608700003,
  author = {Cova, Tania F. G. G. and Murtinho, Dina and Pais, Alberto A. C. C. and Valente, Artur J. M.},
  title = {Cyclodextrin-based Materials for Removing Micropollutants From Wastewater},
  journal = {CURRENT ORGANIC CHEMISTRY},
  year = {2018},
  volume = {22},
  number = {22},
  pages = {2150-2181},
  doi = {{10.2174/1385272822666181019125315}}
}
Cardoso O, Donato MM, Luxo C, Almeida N, Liberal J and Batista MT ({2018}), "Antibacterial Activity of Fragaria Vesca Ellagitannin-Enriched Fraction on Helicobacter Pylori Clinical Isolates", JOURNAL OF CLINICAL GASTROENTEROLOGY., NOV-DEC, {2018}. Vol. {52}({1}), pp. {S96}.
BibTeX:
@article{ISI:000452658900048,
  author = {Cardoso, Olga and Donato, Maria Manuel and Luxo, Cristina and Almeida, Nuno and Liberal, Joana and Batista, Maria Teresa},
  title = {Antibacterial Activity of Fragaria Vesca Ellagitannin-Enriched Fraction on Helicobacter Pylori Clinical Isolates},
  journal = {JOURNAL OF CLINICAL GASTROENTEROLOGY},
  year = {2018},
  volume = {52},
  number = {1},
  pages = {S96}
}
Donato MM, Cardoso O, Luxo C, Almeida N, Figueirinha A and Batista MT ({2018}), "Susceptibility of Helicobacter Pylori Clinical Isolates to Fragaria Vesca and Agrimonia Eupatoria L Extracts", JOURNAL OF CLINICAL GASTROENTEROLOGY., NOV-DEC, {2018}. Vol. {52}({1}), pp. {S96-S97}.
BibTeX:
@article{ISI:000452658900049,
  author = {Donato, Maria Manuel and Cardoso, Olga and Luxo, Cristina and Almeida, Nuno and Figueirinha, Artur and Batista, Maria Teresa},
  title = {Susceptibility of Helicobacter Pylori Clinical Isolates to Fragaria Vesca and Agrimonia Eupatoria L Extracts},
  journal = {JOURNAL OF CLINICAL GASTROENTEROLOGY},
  year = {2018},
  volume = {52},
  number = {1},
  pages = {S96-S97}
}
Abreu CMR, Fonseca AC, Rocha NMP, Guthrie JT, Serra AC and Coelho JFJ ({2018}), "Poly(vinyl chloride): current status and future perspectives via reversible deactivation radical polymerization methods", PROGRESS IN POLYMER SCIENCE., DEC, {2018}. Vol. {87}, pp. {34-69}.
Abstract: Poly(vinyl chloride) (PVC) is one of the more consumed polymers
worldwide due to its general versatility and low cost. It is currently
used in various applications ranging from packaging to construction.
Currently PVC is only being prepared on an industrial scale by
free-radical polymerization (FRP). However, the several intrinsic
limitations of FRP triggered interest in synthesizing this polymer by
reversible deactivation radical polymerization (RDRP) methods. At the
present time, single electron transfer living radical polymerization
(SET-LRP), single electron transfer degenerative chain transfer living
radical polymerization (SET-DTLRP), cobalt-mediated radical
polymerization (CMRP), supplemental activator and reducing agent atom
transfer radical polymerization (SARA ATRP), reversible
addition-fragmentation chain transfer polymerization (RAFT) and
nitroxide-mediated polymerization (NMP) are RDRP methods that have been
reported for vinyl chloride (VC) (co)polymerization. Here, these RDRP
methods are critically discussed from three major standpoints. These are
degree of control over polymerization, limitations and potential
applications on an industrial scale. (C) 2018 Elsevier B.V. All rights
reserved.
BibTeX:
@article{ISI:000452935600002,
  author = {Abreu, Carlos M. R. and Fonseca, Ana C. and Rocha, Nuno M. P. and Guthrie, James T. and Serra, Armenio C. and Coelho, Jorge F. J.},
  title = {Poly(vinyl chloride): current status and future perspectives via reversible deactivation radical polymerization methods},
  journal = {PROGRESS IN POLYMER SCIENCE},
  year = {2018},
  volume = {87},
  pages = {34-69},
  doi = {{10.1016/j.progpolymsci.2018.06.007}}
}
Brett CMA ({2018}), "Perspectives and challenges for self-assembled layer-by-layer biosensor and biomaterial architectures", CURRENT OPINION IN ELECTROCHEMISTRY., DEC, {2018}. Vol. {12}, pp. {21-26}.
Abstract: This review focusses on challenges for biosensor platforms with
self-assembled layer-by-layer (LbL) architectures. Inherent questions
involving construction and characterisation of these assemblies,
self-assembled monolayers and multilayer LbL structures, are discussed.
The preparation of electrochemical biosensors is then addressed in more
detail, especially regarding incorporation of nanomaterials. Future
perspectives for LbL assemblies for electrochemical biosensing are
indicated.
BibTeX:
@article{ISI:000453329900005,
  author = {Brett, Christopher M. A.},
  title = {Perspectives and challenges for self-assembled layer-by-layer biosensor and biomaterial architectures},
  journal = {CURRENT OPINION IN ELECTROCHEMISTRY},
  year = {2018},
  volume = {12},
  pages = {21-26},
  doi = {{10.1016/j.coelec.2018.11.004}}
}
Lopes SMM, Cardoso AL, Lemos A and Pinho e Melo TMVD ({2018}), "Recent Advances in the Chemistry of Conjugated Nitrosoalkenes and Azoalkenes", CHEMICAL REVIEWS., DEC 12, {2018}. Vol. {118}({23}), pp. {11324-11352}.
Abstract: This review aims to present the most recent contributions in the
chemistry of nitrosoalkenes and azoalkenes, highlighting the chemical
behavior that makes them important and versatile building blocks in
organic synthesis. These are heterodienes used in the assembly of a
variety of heterocyclic systems, spanning from five- to seven-membered
heterocycles, as well as for the functionalization of heterocycles.
BibTeX:
@article{ISI:000453488700003,
  author = {Lopes, Susana M. M. and Cardoso, Ana L. and Lemos, Americo and Pinho e Melo, Teresa M. V. D.},
  title = {Recent Advances in the Chemistry of Conjugated Nitrosoalkenes and Azoalkenes},
  journal = {CHEMICAL REVIEWS},
  year = {2018},
  volume = {118},
  number = {23},
  pages = {11324-11352},
  doi = {{10.1021/acs.chemrev.8b00375}}
}
Lourenco A, Arnold J, Gamelas JAF, Cayre OJ and Rasteiro MG ({2018}), "Anionic Polyelectrolytes Synthesized in an Aromatic-Free-Oils Process for Application as Flocculants in Dairy-Industry-Effluent Treatment", INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH., DEC 12, {2018}. Vol. {57}({49}), pp. {16884-16896}.
Abstract: The wastewater generated from many industries contains suspended and
dissolved solids, including organic and inorganic particles, metals, and
other impurities. Direct flocculation is regularly used to neutralize
the charge of the colloidal particles and bridge the destabilized
particles together to form flocs in a cost- and time-effective way. This
work refers to the development of new anionic flocculants (co- and
terpolymers) tailored to be used in dairy-effluent treatment, using a
synthesis process in which new oil phases free of aromatics are applied.
Regarding the terpolymers, anionic polyacrylamides were synthesized in
the presence of three different hydrophobic monomers at different
concentrations. Flocculation performance was evaluated using an effluent
from dairy industry. Results show that the developed polyelectrolytes
are very promising additives for the treatment of the mentioned
effluent. For optimized conditions, 95% turbidity reduction, 44%
chemical-oxygen-demand removal, and 57% total-solids removal were
achieved with only 53 mg/L of flocculant.
BibTeX:
@article{ISI:000453489000031,
  author = {Lourenco, Anita and Arnold, Julien and Gamelas, Jose A. F. and Cayre, Olivier J. and Rasteiro, Maria G.},
  title = {Anionic Polyelectrolytes Synthesized in an Aromatic-Free-Oils Process for Application as Flocculants in Dairy-Industry-Effluent Treatment},
  journal = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH},
  year = {2018},
  volume = {57},
  number = {49},
  pages = {16884-16896},
  doi = {{10.1021/acs.iecr.8b03546}}
}
Ribeiro ACF and Esteso MA ({2018}), "Transport Properties for Pharmaceutical Controlled-Release Systems: A Brief Review of the Importance of Their Study in Biological Systems", BIOMOLECULES., DEC, {2018}. Vol. {8}({4})
Abstract: The goal of this work was to comprehensive study the transport
properties of controlled-release systems for the safe and reliable
delivery of drugs. Special emphasis has been placed on the measurement
of the diffusion of drugs, alone or in combination with carrier
molecules for enhanced solubility and facilitated transport. These
studies have provided detailed comprehensive informationboth kinetic and
thermodynamicfor the design and operation of systems for the controlled
release and delivery of drugs. Cyclodextrins are among the most
important carriers used in these systems. The basis for their popularity
is the ability of these materials to solubilize poorly soluble drugs,
generally resulting in striking increases in their water solubilities.
The techniques used in these investigations include pulse voltammetry,
nuclear magnetic resonance (NMR) and Raman spectroscopy, ultrasonic
relaxation, and dissolution kinetics. Transport in these systems is a
mutual diffusion process involving coupled fluxes of drugs and carrier
molecules driven by concentration gradients. Owing to a strong
association in these multicomponent systems, it is not uncommon for a
diffusing solute to drive substantial coupled fluxes of other solutes,
mixed electrolytes, or polymers. Thus, diffusion data, including
cross-diffusion coefficients for coupled transport, are essential in
order to understand the rates of many processes involving mass transport
driven by chemical concentration gradients, as crystal growth and
dissolution, solubilization, membrane transport, and diffusion-limited
chemical reactions are all relevant to the design of controlled-release
systems. While numerous studies have been carried out on these systems,
few have considered the transport behavior for controlled-release
systems. To remedy this situation, we decided to measure mutual
diffusion coefficients for coupled diffusion in a variety of
drug-carrier solutions. In summary, the main objective of the present
work was to understand the physical chemistry of carrier-mediated
transport phenomena in systems of controlled drug release.
BibTeX:
@article{ISI:000454524200081,
  author = {Ribeiro, Ana C. F. and Esteso, Miguel A.},
  title = {Transport Properties for Pharmaceutical Controlled-Release Systems: A Brief Review of the Importance of Their Study in Biological Systems},
  journal = {BIOMOLECULES},
  year = {2018},
  volume = {8},
  number = {4},
  doi = {{10.3390/biom8040178}}
}
Domingues E, Gomes J, Quina MJ, Quinta-Ferreira RM and Martins RC ({2018}), "Detoxification of Olive Mill Wastewaters by Fenton's Process", CATALYSTS., DEC, {2018}. Vol. {8}({12})
Abstract: Olive mill wastewaters (OMW) constitute an environmental problem
affecting mainly Mediterranean Sea area countries where the olive mill
industry is a very important economic sector. The strong impact and
management issues of these effluents are mainly due to their
seasonality, localized production, and high organic load with high toxic
features and low biodegradability. As the olive oil industry is highly
water demanding, the search for suitable water recovery strategies
requires the development and optimization of advanced treatment
technologies. The classical Fenton's process is an interesting
alternative, as it operates at room conditions of pressure and
temperature. However, it shows some drawbacks, such as the generation of
iron sludges, which require further management. Nevertheless, because of
its features that make it industrially desirable, overcoming these
limitations has been the focus of researchers in the last years. Bearing
this in mind, this paper focuses on the recent research regarding OMW
treatment using Fenton's process. The use of Fenton's peroxidation
treatment at homogenous, heterogeneous, and photo-aided conditions is
analysed. The use of solid catalysts may be an interesting way to avoid
sludge formation. Light-driven Fenton can also reduce the amount of iron
needed for effective degradation. Moreover, Fenton's process integration
in combined treatment schemes is discussed. Finally, remarks regarding
its application at full scale are given.
BibTeX:
@article{ISI:000454711500094,
  author = {Domingues, Eva and Gomes, Joao and Quina, Margarida J. and Quinta-Ferreira, Rosa M. and Martins, Rui C.},
  title = {Detoxification of Olive Mill Wastewaters by Fenton's Process},
  journal = {CATALYSTS},
  year = {2018},
  volume = {8},
  number = {12},
  doi = {{10.3390/catal8120662}}
}
Pereira V, Leca JM, Gaspar JM, Pereira AC and Marques JC ({2018}), "Rapid Determination of Sotolon in Fortified Wines Using a Miniaturized Liquid-Liquid Extraction Followed by LC-MS/MS Analysis", JOURNAL OF ANALYTICAL METHODS IN CHEMISTRY.
Abstract: Sotolon (4,5-dimethyl-3-hydroxy-2,5-dihydrofuran-2-one) is a powerful
odorant usually pointed out as being responsible not only for the
characteristic curry notes of the finest fortified wines but also for
the off-flavour notes in prematurely oxidized white wines. Most methods
reported in literature for quantifying sotolon in wines are quite
laborious and use large volumes of organic solvents. Thus, in the
present study, the development of a simple, fast, and
environment-friendly method for the quantification of sotolon in
fortified wine is herein presented. The proposed method uses a
single-step liquid-liquid extraction followed by RP-LC-MS/MS and was
optimized using a full factorial design. The method showed good
linearity (R-2 = 0.9999), intra- and interday precision lower than 10%
RSD, recovery of about 95 and high sensitivity (LOQ of 0.04g/L). The
method was applied to analyse 44 fortified wines from different styles
(from dry to sweet wines) and ages (3-115years old), and it was found
that it covers the concentration range usually found for this compound
in this kind of alcoholic beverages, which was found to be within
6.3-810g/L. Thus, it can be concluded that this method can be used as an
accurate tool for the rapid analysis of sotolon, since the early stages
of its formation up to long ageing periods.
BibTeX:
@article{ISI:000454803100001,
  author = {Pereira, Vanda and Leca, Joao M. and Gaspar, Joao M. and Pereira, Ana C. and Marques, Jose C.},
  title = {Rapid Determination of Sotolon in Fortified Wines Using a Miniaturized Liquid-Liquid Extraction Followed by LC-MS/MS Analysis},
  journal = {JOURNAL OF ANALYTICAL METHODS IN CHEMISTRY},
  year = {2018},
  doi = {{10.1155/2018/4393040}}
}
Padrela L, Rodrigues MA, Duarte A, Dias AMA, Braga MEM and de Sousa HC ({2018}), "Supercritical carbon dioxide-based technologies for the production of drug nanoparticles/nanocrystals - A comprehensive review", ADVANCED DRUG DELIVERY REVIEWS., JUN, {2018}. Vol. {131}, pp. {22-78}.
Abstract: Low drug bioavailability, which is mostly a result of poor aqueous drug
solubilities and of inadequate drug dissolution rates, is one of the
most significant challenges that pharmaceutical companies are currently
facing, since this may limit the therapeutic efficacy of marketed drugs,
or even result in the discard of potential highly effective drug
candidates during developmental stages. Two of the main approaches that
have been implemented in recent years to overcome poor drug
solubility/dissolution issues have frequently involved drug particle
size reduction (i.e., micronization/nanonization) and/or the
modification of some of the physicochemical and structural properties of
poorly water soluble drugs. A large number of particle engineering
methodologies have been developed, tested, and applied in the synthesis
and control of particle size/particle-size distributions,
crystallinities, and polymorphic purities of drug micro- and
nano-particles/crystals. In recent years pharmaceutical processing using
supercritical fluids (SCF), in general, and supercritical carbon dioxide
(scCO(2)), in particular, have attracted a great attention from the
pharmaceutical industry. This is mostly due to the several well-known
advantageous technical features of these processes, as well as to other
increasingly important subjects for the pharmaceutical industry, namely
their ``green'', sustainable, safe and ``environmentally-friendly''
intrinsic characteristics.
In this work, it is presented a comprehensive state-of-the-art review on
scCO(2)-based processes focused on the formation and on the control of
the physicochemical, structural and morphological properties of
amorphous/crystalline pure drug nanoparticles. It is presented and
discussed the most relevant scCO(2), scCO(2)-based fluids and drug
physicochemical properties that are pertinent for the development of
successful pharmaceutical products, namely those that are critical in
the selection of an adequate scCO(2)-based method to produce pure drug
nanoparticles/nanocrystals. scCO(2)-based nanoparticle formation
methodologies are classified in three main families, and in terms of the
most important role played by scCO(2) in particle formation processes:
as a solvent; as an antisolvent or a co-antisolvent; and as a ``high
mobility'' additive (a solute, a co-solute, or a co-solvent). Specific
particle formation methods belonging to each one of these families are
presented, discussed and compared. Some selected amorphous/crystalline
drug nanoparticles that were prepared by these methods are compiled and
presented, namely those studied in the last 10-15 years. A special
emphasis is given to the formation of drug cocrystals. It is also
discussed the fundamental knowledge and the main mechanisms in which the
scCO(2)-based particle formation methods rely on, as well as the current
status and urgent needs in terms of reliable-experimental data and of
robust modeling approaches. Other addressed and discussed topics include
the currently available and the most adequate physicochemical,
morphological and biological characterization methods required for pure
drug nanoparticles/nanocrystals, some of the current nanometrology and
regulatory issues associated to the use of these methods, as well as
some scale-up, post-processing and pharmaceutical regulatory subjects
related to the industrial implementation of these scCO(2)-based
processes. Finally, it is also discussed the current status of these
techniques, as well as their future major perspectives and opportunities
for industrial implementation in the upcoming years. (C) 2018 Published
by Elsevier B.V.
BibTeX:
@article{ISI:000455076700003,
  author = {Padrela, Luis and Rodrigues, Miguel A. and Duarte, Andreia and Dias, Ana M. A. and Braga, Mara E. M. and de Sousa, Herminio C.},
  title = {Supercritical carbon dioxide-based technologies for the production of drug nanoparticles/nanocrystals - A comprehensive review},
  journal = {ADVANCED DRUG DELIVERY REVIEWS},
  year = {2018},
  volume = {131},
  pages = {22-78},
  doi = {{10.1016/j.addr.2018.07.010}}
}
Pinheiro CT, Pais RF, Quina MJ and Gando-Ferreira LM ({2018}), "Regeneration of waste lubricant oil with distinct properties by extraction-flocculation using green solvents", JOURNAL OF CLEANER PRODUCTION., NOV 1, {2018}. Vol. {200}, pp. {578-587}.
Abstract: This work aims to study the removal of contaminants from waste
lubricating oil (WLO) with distinct properties by solvent extraction to
recover the base oil. 1-Butanol and methyl ethyl ketone (MEK) were
selected as green solvents. Three WLO samples (class A, B, and C) with
substantially different properties were considered. Class A is the most
common type of WLO; Class B corresponds to mineral oil with low level of
contaminants (e.g. oxidation products and additives); Class C is mainly
constituted by synthetic ester base oils. The analysis involved the
response surface methodology and the desirability function to model two
response variables (Yield and percent sludge removal - PSR) and to find
the best operating conditions for the most influential factors
(solvent/oil ratio and KOH dosage). The rates of contaminant removal
were very dependent on the type of WLO. The maximum PSR achieved were
8.5 and 6.5% using 1-Butanol for class A and C oils, respectively,
while 6.3 and 4.7% were observed for MEK. Thus, 1-Butanol is the most
efficient extracting agent than MEK for both classes A and C. The
extraction process was not effective for class B (PSR approximate to
0, and this oil can bypass the deasphalting stage, saving materials
and energy. The addition of KOH as flocculation agent in class C was
less effective than to other classes due to the saponifiable matter
content in the oil. However, the solvent extraction is a suitable
treatment route for the regeneration of synthetic ester-based oils
(class C). Reasonably accurate models regarding the response variables
were obtained for both solvents and class A and C oils. Considering
desirability functions, a solvent/oil ratio of 5 w/w and KOH dosage of
1.5 or 2 g/L were found as optimal conditions. (C) 2018 Elsevier Ltd.
All rights reserved.
BibTeX:
@article{ISI:000455168900003,
  author = {Pinheiro, Carolina T. and Pais, Rodrigo F. and Quina, Margarida J. and Gando-Ferreira, Licinio M.},
  title = {Regeneration of waste lubricant oil with distinct properties by extraction-flocculation using green solvents},
  journal = {JOURNAL OF CLEANER PRODUCTION},
  year = {2018},
  volume = {200},
  pages = {578-587},
  doi = {{10.1016/j.jclepro.2018.07.282}}
}
Mendes M, Sousa JJ, Pais A and Vitorino C ({2018}), "Targeted Theranostic Nanoparticles for Brain Tumor Treatment", PHARMACEUTICS., DEC, {2018}. Vol. {10}({4})
Abstract: The poor prognosis and rapid recurrence of glioblastoma (GB) are
associated to its fast-growing process and invasive nature, which make
difficult the complete removal of the cancer infiltrated tissues.
Additionally, GB heterogeneity within and between patients demands a
patient-focused method of treatment. Thus, the implementation of
nanotechnology is an attractive approach considering all anatomic issues
of GB, since it will potentially improve brain drug distribution, due to
the interaction between the blood-brain barrier and nanoparticles (NPs).
In recent years, theranostic techniques have also been proposed and
regarded as promising. NPs are advantageous for this application, due to
their respective size, easy surface modification and versatility to
integrate multiple functional components in one system. The design of
nanoparticles focused on therapeutic and diagnostic applications has
increased exponentially for the treatment of cancer. This dual approach
helps to understand the location of the tumor tissue, the
biodistribution of nanoparticles, the progress and efficacy of the
treatment, and is highly useful for personalized medicine-based
therapeutic interventions. To improve theranostic approaches, different
active strategies can be used to modulate the surface of the
nanotheranostic particle, including surface markers, proteins, drugs or
genes, and take advantage of the characteristics of the microenvironment
using stimuli responsive triggers. This review focuses on the different
strategies to improve the GB treatment, describing some cell surface
markers and their ligands, and reports some strategies, and their
efficacy, used in the current research.
BibTeX:
@article{ISI:000455853800019,
  author = {Mendes, Maria and Sousa, Joao Jose and Pais, Alberto and Vitorino, Carla},
  title = {Targeted Theranostic Nanoparticles for Brain Tumor Treatment},
  journal = {PHARMACEUTICS},
  year = {2018},
  volume = {10},
  number = {4},
  doi = {{10.3390/pharmaceutics10040181}}
}
Jorge AF and Eritja R ({2018}), "Overview of DNA Self-Assembling: Progresses in Biomedical Applications", PHARMACEUTICS., DEC, {2018}. Vol. {10}({4})
Abstract: Molecular self-assembling is ubiquitous in nature providing structural
and functional machinery for the cells. In recent decades, material
science has been inspired by the nature's assembly principles to create
artificially higher-order structures customized with therapeutic and
targeting molecules, organic and inorganic fluorescent probes that have
opened new perspectives for biomedical applications. Among these novel
man-made materials, DNA nanostructures hold great promise for the
modular assembly of biocompatible molecules at the nanoscale of multiple
shapes and sizes, designed via molecular programming languages. Herein,
we summarize the recent advances made in the designing of DNA
nanostructures with special emphasis on their application in biomedical
research as imaging and diagnostic platforms, drug, gene, and protein
vehicles, as well as theranostic agents that are meant to operate
in-cell and in-vivo.
BibTeX:
@article{ISI:000455853800106,
  author = {Jorge, Andreia F. and Eritja, Ramon},
  title = {Overview of DNA Self-Assembling: Progresses in Biomedical Applications},
  journal = {PHARMACEUTICS},
  year = {2018},
  volume = {10},
  number = {4},
  doi = {{10.3390/pharmaceutics10040268}}
}
Abreu CMR, Fonseca AC, Rocha NMP, Guthrie JT, Serra AC and Coelho JFJ ({2018}), "Reversible Deactivation Radical Polymerization of Vinyl Chloride", In REVERSIBLE DEACTIVATION RADICAL POLYMERIZATION, VOL 2: MECHANISMS AND SYNTHETIC METHODOLOGIES. Vol. {1284}, pp. {227-261}.
Abstract: Poly(vinyl chloride) (PVC) is one of the higher consumed polymers (more
than 40 million tons per year) and can only be prepared on an industrial
scale by free-radical polymerization (FRP). Several intrinsic
limitations of FRP have triggered interest in synthesizing this polymer
by reversible deactivation radical polymerization (RDRP) methods.
Despite the many achievements that have been made, the RDRP of
nonactivated monomers, such as vinyl chloride (VC), presents several
challenges to the scientific community. Several features of VC make its
control by RDRP techniques particularly difficult. The most recent
developments on RDRP of VC are critically discussed.
BibTeX:
@inproceedings{ISI:000456766500010,
  author = {Abreu, Carlos M. R. and Fonseca, Ana C. and Rocha, Nuno M. P. and Guthrie, James T. and Serra, Armenio C. and Coelho, Jorge F. J.},
  editor = {Matyjaszewski, K and Gao, H and Sumerlin, BS and Tsarevsky, NV},
  title = {Reversible Deactivation Radical Polymerization of Vinyl Chloride},
  booktitle = {REVERSIBLE DEACTIVATION RADICAL POLYMERIZATION, VOL 2: MECHANISMS AND SYNTHETIC METHODOLOGIES},
  year = {2018},
  volume = {1284},
  pages = {227-261},
  note = {American-Chemical-Society Symposium on Controlled Radical Polymerization / 254th ACS National Meeting, Washington, DC, AUG 20-24, 2017}
}
Dias LD, Goncalves KHE, Queiroz JE, Verde GMV and Aquino GLB ({2018}), "An eco-friendly and alternative method of forced degradation of fluoroquinolone drugs by microwave irradiation: a new application for analytical eco-scale", JOURNAL OF MICROWAVE POWER AND ELECTROMAGNETIC ENERGY. Vol. {52}({3}), pp. {162-181}.
Abstract: Forced degradation studies are essential to determine the drug
stability, elucidate the main degradation routes, and monitor the
degradation products in qualitative/quantitative terms. Over the years,
the pharmaceutical industry has been using a traditional and
conventional method that employs a stove as the heating source; this
requires a lengthy process and high energy. Recently, a new forced
degradation method using modern microwave reactors has been reported as
a greener, more economical and efficient alternative. The present work
reports for the first time degradation of fluoroquinolone drugs
(levofloxacin and norfloxacin) under microwave irradiation. Also for the
first time, it presents the utilization of analytical eco-scale as a
novel comprehensive approach to evaluating the greenness of analytical
methodology for studies on the forced degradation. The objective of this
study was to design and validate a forced degradation method assisted by
microwave irradiation, alongside a conventional stress degradation
study, and to compare the two methods. Microwave irradiation showed
excellent performance as it yielded similar amounts of specific
degradation products for both drugs, equivalent to what is produced in
the conventional procedure. Therefore, there were some advantages to the
new eco-friendly degradation method with respect to the significantly
reduced time (72 times), energy (360 times), reagents and waste.
BibTeX:
@article{ISI:000457098400002,
  author = {Dias, Lucas D. and Goncalves, Kairo H. E. and Queiroz, Jaqueline E. and Verde, Giuliana M. Vila and Aquino, Gilberto L. B.},
  title = {An eco-friendly and alternative method of forced degradation of fluoroquinolone drugs by microwave irradiation: a new application for analytical eco-scale},
  journal = {JOURNAL OF MICROWAVE POWER AND ELECTROMAGNETIC ENERGY},
  year = {2018},
  volume = {52},
  number = {3},
  pages = {162-181},
  doi = {{10.1080/08327823.2018.1494470}}
}
Amador A, Fernandes FP, Santos LO, Romanenko A and Rocha AMAC ({2018}), "Parameter Estimation of the Kinetic alpha-Pinene Isomerization Model Using the MCSFilter Algorithm", In COMPUTATIONAL SCIENCE AND ITS APPLICATIONS (ICCSA 2018), PT II. Vol. {10961}({II}), pp. {624-636}.
Abstract: This paper aims to illustrate the application of a derivative-free
multistart algorithm with coordinate search filter, designated as the
MCSFilter algorithm. The problem used in this study is the parameter
estimation problem of the kinetic alpha-pinene isomerization model. This
is a well known nonlinear optimization problem (NLP) that has been
investigated as a case study for performance testing of most derivative
based methods proposed in the literature. Since the MCSFilter algorithm
features a stochastic component, it was run ten times to solve the NLP
problem. The optimization problem was successfully solved in all the
runs and the optimal solution demonstrates that the MCSFilter provides a
good quality solution.
BibTeX:
@inproceedings{ISI:000460242600044,
  author = {Amador, Andreia and Fernandes, Florbela P. and Santos, Lino O. and Romanenko, Andrey and Rocha, Ana Maria A. C.},
  editor = {Gervasi, O and Murgante, B and Misra, S and Stankova, E and Torre, CM and Rocha, AMAC and Taniar, D and Apduhan, BO and Tarantino, E and Ryu, Y},
  title = {Parameter Estimation of the Kinetic alpha-Pinene Isomerization Model Using the MCSFilter Algorithm},
  booktitle = {COMPUTATIONAL SCIENCE AND ITS APPLICATIONS (ICCSA 2018), PT II},
  year = {2018},
  volume = {10961},
  number = {II},
  pages = {624-636},
  note = {18th International Conference on Computational Science and Its Applications (ICCSA), Monash Univ, Caulfield Campus, Melbourne, AUSTRALIA, JUL 02-05, 2018},
  doi = {{10.1007/978-3-319-95165-2\_44}}
}
Basso J, Miranda A, Nunes S, Cova T, Sousa J, Vitorino C and Pais A ({2018}), "Hydrogel-Based Drug Delivery Nanosystems for the Treatment of Brain Tumors", GELS., SEP, {2018}. Vol. {4}({3})
Abstract: Chemotherapy is commonly associated with limited effectiveness and
unwanted side effects in normal cells and tissues, due to the lack of
specificity of therapeutic agents to cancer cells when systemically
administered. In brain tumors, the existence of both physiological
barriers that protect tumor cells and complex resistance mechanisms to
anticancer drugs are additional obstacles that hamper a successful
course of chemotherapy, thus resulting in high treatment failure rates.
Several potential surrogate therapies have been developed so far. In
this context, hydrogel-based systems incorporating nanostructured drug
delivery systems (DDS) and hydrogel nanoparticles, also denoted
nanogels, have arisen as a more effective and safer strategy than
conventional chemotherapeutic regimens. The former, as a local delivery
approach, have the ability to confine the release of anticancer drugs
near tumor cells over a long period of time, without compromising
healthy cells and tissues. Yet, the latter may be systemically
administered and provide both loading and targeting properties in their
own framework, thus identifying and efficiently killing tumor cells.
Overall, this review focuses on the application of hydrogel matrices
containing nanostructured DDS and hydrogel nanoparticles as potential
and promising strategies for the treatment and diagnosis of glioblastoma
and other types of brain cancer. Some aspects pertaining to
computational studies are finally addressed.
BibTeX:
@article{ISI:000461141200007,
  author = {Basso, Joao and Miranda, Ana and Nunes, Sandra and Cova, Tania and Sousa, Joao and Vitorino, Carla and Pais, Alberto},
  title = {Hydrogel-Based Drug Delivery Nanosystems for the Treatment of Brain Tumors},
  journal = {GELS},
  year = {2018},
  volume = {4},
  number = {3},
  doi = {{10.3390/gels4030062}}
}
Alves L, Medronho B, Filipe A, Antunes FE, Lindman B, Topgaard D, Davidovich I and Talmon Y ({2018}), "New Insights on the Role of Urea on the Dissolution and Thermally-Induced Gelation of Cellulose in Aqueous Alkali", GELS., DEC, {2018}. Vol. {4}({4})
Abstract: The gelation of cellulose in alkali solutions is quite relevant, but
still a poorly understood process. Moreover, the role of certain
additives, such as urea, is not consensual among the community.
Therefore, in this work, an unusual set of characterization methods for
cellulose solutions, such as cryo-transmission electronic microscopy
(cryo-TEM), polarization transfer solid-state nuclear magnetic resonance
(PTssNMR) and diffusion wave spectroscopy (DWS) were employed to study
the role of urea on the dissolution and gelation processes of cellulose
in aqueous alkali. Cryo-TEM reveals that the addition of urea generally
reduces the presence of undissolved cellulose fibrils in solution. These
results are consistent with PTssNMR data, which show the reduction and
in some cases the absence of crystalline portions of cellulose in
solution, suggesting a pronounced positive effect of the urea on the
dissolution efficiency of cellulose. Both conventional mechanical
macrorheology and microrheology (DWS) indicate a significant delay of
gelation induced by urea, being absent until ca. 60 degrees C for a
system containing 5wt % cellulose, while a system without urea gels at
a lower temperature. For higher cellulose concentrations, the samples
containing urea form gels even at room temperature. It is argued that
since urea facilitates cellulose dissolution, the high entanglement of
the cellulose chains in solution (above the critical concentration,
C*) results in a strong three-dimensional network.
BibTeX:
@article{ISI:000461141800008,
  author = {Alves, Luis and Medronho, Bruno and Filipe, Alexandra and Antunes, Filipe E. and Lindman, Bjorn and Topgaard, Daniel and Davidovich, Irina and Talmon, Yeshayahu},
  title = {New Insights on the Role of Urea on the Dissolution and Thermally-Induced Gelation of Cellulose in Aqueous Alkali},
  journal = {GELS},
  year = {2018},
  volume = {4},
  number = {4},
  doi = {{10.3390/gels4040087}}
}
Yang W-T, Blue J, Roussy A, Reis MS and Pinaton J ({2018}), "VIRTUAL METROLOGY MODELING BASED ON GAUSSIAN BAYESIAN NETWORK", In 2018 WINTER SIMULATION CONFERENCE (WSC). , pp. {3574-3582}.
Abstract: For the past decades, Virtual Metrology (VM) has been widely studied and
covered in the literature for semiconductor industries where cycle time
is a critical aspect and the elimination of non-productive metrology
measurements is expected to significantly contribute to its reduction. A
wide variety of approaches has been proposed but not effectively
implemented. An ideal VM model should be able to provide accurate
predictions and to reveal the hidden relationship among
production/process factors. For this aim, we employ the Gaussian
Bayesian Network (GBN) to investigate the implicit relationship not only
between the metrology and the control factors but also among the
production/process parameters. Instead of working purely as a black-box
data-driven methodology, GBN enables the flexibility to integrate domain
knowledge through the corresponding connected graph. The effectiveness
of proposed approach is validated using real industrial data from a
Chemical-Mechanical Polishing (CMP) process.
BibTeX:
@inproceedings{ISI:000461414103069,
  author = {Yang, Wei-Ting and Blue, Jakey and Roussy, Agnes and Reis, Marco S. and Pinaton, Jacques},
  title = {VIRTUAL METROLOGY MODELING BASED ON GAUSSIAN BAYESIAN NETWORK},
  booktitle = {2018 WINTER SIMULATION CONFERENCE (WSC)},
  year = {2018},
  pages = {3574-3582},
  note = {Winter Simulation Conference (WSC), Gothenburg, SWEDEN, DEC 09-12, 2018}
}
Costa D, Valente AJM and Queiroz J ({2018}), "DNA-Based Hydrogels: An Approach for Multifunctional Bioapplications", In HYDROGELS: RECENT ADVANCES. , pp. {339-356}.
Abstract: DNA-based networks have attracted significant interest in the last
decades, due to its hydrophilicity, biocompatibility and stimuli
responsiveness. These characteristics make them very suitable for a
variety of applications in the biomedical field. In this context,
relevant advances on the design and formulation of DNA-based systems as
technological devices to be used in clinical applications have been
accomplished. In the last few years, particular attention has been
focused on the plasmid DNA (pDNA) hydrogels. Biocompatible pDNA gel
networks were synthesized by a cross-linking reaction. In order to
enhance transfection efficiency and targeting of the systems,
transferrin has been included in the protocol of hydrogels preparation.
All developed carriers are photodegradable which opens the possibility
for the sustained and controlled delivery of different plasmids and
anticancer drugs. The cancer treatment approach based on the combination
of chemotherapy and specific gene delivery demonstrated to possess
stronger ability to weaken the growth and proliferation of tumour cells.
The effect is enhanced when transferrin is present in the pDNA
hydrogels. This finding is a great achievement and instigates further
research focused on the generation of new vectors for the delivery of
biopharmaceuticals contributing for the evolution of cancer therapy.
BibTeX:
@incollection{ISI:000461937000014,
  author = {Costa, Diana and Valente, Artur J. M. and Queiroz, Joao},
  editor = {Thakur, VK and Thakur, MK},
  title = {DNA-Based Hydrogels: An Approach for Multifunctional Bioapplications},
  booktitle = {HYDROGELS: RECENT ADVANCES},
  year = {2018},
  pages = {339-356},
  doi = {{10.1007/978-981-10-6077-9\_13}}
}