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LCA

Laboratory for Advanced Computing

Publications and Scientific Papers

Publications

2019

  1. Rita Fernandes de Carvalho, Md Nazmul Azim Beg, Pedro Lopes, "Experimental and Numerical Characterisation of a Jet Impingement on a Pool". 38th IAHR World Congress Panama City, Panama, September 2019

  2. Md Nazmul Azim Beg , Rita F. Carvalho, Jorge Leandro, "Effect of manhole molds and inlet alignment on the hydraulics of circular manhole at changing surcharge"Urban Water Journal 16, 33-34, 2019

  3. A.G. Marinopoulos and P.M. Gordo, "Zr vacancies and their complexes with hydrogen in monoclinic zirconia: formation energies and positron lifetimes",
    Physica Scripta  (2019), DOI: 10.1088/1402-4896/ab56cd

  4. A.G. Marinopoulos, "First-principles study of the formation energies and positron lifetimes of vacancies in the Yttrium-Aluminum Garnet", Eur. Physical Journal B 92, 242 (2019).

  5. A. G. Marinopoulos, "Positron lifetimes of bare and hydrogenated zirconium vacancies in cubic yttria-stabilized zirconia: an ab initio study", J. Phys.: Condens. Matter 31, 315503. (2019)

  6. Tabudravu, Jioji N., Pellissier, Léonie, Smith, Alan James, Subko, Karolina, Autréau, Caroline, Feussner, Klaus, Hardy, David, Butler, Daniel, Kidd, Richard, Milton, Edward J., Deng, Hai, Ebel, Rainer, Salonna, Marika, Gissi, Carmela, Montesanto, Federica, Kelly, Sharon M., Milne, Bruce F., Cimpan, Gabriela, Jaspars, Marcel, "LC-HRMS-Database Screening Metrics for Rapid Prioritization of Samples to Accelerate the Discovery of Structurally New Natural Products",
    Journal of Natural Products 82, 211-220, (2019)

  7. Preciado-Rivas,María Rosa  and Mowbray,Duncan John  and Lyon,Keenan  and Larsen,Ask Hjorth  and Milne,Bruce Forbes,
    "Optical excitations of chlorophyll a and b monomers and dimers",
    The Journal of Chemical Physics 151, 174102, (2019)

  8. Tânia F. Cova and Bruce F. Milne and Alberto A.C.C. Pais,"Host flexibility and space filling in supramolecular complexation of cyclodextrins: A free-energy-oriented approach",Carbohydrate Polymers 205, 42 - 54 (2019)

  9. Neves, M. C.;  Filipe, H. A. L.;  Reis, R. L.;  Prates Ramalho, J. P.;  Coreta-Gomes, F.;  Moreno, M. J.; Loura, L. M. S., "Interaction of Bile Salts With Lipid Bilayers: An Atomistic Molecular Dynamics Study", Frontiers in physiology 2019, 10 (393).

  10. Filipe, H. A. L.;  Pokorná, Š.;  Hof, M.;  Amaro, M.; Loura, L. M. S.,
    "Orientation of nitro-group governs the fluorescence lifetime of nitrobenzoxadiazole (NBD)-labeled lipids in lipid bilayers", Phys. Chem. Chem. Phys. 2019, 21 (4), 1682-1688

  11. Wanderson S. Jesus, Jorge M. C. Marques, Frederico V. Prudente, Francisco B. Pereira, "Exploring the first-shell and second-shell structures arising in the microsolvation of Li+ by rare gases", Int J Quantum Chem. 2019;119:e25860.

  12. F. G. A. Estrada, J. M. C. Marques, and A. J. M. Valente,"Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water"
    Chemistry Open 8, 438-446 (2019)
    Open Access DOI: 10.1002/open.201800293

  13. Wanderson S. Jesus, Frederico V. Prudente and Jorge M. C. Marques, "Microsolvation of Li+ in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters", J. Phys. Chem. A 2019, 123, 2867−2873

  14. M. Bartolomei, F. Pirani and J. M. C. Marques, "Aggregation enhancement of coronene molecules by seeding with alkali-metal ions", Phys.Chem.Chem.Phys., 2019, 21, 16005

  15. Matti Knaapila, Beverly Stewart, Vasil M. Garamus, M. Luísa Ramos, Pedro F. Cruz, Rui M. M. Brito, Lícinia L. G. Justino, Rui Fausto, Connor Napierala, Michael Forster,
    Hugh D. Burrows, Ullrich Scherf, “Poly(9-undecyl-9-methyl-fluorene) and Poly(9-pentadecyl-9-methylfluorene): Synthesis, Solution Structure, and Effect of Side Chain Asymmetry on Aggregation Behavior”, JOURNAL OF POLYMER SCIENCE, PART B: POLYMER PHYSICS, 57 (2019), 57, 826–837.

  16. M.M. Rodrigo, M.A. Esteso, L.M.P. Veríssimo, C.M. Romero, M.L. Ramos, L.L.G. Justino, H.D. Burrows, A.C.F. Ribeiro, “Diffusion and structural behaviour of the DL-2-aminobutyric acid”, J. Chem. Thermodynamics 135 (2019) 60–67.

  17. Orlando Oliveira, Paulo J. Silva, "Finite Temperature Landau Gauge Lattice Quark Propagator", Eur. Phys. J. C79 (2019) no.9, 793

  18. Helena Pais, Francesca Gulminelli, Constança Providência, Gerd Röpke,"Full distribution of clusters with universal couplings and in-medium effects", Phys.Rev. C99 (2019) no.5, 055806

  19. Constança Providência, Morgan Fortin, Helena Pais, Aziz Rabhi, "Hyperonic stars and the symmetry energy",Front. Astron. Space Sci., 26 March 2019

  20. J. Baltazar, J.A.C. Falcão de Campos, J. Bosschers, D. Rijpkema, "Recent Development in Computational Methods for the Analysis of Ducted Propellers in Open Water",Journal of Ship Research, 2019.

  21. G. E. Elsinga, and C. B. da Silva, "How the turbulent/non-turbulent interface is different from internal turbulence", J. Fluid Mech. (2019), vol. 866, pp. 216-238.
    (Open Access)  https://doi.org/10.1017/jfm.2019.85

  22. Tomoaki Watanabe, Carlos B. da Silva and Koji Nagata,"Non-dimensional energy dissipation rate near the turbulent/non-turbulent interfacial layer in
    free shear flows and shear free turbulence",J. Fluid Mech. (2019), vol. 875, pp. 321-344. 

  23. Pereira, Filipe S. ; Eca, Luis ; Vaz, Guilherme, "Simulation of Wingtip Vortex Flows with Reynolds-Averaged Navier-Stokes and Scale-Resolving Simulation Methods"
    AIAA JOURNAL 57, 932-948 (2019)

  24. Pereira, Filipe S. ; Eca, Luis ; Vaz, Guilherme,"On the simulation of the flow around a circular cylinder at Re=140, 000",INTERNATIONAL JOURNAL OF HEAT AND FLUID FLOW 76, 40-56 (2019)

  25. Pereira, Filipe S. ; Vaz, Guilherme ; Eca, Luis, "Evaluation of RANS and SRS methods for simulation of the flow around a circular cylinder in the sub-critical regime", OCEAN ENGINEERING 186 (2019)

  26. Pereira, Filipe S. ; Eca, Luis ; Vaz, Guilherme, "Application of second-moment closure to statistically steady flows of practical interest", OCEAN ENGINEERING 189 (2019)

  27. Jorge Pereira, Leandro Ricardo, Miguel Luís, Carlos Senna, and Susana Sargento.
    "Assessing the reliability of fog computing for smart mobility applications in vanets" ,Future Generation Computer Systems, 94:317 – 332, 2019, https://doi.org/10.1016/j.future.2018.11.043

2018

  1. Abouali, A; Raposo, J.R; Viegas, D.X. "The role of the terrain-modified wind on driving the fire behaviour over hills - an Experimental and Numerical Analysis",       Presented at the Advances in forest fire research. Coimbra, 2018. https://doi.org/10.14195/978-989-26-16-506_75

  2. A. G. Marinopoulos, R.C. Vilao, H.V. Alberto, J.M. Gil, "Electronic structure and migration of interstitial hydrogen in the rutile phase of TiO", J. Phys.: Condens. Matter 30, 425503 (2018)

  3. Silva, Jaime and Milne, Bruce F. and Nogueira, Fernando, "Theoretical Investigation of Single-Molecule Sensing Using Nanotube-Enhanced Circular Dichroism",The Journal of Physical Chemistry A 122, 5666-5670 (2018)

  4. Cova, Tânia F. G. G. and Milne, Bruce F. and Nunes, Sandra C. C. and Pais, Alberto A. C. C.,"Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes",Macromolecules 51, 2732-2741, (2018)

  5. Osorio, Luis F. B., Carvalho, Samir A., Silva, Edson F. da, Fraga, Carlos A. M., Wardell, Solange M. S. V., Milne, Bruce F., Wardell, James L., Harrison, William T. A.,"Different molecular conformations in the crystal structures of three 5-nitroimidazolyl derivatives",Acta Crystallographica Section E 74, 380-384, (2018)

  6. Machado, F., Sales, F., Santos, C. et al. A knowledge discovery methodology from EEG data for cyclic alternating pattern detection. BioMed Eng OnLine 17, 185 (2018)

  7. L. Cruzeiro,"Protein Folding in vivo: from Anfinsen back to Levinthal", in: Archilla J., Palmero F., Lemos M., S\'anchez-Rey B., Casado-Pascual J. (eds) Nonlinear Systems, Vol. 2. Understanding Complex Systems. (2018) Springer, Cham, pp.3-38

  8. S.G. Rodrigues, A.A.C.C. Pais, J.M.C. Marques, "Two-dimensional clusters from the self-assembly of oppositely charged particles", Chemical Physics Letters 706 (2018) 586–593

  9. Liliana M. Martelo, Sofia M. Fonseca, Ana T. Marques, Hugh D. Burrows, Artur J. M. Valente, Licinia L. G. Justino, Ullrich Scherf, Swapna Pradhan, Qiu Song, “Effects of Charge Density on Photophysics and Aggregation Behavior of Anionic Fluorene-Arylene Conjugated Polyelectrolytes”, Polymers, 10 (2018) 258.

  10. Luis M. P. Verissimo, M. Luísa Ramos, Licínia L. G. Justino, Hugh D. Burrows, Pedro F. Cruz, A. M. T. D. P. V. Cabral, F. J. B. Veiga, M. A. Esteso, Ana C. F. Ribeiro, “The Structure and Diffusion Behaviour of the 1:1 Copper(II) Complex of Ethambutol in Aqueous Solution”, Journal of Molecular Liquids, 262 (2018) 63-70. 

  11. Sara S. M. Fernandes, Michael Belsley, Ana I. Pereira, Dzmitry Ivanou, Adélio Mendes, Licínia L. G. Justino, Hugh D. Burrows, and M. Manuela M. Raposo, “Push-pull N,N-Diphenylhydrazones Bearing Bithiophene or Thienothiophene Spacers as NLO Second Harmonic Generators and as Photosensitizers for Nanocrystalline TiO2 DSSCs”, ACS OMEGA, 3 (2018) 12893−12904. 

  12. Attilio Cucchieri, David Dudal , Tereza Mendes , Orlando Oliveira , Martin Roelfs , Paulo J. Silva, "Faddeev-Popov Matrix in Linear Covariant Gauge: First Results", Phys.Rev. D98 (2018) no.9, 091504

  13. David Dudal, Orlando Oliveira, Paulo J. Silva , "High precision statistical Landau gauge lattice gluon propagator computation vs. the Gribov–Zwanziger approach", Annals Phys. 397 (2018) 351-36402

  14. J. Baltazar, D. Rijpkema, J.A.C. Falcão de Campos, "On the Use of the \gamma-Re_\theta_t Transition Model for the Prediction of the Propeller Performance at Model-Scale", Ocean Engineering, Vol. 170, pp. 6-19, 2018.

  15. J. Baltazar, D. Rijpkema, J.A.C. Falcão de Campos,"Prediction of the Open-Water Performance of Ducted Propellers with a Panel Method", Journal of Marine Science and Engineering, Vol. 6, 2018.

  16. Tiago S. Silva, Marco Zecchetto and Carlos B. da Silva, "The scaling of the turbulent/non-turbulent interface at high Reynolds numbers", J. Fluid Mech. (2018), vol. 843, pp. 156-179. 

  17. Pereira, F. S. ; Vaz, G. ; Eca, L.,"Simulation of the flow around a circular cylinder at Re=3900 with Partially-Averaged Navier-Stokes equations", INTERNATIONAL JOURNAL OF HEAT AND FLUID FLOW 69, 234-246 (2018)

  18. Eca, L. ; Pereira, F. S. ; Vaz, G., "Viscous flow simulations at high Reynolds numbers without wall functions: Is y(+)similar or equal to 1 enough for the near-wall cells?", COMPUTERS & FLUIDS 170, 157-175 (2018)

  19. L. Eça, G. Vaz, M. Hoekstra, "A Contribution for the Assessment of Discretization Error Estimators Based on Grid Refinement Studies", J. Verif. Valid. Uncert. June 2018, 3(2): 021001.

  20. Ramos, J. R., Travasso, R., & Carvalho, J. ,"Capillary network formation from dispersed endothelial cells: Influence of cell traction, cell adhesion, and extracellular matrix rigidity". Physical Review E, 97(1), 012408 (2018)

  21. Moreira-Soares, M., Coimbra, R., Rebelo, L., Carvalho, J., & Travasso, R. D., "Angiogenic Factors produced by Hypoxic Cells are a leading driver of Anastomoses in Sprouting Angiogenesis–a computational study", Scientific reports, 8(1), 8726 (2018).

2017

  1. Beg MNA, Carvalho RF, Tait S, Brevis W, Rubinato M, Schellart A, Leandro J.         "A comparative study of manhole hydraulics using stereoscopic PIV and different RANS models". Water Sci Technol. 2017 Apr;2017(1):87-98. doi: 10.2166/wst.2018.089.

  2. Viegas,D.X., Almeida, M.F., Ribeiro, L.M., Raposo, J., Viegas, M.T., Oliveira, R., Alves, D., Pinto, C., Jorge, H., Rodrigues, A. and Lucas, D., 2017. O complexo de incêndios de Pedrógão Grande e concelhos limítrofes, iniciado a 17 de junho de 2017. Centro de Estudos sobre Incêndios Florestais, ADAI/LAETA, Departamento de Engenharia Mecânica, Faculdade de Ciências e Tecnologia, Universidade de Coimbra. https://www.portugal.gov.pt/download-ficheiros/ficheiro.aspx?v=3bb9773b-59fb-4099-9de5-a22fdcad1e3b

  3. M. Bartolomei, F. Pirani, J. M. C. Marques, "Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies",J. Phys. Chem. C 2017, 121, 26, 14330-14338

  4. Frederico V. Prudente, Jorge M. C. Marques, and Francisco B. Pereira,"Solvation of Li+ by argon: how important are three-body forces?", Phys.Chem.Chem.Phys., 2017 19, 25707

  5. Roberto Rodríguez-Fernández, Francisco B. Pereira, Jorge M.C. Marques, Emilio Martínez-Núñez, Saulo A. Vázquez
    "GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces", Computer Physics Communications 217 (2017) 89–98

  6. Cecilia I. A. V. Santos, M. Luísa Ramos, Licínia L. G. Justino, Hugh D. Burrows, Artur J. M. Valente, Miguel A. Esteso, Derek G. Leaist and Ana C. F. Ribeiro, "Effect of pH in the Structure and Mass Transport by Diffusion of Theophylline", The Journal of Chemical Thermodynamics., 110 (2017) 162-170. 

  7. M. Luísa Ramos, Licínia L. G. Justino, Rui Barata, Telma Costa, Bernardo A. Nogueira, Rui Fausto and Hugh D. Burrows, "Oxocomplexes of U(VI) with 8-Hydroxyquinoline-5-sulfonate in Solution: Structural Studies and Photophysical Behaviour", Dalton Transactions, 46 (2017) 9358. 
    Paper highlighted in the inside cover of the Journal.

  8. Sara S. M. Fernandes, I. Mesquita, L. Andrade, A. Mendes, Licínia L. G. Justino, Hugh D. Burrows, M. Manuela M. Raposo, "Synthesis and Characterization of Push-Pull Bithiophene and Thieno [3,2-b]thiophene Derivatives Bearing an Ethyne Linker
    as Sensitizers for Dye-Sensitized Solar Cells ", Organic Electronics 49 (2017) 194-205. DOI: 10.1016/j.orgel.2017.06.048

  9. Sara S. M. Fernandes, M. Cidália R. Castro, Ana Isabel Pereira, Adélio Mendes, Carlos Serpa, João Pina, Licínia L. G. Justino, Hugh D. Burrows, and M. Manuela M. Raposo, "Optical and Photovoltaic Properties of Thieno[3,2-b] thiophene-Based Push-Pull Organic Dyes with Different Anchoring Groups for Dye-Sensitized Solar Cells", ACS OMEGA 2, 2017, 9268-9279.

  10. Anthony G. Duarte, Orlando Oliveira, Paulo J. Silva, Reply to “Comment on ‘Lattice gluon and ghost propagators and the strong coupling in pure SU(3)SU(3) Yang-Mills theory: Finite lattice spacing and volume effects” ,Phys.Rev. D96 (2017) no.9, 0985

  11. P. Bicudo, M. Cardoso , O. Oliveira, P.J. Silva, "Lattice QCD static potentials of the meson-meson and tetraquark systems computed with both quenched and full QCD" , Phys.Rev. D96 (2017) no.7, 074508

  12. Jianjun Fang, Helena Pais, Sagar Pratapsi, Contança Providência,"Crust-core transition of a neutron star: effects of the symmetry energy and temperature under strong magnetic fields", Phys.Rev. C95 (2017) no.6, 062801

  13. Jianjun Fang, Helena Pais, Sagar Pratapsi, Sidney Avancini, Jing Li, Constança Providência, "Effect of strong magnetic fields on the crust-core transition and inner crust of neutron stars", Phys.Rev. C95 (2017) no.4, 045802

  14. Sidney S. Avancini, Márcio Ferreira, Helena Pais, Constança Providência, Gerd Röpke, "Light Clusters and Pasta Phases in Warm and Dense Nuclear Matter"
    Phys.Rev. C95 (2017) no.4, 045804

  15. Tiago S. Silva and Carlos B. da Silva, "The behaviour of the scalar gradient across the turbulent/non-turbulent interface in jets", PHYSICS OF FLUIDS 29, 085106 (2017)

  16. Manuel Barjona and Carlos B. da Silva,"Kolmogorov’s Lagrangian similarity law revisited", PHYSICS OF FLUIDS 29, 105106 (2017)

  17. Travasso, R. D., dos Aidos, F. S., Bayani, A., Abranches, P., & Salvador, A..
    "Localized redox relays as a privileged mode of cytoplasmic hydrogen peroxide signaling". Redox biology, 12, 233-245  (2017).

2016

  1. Mariana Amaro, Hugo A. L. Filipe, J. P. Prates Ramalho, Martin Hof, Luís M. S. Loura,“Fluorescence of nitrobenzoxadiazole (NBD)-labeled lipids in model membranes is connected not to lipid mobility but to probe location”. Phys. Chem. Chem. Phys. 18, 7042-7054 (2016) (DOI: 10.1039/c5cp05238f).

  2. António M. T.  M. do Canto, João R. Robalo, Patrícia  D.  Santos,  A.  J.  Palace  Carvalho,  J.  P.  Prates  Ramalho,  Luís  M.  S.  Loura, “Diphenylhexatriene  membrane  probes  DPH  and  TMA-DPH:  a comparative  molecular dynamics simulation study”, Biochimica et Biophysica Acta 1858, 2647–2661 (2016) (DOI: 10.1016/j.bbamem.2016.07.013).

  3. P. J. Silva, O. Oliveira, "Gluon dynamics, center symmetry and the deconfinement phase transition in SU(3) pure Yang-Mills theory", Phys. Rev. D93 (2016) 114509

  4. A. G. Duarte, P. J. Silva, O. Oliveira, "Lattice gluon and ghost propagators and the strong coupling in pure SU(3) Yang-Mills theory: Finite lattice spacing and volume effects",  Phys. Rev. D94 (2016) 014502

  5. A. G. Duarte, P. J. Silva, O. Oliveira, "Further evidence for zero crossing on the three gluon vertex", Phys. Rev. D 94 (2016) 074502

  6. L.L.G. Justino, I. Reva and R. Fausto, "Thermally- and Vibrationally-Induced Conformational Isomerizations, Infrared Spectra and Photochemistry of Gallic Acid in Low-Temperature Matrices", J. Chem. Phys., 145 (2016) 014304.

  7. R. Fausto and I. Reva, "Photoisomerization of Azobenzenes Isolated in Cryogenic
    Matrices", L. Duarte, L. Khriachtchev, Phys. Chem. Chem. Phys., 18 (2016) 16802.

  8. R.F.G. Apóstolo, R.F. Bento, G. Tarczay and R. Fausto, ,"The First Experimental Observation of the Higher-Energy Trans Conformer of Trifuoroacetic Acid", J. Mol. Struct., 1125 (2016) 288.

  9. N. Kus, A. Sharma and R. Fausto,,"First Observation of Methane Photochemical Generation from an N,N-Dimethylamino-Substituted Arene: The Case of
    4-(N,N-Dimethylamino)benzaldehyde (DMABA)", Tetrahedron, 72 (2016) 5914.

  10. S. Lopes, R. Fausto and L. Khriachtchev,"Acetic Acid - Water Complex: The First Observation of Structures Containing the Higher-Energy Acetic Acid Conformer",  J. Chem. Phys., 144 (2016) 084308.

2015

  1. Hugo  A.  L.  Filipe,  Lennon  S. Santos,  J.  P.  Prates  Ramalho,  Maria  J. Moreno,  Luís  M.  S.  Loura, “Behaviour  of  NBD-head  group  labelled phosphatidylethanolamines  in  POPC  bilayers:  A molecular  dynamics  study”, Phys.  Chem.  Chem.  Phys. 17, 20066-20079 (2015) (DOI:10.1039/c5cp01596k).

  2. Hugo  A.  L.  Filipe,  Lennon  S. Santos,  J.  P.  Prates  Ramalho,  Maria  J. Moreno,  Luís  M.  S.  Loura, “Behaviour  of  NBD-head  group  labelled phosphatidylethanolamines  in  POPC  bilayers:  A molecular  dynamics  study”. Phys.  Chem.  Chem.  Phys. 17, 20066-20079 (2015) (DOI:10.1039/c5cp01596k).

  3. João  R.  Robalo,  J.  P.  Prates  Ramalho,  Daniel  Huster,  Luís  M.  S.  Loura, “Influence of the sterol aliphatic side chain on membrane properties: a molecular dynamics study”. Phys. Chem. Chem. Phys. 17, 22736-22748 (2015) (DOI: 10.1039/c5cp03097h)

  4. Hugo  A.  L.  Filipe,  David Bowman, Tiago Palmeira, Renato M. Cardoso, Luís M. S. Loura, Maria J. Moreno, “Interaction  of  NBD-labelled  fatty  amines  with  liquid-ordered  membranes:  a  combined molecular  dynamics  simulation  and  fluorescence  spectroscopy  study”, Phys. Chem. Chem. Phys. 17, 27534-27547 (2015) (DOI: 10.1039/c5cp04191k).

  5. P. Bicudo, D. Binosi, N. Cardoso, O. Oliveira, P. J. Silva, “The lattice gluon propaga-
    tor in renormalizable \xi gauges”, Phys.Rev. D92 (2015) 114514

  6. S. Lopes, A. Domanskaya, M. Räsänen, L. Khriachtchev and R. Fausto, "Acetic Acid Dimers in a Nitrogen Matrix: Observation of Structures Containing the Higher-Energy Conformer", J. Chem. Phys., 143 (2015) 104307.

  7. S. Lopes, I. Reva and R. Fausto, "UV-Induced Photochemistry of Methyl Aziridine-2-Carboxylate Isolated in Low Temperature Inert Matrices",  Vibrat. Spectrosc., 81 (2015) 68.

  8. R.F.G. Apóstolo, R.R.F. Bento and R. Fausto, "Narrowband IR-Induced In Situ Generation of the High-Energy Trans Conformer of Trichloroacetic Acid Isolated in Solid Nitrogen and its Spontaneous Decay by Tunneling to the Low-Energy Cis Conformer", Croat. Chim. Acta, 88 (2015) 377.

  9. O. Unsalan, N. Kus, S. Jarmelo and R. Fausto, "Trans- and Cis-Stilbene Isolated in Cryogenic Argon and Xenon Matrices",  Spectrochim. Acta A, 136 (2015) 81.

2014

  1. Hugo  A.  L.  Filipe,  M.  J.  Moreno, Tomasz Róg, Ilpo Vattulainen, Luís M. S. Loura, “How to tackle the issues in free energy simulations of long amphiphiles interacting with lipid membranes:  convergence  and  local  membrane  deformations”, J. Phys. Chem. B. 118,3572-3581 (2014) (DOI: 10.1021/jp501622d).

  2. P. J. Silva, O. Oliveira, P. Bicudo and N. Cardoso, “Gluon screening mass at finite
    temperature from the Landau gauge gluon propagator in lattice QCD”, Phys. Rev.
    D89 (2014) 074503

  3. L. Duarte, I. Reva and R. Fausto, "Structural and Spectroscopic Characterization of E- and Z-Isomers of Azobenzene",  Phys. Chem. Chem. Phys., 16 (2014) 16849.

  4. L. Duarte, I. Reva, M.L.S. Cristiano and R. Fausto, "Photoisomerization of Saccharin",  J. Org. Chem., 78 (2013) 3271.

  5. L. Duarte, B.M. Giuliano, I. Reva and R. Fausto, "Tautomers and UV-Induced Photoisomerization of a Strongly Intramolecularly H-Bonded Aromatic Azo-Dye:
    1-(Cyclopropyl)diazo-2-Naphthol",  J. Phys. Chem. A, 117 (2013) 10671.

2013 

  1. J.M.C. Marques, J.L. Llanio-Trujillo, M. Albertí, A. Aguilar and F. Pirani, "Microsolvation of the potassium-ion with aromatic rings: comparison between hexafluorobenzene and benzene", J. Phys. Chem. A 117, 8043-8053 (2013); DOI:10.1021/jp405295b

  2. J.L. Llanio-Trujillo, J.M.C. Marques and F.B. Pereira, "New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: water versus methanol", Comput. Theoret. Chem. 1021, 124-134 (2013); DOI:10.1016/j.comptc.2013.06.043

  3. J.M.C. Marques and F.B. Pereira, "A detailed investigation on the global minimum structures of mixed rare-gas clusters: geometry, energetics and site occupancy", J. Comput. Chem. 34, 505-517 (2013); DOI:10.1002/jcc.23161

  4. L. Cruzeiro, "Nonlinear Models for Protein Folding and Function, In Without Bounds: A Scientific Canvas of Nonlinearity and Complex Dynamics", R. G. Rubio, Y.S. Ryazantsev, V.M. Starov, G.-X. Huang, A.P. Chetverikov, A.A. Nepomnyashchy, A. Ferrus, E.G. Morozov, Eds., Springer-Verlag Berlin Heidelberg, Chapter 46, (2013) pp. 637-648.

  5. M. Luísa Ramos, Licínia L.G. Justino, Adriana Branco, Sofia M. Fonseca, Hugh D. Burrows, “Theoretical and experimental insights into the complexation of 8-hydroxyquinoline-5-sulfonate with divalent ions of Group 12 metals”, Polyhedron 52 (2013) 743-749. Invited article for the Special Issue of the 100th Anniversary of the Award of the 1913 Nobel Prize in Chemistry to Alfred Werner: A Celebration

  6. Telma Costa, R. E. Di Paolo, L. Garner, A. Thomas, J. A. S. Almeida, Licínia L.G. Justino, A. A. C. C. Pais, A. L. Maçanita, G. C. Bazan and H. D. Burrows, “Solvent and conformational effects on the photophysics of a homologous progression of N-terminated phenylenevinylene oligomers”, Journal of Physical Chemistry C, 117 (2013) 18353-18366

  7. M. Luísa Ramos, Andreia de Sousa, Licínia L. G. Justino, Sofia M. Fonseca, Carlos F. G. C. Geraldes and Hugh D. Burrows, “Structural and Photophysical Studies on Gallium(III) 8-Hydroxyquinoline-5-Sulfonates. Does Excited State Decay Involve Ligand Photolabilisation?” Dalton Trans. 42 (2013) 3682-3694

  8. Licínia L.G. Justino, M. Luísa Ramos, P. E. Abreu, Ana Charas, Jorge Morgado, Ulli Scherf, Boris F. Minaev, Hans Ågren, Hugh D. Burrows, "Structural and Electronic Properties of Poly(9,9-dialkylfluorene)s Alternating Copolymers in Solution: an NMR Spectroscopy and Density Functional Theory Study", Journal of Physical Chemistry C, 117 (2013) 17969-17982

2012 

  1. J. M. C. Marques, A. A. C. C. Pais, and P. E. Abreu, On the Use of Big-Bang Method to Generate Low-Energy Structures of Atomic Clusters Modeled with Pair Potentials of Different Ranges, Journal of Computational Chemistry, 33: 442–452, 2012

  2. Marques, J. M. C.; Llanio-Trujillo, J. L.; Albertí, M.; Aguilar, A.; Pirani, F., Alkali-ion microsolvation with benzene molecules, J. Phys. Chem. A 116,4947-4956 (2012); doi: 10.1021/jp302136u

  3. M. Couceiro, P. Crespo, L. Mendes, N.C. Ferreira, R. Ferreira Marquesa, P. Fonte, Spatial resolution of human RPC-PET system, Nucl. Instrum. Meth. A, vol. 661, Suppl. 1, pp. S156–S158, 2012, http://dx.doi.org/10.1016/j.nima.2010.07.078

  4. Andrade, LCR , Paixao, JA, de Almeida, MJM , Carvalho, JFS, Silva, MMC, 5 alpha,6 alpha-Epoxy-7-norcholestan-3 beta-yl acetate, ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 68 DOI: 10.1107/S1600536811054249

  5. E. L. Silva, A.G. Marinopoulos et al., Hydrogen impurity in yttria: Ab-initio and muSR perspectives, Phys. Rev. B, (accepted, March 2012)

  6. M. Zilhao, V. Cardoso, L. Gualtieri, C. Herdeiro, U. Sperhake and H. Witek, "Dynamics of black holes in de Sitter spacetimes," Phys. Rev. D 85, 104039 (2012)

  7. M. Zilhao, V. Cardoso, C. Herdeiro, L. Lehner and U. Sperhake, "Collisions of charged black holes," Phys. Rev. D 85 (2012) 124062

  8. de Avillez, M. A., & Breitschwerdt, D., "Time-dependent Cooling in Astrophysical Plasmas: The Non-equilibrium Ionization Structure of the Interstellar Medium and X-ray Emission at Low Temperatures", 2012, The Astrophysical Journal Letters, 756, L3. DOI: 10.1088/2041-8205/756/1/L3

  9. de Avillez, M. A., Asgekar, A., Breitschwerdt, D., & Spitoni, E., "Electron Distribution in the Galactic Disk - Results From a Non-Equilibrium Ionization Model of the ISM", 2012, Monthly Notices of Royal Astronomical Society, 423, L107. DOI: 10.1111/j.1745-3933.2012.01267.x

  10. de Avillez, M.A., & Breitschwerdt, D., "Non-Equilibrium Ionization Modeling of the Local Bubble (I) - Tracing CIV, NV and OVI Ions",  2012, Astronomy & Astrophysics, 539, L1. DOI: 10.1051/0004-6361/201117172

  11. Breitschwerdt, D., de Avillez, M.A., Feige, J., & Dettbarn, C., Interstellar Medium Simulations", 2012, Astronomische Nachrichten, 333, 486. DOI:10.1002/asna.201211692

  12. de Avillez, M.A., & Breitschwerdt, D., "Comparison of OVI Absorption from Non-equilibrium Ionization Structure Simulations to FUSE Data", 2012, The Astrophysical Journal Letters. (No Prelo)

  13. Fabrizio Grill, Constança Providência, and Sidney S. Avancini, "Neutron star inner crust and symmetry energy", Phys. Rev. C 85, 055808 – Published 29 May 2012  DOI:10.1103/PhysRevC.85.055808

  14. Ana T. Marques, Hugh D. Burrows, J. Sérgio Seixas de Melo, Artur J. M. Valente, Licínia L. G. Justino, Ullrich Scherf, Eduard Fron, Susana Rocha, Johan Hofkens, Edward W. Snedden and Andrew P. Monkman, "Spectroscopic properties, excitation and electron transfer in an anionic water-soluble-poly(fluorene-alt-phenylene)-perylenediimide copolymer", J. Phys. Chem B. 116 (2012) 7548-7559

  15. M. Luisa Ramos, Licinia L. G. Justino, Andreia I. N. Salvador, Andreia R. E. de Sousa, Paulo E. Abreu, Sofia M. Fonseca, Hugh D. Burrows, “NMR, DFT and luminescence studies of the complexation of Al(III) with 8-hydroxyquinoline-5-sulfonate” Dalton Trans. 41 (2012) 12478-12489

2011 

  1. Estreicher, S. K. and Carvalho, A, The CuPL defect and the Cus1Cui3 complex, Physica B (in print) doi:10.1016/j.physb.2011.08.002

  2. Silva E. L.; Coutinho J.; Carvalho A.; et al., Electronic structure of Zn, Cu and Ni impurities in germanium, Journal of Physics: Condensed Matter, Volume 23, Issue: 6, Article Number 065802, DOI: 10.1088/09538984/

  3. Carvalho, A., Estreicher, S. K., and Backlund, D. J., Four-copper complexes in Si and the Cuphotoluminescence defect: A first principles study, Physical Review B (in print) DOI: 10.1103/PhysRevB.00.005300

  4. Carvalho A.; Coutinho J.; Barroso M.; et al., Electronic structure modification of Si nanocrystals with F(4)TCNQ, Phys. Rev. B, Volume: 84, Issue: 12, Article Number: 125437, DOI:10.1103/PhysRevB.84.125437 Published: SEP 19 2011

  5. João A.S. Almeida, Sandra R. Pinto, Yujie Wang, Eduardo F. Marques, and Alberto A.C.C.Pais, Modulation of DODAB bilayers by dicationic gemini surfactants as studied bydifferential scanning calorimetry and molecular dynamics, Phys. Chem. Phys., 13 (2011) 13772-­‐13782

  6. João A. S. Almeida, Henrique Faneca, Rui A. Carvalho, Eduardo F. Marques, and Alberto A. C. C. Pais, Dicationic alkylammonium bromide gemini surfactants. Membrane perturbation and skin irritation. Accepted for publication in PLoS ONE.

  7. S. Lopes, C. M. Nunes, A. Gómez-Zavaglia, T. M.V.D. Pinho e Melo and R. Fausto, Photochemistry and Vibrational Spectra of Matrix-Isolated Methyl 4-Chloro-5-phenylisoxazole-3-carboxylate. J Phys. Chem. A, 115 (2011) 1199-1209.

  8. Licínia L.G. Justino, M. Luísa Ramos, Matti Knaapila, Ana T. Marques, Christof Kudla, Ullrich Scherf, László Almásy, Ralf Schweins, Hugh D. Burrows and Andrew P. Monkman, Gel Formation and Interpolymer Alkyl Chain Interactions with Poly(9,9-dioctylfluorene-2,7-diyl) (PFO) in Toluene Solution: Results from NMR, SANS, DFT, and Semiempirical Calculations and Their Implications for PFO beta-Phase Formation, Macromolecules 44 (2011) 334-343. DOI: 10.1021/ma102235r

  9. M. Luísa Ramos, Licínia L.G. Justino, Hugh D. Burrows, Structural considerations and reactivity of peroxocomplexes of V(V), Mo(VI) and W(VI), Dalton Perspective, Dalton Trans. 40 (2011) 4374-4383, DOI: 10.1039/c0dt01095b.

  10. M. Luísa Ramos, Licínia L. G. Justino, Adriana Branco, Cláudia M. G. Duarte, Paulo E. Abreu, Sofia M. Fonseca, Hugh D. Burrows, NMR, DFT and Luminescence Studies of the Complexation of Zn(II) with 8-hydroxyquinoline-5-sulfonate, Dalton Trans. (2011), DOI: 10.1039/c1dt10978b.

  11. O. Oliveira, P. Bicudo, Running Gluon Mass from Landau Gauge Lattice QCD Propagator, J Phys G38, 045003 (2011)

  12. Pedro Costa, O. Oliveira, P. J. Silva, What Does Low Energy Physics Tell Us About The Zero Momentum Gluon Propagator, Phys. Lett. B695, 454-458 (2011)

  13. Kristian Støchkel, Bruce F. Milne, and Steen Brøndsted Nielsen, Absorption Spectrum of the Firefly Luciferin Anion Isolated in Vacuo, Journal of Physical Chemistry A 115 (11), 2155-2159 (2011)

  14. Duanjun Cai, Miguel A. L. Marques, Fernando Nogueira, Accurate Color Tuning of Firefly Chromophore by Modulation of Local Polarization Electrostatic Fields, The Journal of Physical Chemistry B 115, 329-332 (2011)

  15. A.G. Marinopoulos, First-principles study of segregation to the Ʃ5(310) grain boundary of cubic zirconia, J. Phys.: Condens. Matter 23, 085005 (2011).

  16. A.G. Marinopoulos and Myrta Grüning, Local-field and excitonic effects in the optical response of α-alumina, Phys. Rev. B 83, 195129 (2011).

  17. R.C. Vilão, A.G. Marinopoulos et al., Hydrogen impurity in paratellurite (α-TeO_2 ): Muon-spin rotation and ab-initio studies, Phys. Rev. B 84, 045201 (2011).

  18. Andrade, LCR, de Almeida, MJBM, Paixao, Carvalho, JFS, Melo, MLSE, Androstane-3 beta,5 alpha,6 beta,17 beta-tetrol trihydrate, ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 67 Pages: O1643-U311 DOI: 10.1107/S1600536811021349

  19. Andrade, LCR, de Almeida, MJBM, Paixao, JA, Carvalho, JFS, Melo, MLSE, 3 beta,5 alpha,6 beta-Trihydroxyandrostan-17-one, ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 67 Pages: O1056-U1618 DOI: 10.1107/S1600536811011706

  20. Rui D. M. Travasso, Eugenia Corvera Poiré, Mario Castro, Juan Carlos Rodríguez-Manzaneque, A. Hernández-Machado, Tumor Angiogenesis and Vascular Patterning: A Mathematical Model PLoS ONE 6, e19989 (2011)

  21. Rui D. M. Travasso, Mario Castro, and Joana C. R. E. Oliveira, The phase-field model in tumor growth, Philosophical Magazine 91, 183-206 (2011) ~

  22. J. M. Fernandes, A. I. F. Vaz, and L. N. Vicente, Modelling nearby FGK Population I stars: A new form of estimating stellar parameters using an optimization approach, Astronomy & Astrophysics 532, A20 (2011).

  23. L. Cruzeiro, The VES Hypothesis and Protein Misfolding, Discrete and Continuous Dynamical Systems Series S 4: 1033-1046 (2011).

  24. M. Zilhao, M. Ansorg, V. Cardoso, L. Gualtieri, C. Herdeiro, U. Sperhake and H. Witek, "Higher-dimensional puncture initial data," Phys. Rev. D 84, 084039 (2011)

2010

  1. D. D’Alimonte,G. Zibordi,Tamito Kajiyama, and José C. Cunha, Monte Carlo code for high spatial resolution ocean color simulations, APPLIED OPTICS, Vol. 49, No. 26, 10 September 2010

  2. M. Couceiro, P.Crespo, L.Mendes, N.Ferreira, R. F. Marques, P.Fonte, Spatial resolution of human RPC-PET system, Nuclear Instruments and Methods in Physics Research A661 (2012) S156–S158.

  3. D. Dudal, O. Oliveira, N. Vandersickel, Indirect lattice evidence for the Refined Gribov-Zwanziger formalism and the gluon condensate A^2 in the Landau gauge, Phys. Rev. D81, 074505 (2010)

  4. Simões, C. J. V., Mukherjee, T., Brito, R. M. M. and Jackson, R. M., Toward the Discovery of Functional Transthyretin Amyloid Inhibitors : Application of Virtual Screening Methods, Journal of Chemical Information and Modeling (ACS), 50 (10), 1806-1820 (2010)

  5. Rodrigues, J.R., Simões, C.J.V., Silva, C.G., Brito, R.M.M., Potentially amyloidogenic conformational intermediates populate the unfolding landscape of transthyretin: insights from molecular dynamics simulations, Protein Sci. 19(2), pp. 202-219. (http://dx.doi.org/10.1002/pro.289)

  6. Susy Lopes, Alexandra V. Domanskaya, Rui Fausto, Markku Räsänen and Leonid Khriachtchev, Formic and acetic acids in a nitrogen matrix: Enhanced stability of the higher-energy conformer, J. Chem. Phys., 133 (2010) 144507-7.

  7. H. Witek et al, Numerical relativity for D dimensional spacetimes: Head on collisions of black holes and gravitational wave extraction, Phys. Rev.D82:104014, 2010.

  8. H. Witek et al, Black holes in a box: towards the numerical evolution of black holes in AdS“, Phys. Rev. D82:104037,2010

  9. Cláudia Cardoso, Paulo E. Abreu, Bruce F. Milne and Fernando Nogueira, Computational Study of Molecules with High Intrinsic Hyperpolarizabilities, The Journal of Physical Chemistry A 114 (39), 10676-10683 (2010)

  10. Duanjun Cai, Miguel A. L. Marques, Bruce F. Milne and Fernando Nogueira, Bioheterojunction Effect on Fluorescence Origin and Efficiency Improvement of Firefly Chromophores, The Journal of Physical Chemistry Letters 1 (19), 2781-2787 (2010)

  11. Margey Tadesse, Morten B. Strøm, Johan Svenson, Marcel Jaspars, Bruce F. Milne, Veronika Tørfoss, Jeanette H. Andersen, Espen Hansen, Klara Stensvåg, and Tor Haug, Synoxazolidinones A and B: Novel Bioactive Alkaloids from the Ascidian Synoicum pulmonaria, Organic Letters 12, 4752-4755 (2010)

  12. Wael M. Abdel-Mageed, Bruce F. Milne, Marcell Wagner, Marc Schumacher, Peter Sandor, Wasu Pathom-aree, Michael Goodfellow, Alan T. Bull, Koki Horikoshi, Rainer Ebel, Marc Diederich, Hans-Peter Fiedler and Marcel Jaspars, Dermacozines, a new phenazine family from deep-sea dermacocci isolated from a Mariana Trench sediment, Organic & Biomolecular Chemistry 8, 2352-2362 (2010)

  13. Bruce F. Milne, Miguel A. L. Marques and Fernando Nogueira, Fragment molecular orbital investigation of the role of AMP protonation in firefly luciferase pH-sensitivity, Physical Chemistry Chemical Physics 12, 14285-14293 (2010)

  14. L. Cruzeiro, Protein Folding, Chem. Modell. 7: 89-114 (2010).

  15. Silva, PSP, Cardoso, C, Silva, MR, Paixao, JA, Beja, AM, Garcia, Lopes, N, Crystal Structure and Experimental and Theoretical Studies of the Second-Order Nonlinear Optical Properties of Salts of Triphenylguanidine with Carboxylic Acids, JOURNAL OF PHYSICAL CHEMISTRY A Volume: 114 Issue: 7 Pages: 2607-2617 DOI: 10.1021/jp909005q

  16. 3 beta-Acetoxy-lup-20(29)-en-28-yl 1H-1,2,4-triazole-1-carboxylate Author(s): Santos, RC (Santos, R. C.)2; Beja, AM (Matos Beja, A.)1; Salvador, JAR (Salvador, J. A. R.)2; Paixao, JA (Paixao, J. A.)1 Source: ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 66 Pages: O3041-U2110 DOI: 10.1107/S1600536810043515 Part: Part 11 Published: NOV 2010

  17. Andrade, LCR, Paixao, JA, de Almeida, MJM, Neves, MAC, Melo, MLSE, 6-[(4-Fluorophenyl)(1H-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol and 6-[(4-methoxyphenyl)(1H-imidazol-1-yl)methyl]-1,3-benzodioxol-5-ol, ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS Volume: 66 Pages: o499-o502 DOI: 10.1107/S0108270110034773

  18. Santos, RC , Pinto, RMA, Beja, AM, Salvador, JAR, Paixao, 3-Oxo-18 alpha-olean-28, 13 beta-olide, ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 66 Pages: O2139-U2271 DOI: 10.1107/S160053681002903X

  19. Santos, RC, Beja, AM, Salvador, JAR, Paixao, beta-Hydroxylup-20(29)-en-28-yl 1H-imidazole-1-carboxylate, ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 66 Pages: O1878-U1214 DOI: 10.1107/S160053681002489X

  20. Rui D. M. Travasso, Patrícia F. N. Faísca, Antonio Rey, The protein folding transition state: Insights from kinetics and thermodynamics, J. Chem. Phys. 133, 125102 (2010)

  21. Patrícia F N Faísca, Rui D M Travasso, Tiago Charters, Ana Nunes and Marek Cieplak, The folding of knotted proteins: insights from lattice simulations, Physical Biology 7, 016009 (2010)

  22. Patrícia F. N. Faísca, Ana Nunes, Rui D.M. Travasso, and Eugene I. Shakhnovich, Non-native interactions play an effective role in protein folding dynamics, Protein Science 19, 2196-2209 (2010)

2009

  1. Abbott et al., Study on reconstructed object definition and selection for top physics, ATL-COM-PHYS-2009-633.

  2. M.J.T. Oliveira, F. Nogueira, M.A.L. Marques, Angel Rubio, Photoabsorption Spectra of Small Cationic Xenon Clusters from Time-Dependent Density Functional Theory , J. Chem. Phys. 131, 214302 (2009)

  3. S. Botti, A. Castro, N.N. Lathiotakis, X. Andrade, and M.A.L. Marques, Optical and magnetic properties of boron fullerenes, Phys. Chem. Chem. Phys. 11, 4523-4527 (2009)

  4. S. Botti, H.-C. Weissker, and M.A.L. Marques, Alloying effects on the optical properties of Ge1-xSix nanocrystals from TDDFT and comparison with effective-medium theory, Phys. Rev. B 79, 155440 (2009)

  5. N.N. Lathiotakis, S. Sharma, J.K. Dewhurst, F.G. Eich, M.A.L. Marques, and E.K.U. Gross, Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas, Phys. Rev. A 79, 040501(R) (2009)

  6. P. Crespo. J. Reis, M. Couceiro, A. Blanco, N.C. Ferreira, R. Ferreira Marques, P. Fonte, Whole-body single-bed time-of-flight RPC-PET: simulation of axial and planar sensitivities with NEMA and anthropomorphic phantoms, In Conf. Records 2009 IEEE Nucl. Sci. Symp. & Med. Imag. Conf. (NSS-MIC), Orlando, FL, USA, October 2009, pp. 3420-3425, http://dx.doi.org/10.1109/NSSMIC.2009.5401775

  7. O. Oliveira, P. J. Silva, Does The Lattice Zero Momentum Gluon Propagator for Pure Gauge SU(3) Yang-Mills Theory Vanish in the Infinite Volume Limit? Phys. Rev. D 79, 031501(R) (2009)

  8. O. Oliveira, P. J. Silva, Infrared Gluon and Ghost Propagators Exponents From Lattice QCD, EPJC 62, 525-534 (2009)

  9. Geraldo M. de Lima, Bruce F. Milne, Robson P. Pereira, Ana Maria Rocco, Janet M.S. Skakle, Anthony J. Travis, James L. Wardell and Solange M.S.V. Wardell, Experimental and ab initio structural study of estertin compounds,X3SnCH2CH2CO2Me: crystal structures of Cl3SnCH2CH2CO2Me at 120 K and Br3SnCH2CH2CO2Me at 120 and 291K, Journal of Molecular Structure 921, 244-250 (2009)

  10. C. Cardoso and P. E. Abreu and F. Nogueira, Structure Dependence of Hyperpolarizability in Octopolar Molecules, J. Chem. Theory Comput. 5, 850-858 (2009)

  11. M. R. Silva, V. M. Moreira, C. Cardoso, A. M. Beja, J. A. R. Salvador, 3-Oxoandrosta-4,6-dien-17-yl-2-methyl-1H-imidazole-1-carboxylate and 3-oxo-5a-androst-17-yl-2-methyl-1H-imidazole-1-carboxylate:C-H.p and p.p intermolecular interactions, Acta Cryst. C 65, o88 (2009)

  12. W. G. Newton and J. R. Stone, Modeling nuclear “pasta” and the transition to uniform nuclear matter with the 3D Skyrme-Hartree-Fock method at finite temperature: Core-collapse supernova, Phys. Rev. C 79, 055801 (2009).

  13. H.D. Burrows, M.J. Tapia, S.M. Fonseca, A.J.M. Valente, V.M.M. Lobo, L.L.G. Justino, S. Qiu, S. Pradhan, U. Scherf, N. Chattopadhyay, M. Knaapila and V.M. Garamus, Aqueous Solution Behaviour of Anionic Fluorene-co-thiophene-Based Conjugated Polyelectrolytes, ACS Appl. mater. Interfaces 1 (2009) 864-874. DOI: 10.1021/am800267n

  14. Licínia L.G. Justino, M. Luísa Ramos, Paulo E. Abreu, Rui Carvalho, Abilio J.F.N Sobral, U. Scherf, Hugh D. Burrows, Studies of Poly(9,9-dialkylfluorene)s Conformation in solution using NMR spectroscopy and Density Functional Theory Calculations, J. Phys. Chem. B. 113 (2009) 11808-11820. DOI: 10.1021/jp902666e

  15. M. Luísa Ramos, Licínia L. G. Justino, Victor M. S. Gil, Hugh D. Burrows, NMR and DFT stidies of the complexation of W(VI) and Mo(VI) with 3-phospho-D-glyceric and 2-phospho-D-glyceric acids, Dalton Trans. (2009) 9616-9624. DOI: 10.1039/b905933d

  16. Licínia L.G. Justino, M. Luísa Ramos, Martin Kaupp, Hugh D. Burrows, Carlos Fiolhais and Victor M.S. Gil, Density Functional Theory Study of the Oxoperoxo Vanadium(V) Complexes of Glycolic Acid. Structural Correlations with NMR Chemical Shifts, Dalton Trans. (2009) 9735-9745. DOI: 10.1039/b910033d

  17. Santos, RC, Pinto, RMA, Beja, AM, Salvador, JAR, Paixao, JA, 19 beta,28-Epoxy-18 alpha-olean-3 beta-ol, ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE Volume: 65 Pages: O2088-U1441 DOI: 10.1107/S1600536809030311

  18. Pinto, RMA, Silva, MR, Beja, AM, Salvador, JAR, Paixao, JA, 6 beta-Hydroxy-5 beta-methyl-20-oxo-19-norpregn-9(10)-en-3 beta-yl acetate, ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS Volume: 65 Pages: O214-O216 DOI: 10.1107/S0108270109010233

  19. L. Cruzeiro and P.A. Lopes, Are the native states of proteins kinetic traps?, Mol. Phys 107: 1485-1493 (2009)

  20. Silva, C.G., Ferreira, P.G., Azevedo, P.J., Brito, R.M.M., Using data mining techniques to probe the role of hydrophobic residues in protein folding and unfolding simulations, In Pedro San-Bento Furtado (Ed.), Evolving application domains of data warehousing and mining: Trends and Solutions, Information Science Reference, Cap. 12, pp. 258-276.

2008

  1. S. Botti, A. Castro, X. Andrade, A. Rubio, and M.A.L. Marques, Ab initio calculation and modelling of van der Waals interactions between nanostructures and surfaces, Phys. Rev. B 78, 035333 (2008)

  2. P. Bicudo, M. Cardoso, O. Oliveira, First study of the gluon-quark-quark-antiquark static potential in SU(3) Lattice QCD, Phys. Rev. D77, 091504 (2008)

  3. G. Aad et al. [ATLAS Collaboration], The ATLAS Experiment at the CERN Large Hadron Collider, JINST 3 (2008) S08003.

  4. A. Castro, M.A.L. Marques, A.H. Romero, M.J.T. Oliveira, and A. Rubio, The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures, J. Chem. Phys. 129, 144110 (2008)

  5. M.J.T. Oliveira, Alberto Castro, M.A.L. Marques, and A. Rubio, On the use of Neumann principle for the calculation of the polarizability tensor, J. Nanosci. Nanotechno. 8, 3392-3398 (2008)

  6. Ana T. Marques, Joana A. Silva, Manuela Ramos Silva, Ana Matos Beja, Licinia L.G. Justino, Abilio J.F.N. Sobral, X-Ray diffraction and DFT studies of 2-methoxy-5-phenylaniline, J. Chem. Crystallogr. 38 (2008) 295-299. DOI: 10.1007/s10870-007-9306-6

  7. M. Knaapila, L. Almásy, V.M. Garamus, M.L. Ramos, L.L.G. Justino, F. Galbrecht, E. Preis, U. Scherf, H.D. Burrows, A.P. Monkman, An effect of side chain length on the solution structure of poly(9,9-dialkylfluorene)s in toluene, Polymer 49 (2008) 2033-2038. DOI: 10.1016

  8. L.L.G. Justino, M.L. Ramos, F. Nogueira, A.J.F.N Sobral, C.F.G.C. Geraldes, M. Kaupp, H.D. Burrows, C. Fiolhais and V.M.S. Gil, Oxoperoxo Vanadium(V) Complexes of L-Lactic Acid: Density Functional Theory Study of Structure and NMR Chemical Shifts, Inorg. Chem. 47 (2008) 7317-7326. DOI: 10.1021/ic800405x

  9. Abilio J. F. N. Sobral, Licinia L. G. Justino, Ana C. C. Santos, Joana A. Silva, Cláudia T. Arranja, Manuela Ramos Silva, Ana Matos Beja, Synthesis and Structural Characterization of a New Self-Assembled Disulphide Linked meso-Tetrakis-Porphyrin Macromolecular Array, J. Porphyr. Phthalocya. 12 (2008) 845-848

  10. Pinto, RMA, Salvador, JAR, Paixao, JA, 5 beta,6 beta-Epoxy-17-oxoandrostan-3 beta-yl acetate and 5 beta,6 beta-epoxy-20-oxopregnan-3 beta-yl acetate, ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS Volume: 64 Pages: O279-O282 DOI: 10.1107/S0108270108009621 Part: Part 5 Published: MAY 2008

  11. Silva, PSP, Cardoso, C, Silva, MR, Paixao, JA, Beja, AM, Nogueira, F, Density functional and X-ray diffraction studies of two polymorphs of N,N ',N ''-triphenylguanidine , JOURNAL OF MOLECULAR STRUCTURE Volume: 888 Issue: 1-3 Pages: 92-98 DOI: 10.1016/j.molstruc.2007.11.033

  12. Cardoso, C, Silva, PSP, Silva, MR, Beja, AM (Beja, A. Matos), Paixao, JA, Nogueira, F., Sobral, AJFN, Experimental and ab-initio studies of the spectroscopic properties of N,N ', N ''-triphenylguanidine and N,N ',N ''-triphenylguanidinium chloride, JOURNAL OF MOLECULAR STRUCTURE Volume: 878 Issue: 1-3 Pages: 169-176, DOI:10.1016/j.molstruc.2007.08.012

  13. C. Cardoso , R. P. Borges , T. Gasche, M. Godinho, Ab-initio calculations of the Ruddlesden-Popper phases CaMnO3, CaO(CaMnO3) and CaO(CaMnO3)2, J. Phys.: Condens. Matter 20, 035202 (2008)

  14. C. Cardoso , T. Gasche, M. Godinho, J., Magnetic structure of MFe4Al8, M=Y and U : a comparative study, J. Phys.: Condens. Matter 20 075224 (2008) doi:10.1088/0953-8984/20/7/075224

  15. C. Cardoso , T. Gasche, M. Godinho, J., Magnetic structure of MFe4Al8, M=Y and U : a comparative study, J. Phys.: Condens. Matter 20 (2008) 075224 (9pp) doi:10.1088/0953-8984/20/7/075224

  16. M. R. Silva, V. M. Moreira, C. Cardoso, A. M. Beja, J. A. R. Salvador, Conformation of 17-chloro-16-formylandrosta-5,16-dien-3 beta -yl acetate and 17-chloroandrosta-5,16-dien-3 beta -yl acetate, Acta Cryst. C 64, o529 (2008)

  17. M. R. Silva, V. M. Moreira, C. Cardoso, A. M. Beja, J. A. R. Salvador, A. R. Jorge, 1H-Indazole and 2H-indazole derivatives of androsta-5,16-dien-3 beta-ol , Acta Cryst. C 64, O217 (2008)

  18. Patricia F.N. Faisca, Rui D.M. Travasso, Robin C. Ball, and Eugene I. Shakhnovich, Identifying critical residues in protein folding: Insights from -value and Pfold analysis, J. Chem Phys 129, 095108 (2008).

  19. L. Cruzeiro, Protein's multi-funnel energy landscape and misfolding diseases, J. Phys. Org. Chem. 21: 549-554 (2008).

  20. Ferreira, P.G., Silva, C.G., Azevedo, P.J., Brito, R.M.M, Spatial Clustering of Molecular Dynamics Trajectories in Protein Unfolding Simulations, Lecture Notes in Bioinformatics, vol. 5488, pp.156-166, Springer-Verlag. (http://dx.doi.org/10.1007/978-3-642-02504-4_14)

  21. Fernandes, E., Jorge, A.M., Silva, C.G., Brito, R.M.M. A knowledge discovery method for the characterization of protein unfolding processes, Advances in Soft Computing, vol. 49, pp. 180-188. (http://dx.doi.org/10.1007/978-3-540-85861-4_22)

2007

  1. M.A.L. Marques, A. Castro, G. Malloci, G. Mulas, and S. Botti. Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons, J. Chem. Phys. 127, 014107 (2007)

  2. Xavier Andrade, Silvana Botti, M.A.L. Marques, and Angel Rubio, A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities, J. Chem. Phys. 126, 184106 (2007)

  3. S. Botti and M.A.L. Marques, Identification of CdSe fullerene-like nanoparticles from optical spectroscopy calculations, Phys. Rev. B 75, 035311 (2007)

  4. Cucchieri, T. Mendes, O. Oliveira, P. J. Silva, Just how different are SU(2) and SU(3) Landau propagators in the IR regime? Phys. Rev. D76, 114507 (2007)

  5. Cucchieri, T. Mendes. O. Oliveira, P. J. Silva, Comparing Pure Yang-Mills SU(2) and SU(3) Propagators, Int. Jour. Mod. Phys E 16, 2931 (2007)

  6. O. Oliveira, P. J. Silva, Exploring the infrared gluon and ghost propagators using large asymmetric lattices, Braz. J. Physics 37, 201-207 (2007)

  7. O. Oliveira, P. J. Silva, Infrared Gluon and Ghost Propagators from Lattice QCD. Results from large asymmetric lattices, EPJA 31, 790 (2007)

  8. M. Ramos Silva, P.S. Pereira Silva, A. Matos Beja, J.A. Paixão, L.L.G. Justino and A.J.F.N. Sobral, "Density functional and X-ray diffraction studies of bis(isocinchomeronic acid) trihydrated", J. Molec. Struct. 837 (2007) 58-62

International Conferences Proceedings

2019

  1. J. Baltazar, D. Rijpkema, J.A.C. Falcão de Campos, "Prediction of the Propeller Performance at Different Reynolds Number Regimes with RANS", Sixth International Symposium on Marine Propulsors, Rome, Italy, 2019.

  2. Luís Eça, Rui Lopes, Filipe Soares Pereira, Guilherme Vaz, "Numerical and Parameter Uncertainties: Are they independent?", ASME Verification and Validation Symposium 2019, Las Vegas, USA

  3. Paulo J. Silva, Orlando Oliveira, "Lattice Landau gauge quark propagator at finite temperature", PoS Confinement2018 (2019) 163

2018

  1. David Dudal, Orlando Oliveira, Paulo Silva, "High Precision Statistical Landau Gauge Lattice Gluon Propagator Computation", PoS Confinement2018 (2019) 265, PoS LATTICE2018 (2018) 321 

  2. Attilio Cucchieri, David Dudal , Tereza Mendes , Orlando Oliveira , Martin Roelfs , Paulo J. Silva,"Ghost Sector in Minimal Linear Covariant Gauge", PoS Confinement2018 (2018) 043

  3. Attilio Cucchieri, David Dudal , Tereza Mendes , Orlando Oliveira , Martin Roelfs , Paulo J. Silva,"Lattice Computation of the Ghost Propagator in Linear Covariant Gauges", PoS LATTICE2018 (2018) 252

  4. Paulo J. Silva, Orlando Oliveira, David Dudal, Martin Roelfs, "Finite temperature gluon propagator in Landau gauge: non-zero Matsubara frequencies and spectral densities", EPJ Web Conf. 175 (2018) 07038

  5. Paulo J. Silva, Orlando Oliveira, David Dudal, Martin Roelfs, "Lattice Landau gauge gluon propagator at finite temperature: non-zero Matsubara frequencies and spectral densities", Acta Phys.Polon.Supp. 10 (2017) 995

  6. J. Baltazar, J.A.C. Falcão de Campos, J. Bosschers, D. Rijpkema,
    "Recent Development in Computational Methods for the Analysis of Ducted Propellers in Open Water", 32nd Symposium on Naval Hydrodynamics, Hamburg, Germany, 2018.

2017

  1. J. Baltazar, D. Rijpkema, J.A.C. Falcão de Campos,"On the Use of the \gamma-Re_\theta_t Transition Model for the Prediction of the Propeller Performance at Model-Scale", Fifth International Symposium on Marine Propulsors, Espoo, Finland, 2017.

  2. J. Baltazar, D. Rijpkema, J.A.C. Falcão de Campos,"Prediction of the Open-Water Performance of Ducted Propellers with a Panel Method",Fifth International Symposium on Marine Propulsors, Espoo, Finland, 2017.

2015

  1. P. Bicudo, D. Binosi, N. Cardoso, O. Oliveira, P. J. Silva, "Gauge fixing and the gluon propagator in renormalizable \xi gauges", PoS (LATTICE2015) 317

2014

  1. O. Oliveira, P. J. Silva, “Z(N) dependence of the pure Yang-Mills gluon propaga-
    tor in the Landau gauge near Tc”, PoS (LATTICE2014) 355

2011

  1. P. Martins, A. Blanco, F. Caramelo, M. Couceiro, N.C. Ferreira, R. Ferreira Marques, P. Fonte, L. Mendes, P. Crespo, A direct time-of-flight reconstruction for whole-body single-bed RPC-PET: Results from lesion and anthropomorphic simulated data, In Conf. Records 2011 IEEE Nucl. Sci. Symp. & Med. Imag. Conf. (NSS-MIC), Valencia, Spain, October 2011, pp.2610-2616, http://dx.doi.org/10.1109/NSSMIC.2011.6152701

  2. A.K. Biegun, E. Seravalli, P. Cambraia Lopes, I. Rinaldi, M. Pinto, D. Oxley, P. Dendooven, F. Verhaegen, K. Parodi, D.R. Schaart, P. Crespo, Range and density variations monitoring during proton therapy based on time-of-flight detection of prompt gamma radiation, In Conf. Records 2011 IEEE Nucl. Sci. Symp. & Med. Imag. Conf. (NSS-MIC), Valencia, Spain, October 2011, pp. 3492-3495, http://dx.doi.org/10.1109/NSSMIC.2011.6152641

2010

  1. L. Cruzeiro and P.A. Lopes, “Parallel Computing and Protein Design”, in IBERGRID - 4th Iberian Grid Infrastructure Conference Proceedings, A. Proença, A. Pina, J.G. Tobío and L. Ribeiro, Eds., Netbiblo, S.L., Spain, 2010, pp. 132-143.

 2009

  1. Silva, C.G., Palma, R., Simões, J.R., Loureiro-Ferreira, N., Simões, C.J.V, Swain, M., Dubitzky, W., Brito, R.M.M. P-found GRID: A Grid-enabled repository prototype for protein simulation data, Proceedings of the Third Iberian Grid Infractructure Conference, IBERGRID’ 2009, Valência, Espanha, pp. 54-61.

2008

  1. Silva, C.G., Brito,J., Swain,M., Dubitzky, W., Brito, R.M.M., P-found GRID: A distributed repository for protein folding and unfolding simulations, Proceedings of the Second Iberian Grid Infractructure Conference, IBERGRID’2008, Porto, Portugal, pp. 152-162.  

 2007

  1. P. Alberto, P. Almeida, M. Fiolhais, M. Oliveira e L. Pinto, Milipeia: A new cluster at the University of Coimbra, Proceedings IBERGRID, 1st Iberian Grid Infrastructure Conference, J. Tobío et al. (Eds.), Fundación CESGA, ISBN 978-84-611-6634-3.