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UC.PT

Theoretical & Computational Chemistry

Publications

Representative publications:

Dynamics of X+CH4 (X=H,O,Cl) reactions. How reliable is transition state theory for fine tuning potential energy surfaces?
Varandas, A. J. C.; Caridade, P. J. S. B.; Zhang, J. Z. H.; Cui, Q.; Han K. H.; J. Chem. Phys. 125, 064312 (2006).
DOI: 10.1063/1.2217953
Potential Energy Surface for Ground-State H(2)S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics
Song Y. Z.; Caridade, P. J. S. B. Caridade; Varandas; A. J. C., J. Phys. Chem. A 113, 9213 (2009). 
DOI: 10.1021/jp903790h
HN2((2)A ') electronic manifold. II. Ab initio based double-sheeted DMBE potential energy surface via a global diabatization angle
Mota V. C.; Varandas A. J. C.; J. Phys. Chem. A 112, 3768 (2008)
DOI: 10.1021/jp710610d
Geometrical phase effect in Jahn-Teller systems: Twofold electronic degeneracies and beyond
Varandas A. J. C.; Chem. Phys. Lett. 487, 139 (2010).
DOI: 10.1016/j.cplett.2010.01.032
How Well Can Kohn-Sham DFT Describe the HO(2) + O(3) Reaction?
Viegas L. P.; Branco, A.; Varandas, A. J. C.; J. Chem. Theory and Comput. 6, 2751 (2010).
DOI: 10.1021/ct100364x
Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential
Varandas A. J. C.; Sarkar B.; Phys. Chem. Chem. Phys. 13, 8131 (2011).
DOI: 10.1039/c0cp02598d
Anatomy of the S((1)D)+H(2) reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations
Hankel M.; Smith S. C.; Varandas A. J. C.; Phys. Chem. Chem. Phys. 13, 13645 (2011).
DOI: 10.1039/c1cp20127a
On the role of dynamical barriers in barrierless-reactions at low energies: S(1D) + H2
Lara M.; Jambrina, P. G.; Varandas, A. J. C.; Launay, J.-M.; Aoiz, F. J.; J. Chem. Phys. 135, 134313 (2011).
DOI: 10.1063/1.3644337
Ab Initio Based Double-Sheeted DMBE Potential Energy Surface for N3(2A″) and Exploratory Dynamics Calculations
Galvão, B. L. R.; Varandas, A. J. C.; J. Phys. Chem. A 44, 12390 (2011).
DOI: 10.1021/jp2073396
The Jahn-Teller effect in the triply-degenerate electronic state of methane radical cation
Mondal, T.; Varandas, A. J. C.; J. Chem. Phys. 135, 174304 (2011).
DOI: 10.1063/1.3658641
Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2
Rodrigues, S. P. J.; Fontes, A. C. G.; Li, Y. Q.; Varandas A. J. C.; Chem. Phys. Lett. 516, 17 (2011).
DOI: 10.1016/j.cplett.2011.09.050

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2011:

Toward the Modeling of the NO(2)((2)A '') Manifold
Mota V. C.; Caridade P. J. S. B.; Varandas A. J. C.; Int. J. Quantum Chem. 111, 3776 (2011).
DOI: 10.1002/qua.22907
Refining to near spectroscopic accuracy the double many-body expansion potential energy surface for ground-state NH2
Rodrigues, S. P. J.; Fontes, A. C. G.; Li, Y. Q.; Varandas A. J. C.; Chem. Phys. Lett. 516, 17 (2011).
DOI: 10.1016/j.cplett.2011.09.050
A study of the geometrical phase effect on scattering processes: Validity of the extended-Longuet-Higgins formalism for a four-fold Jahn-Teller type model system
Sarkar B.; Varandas A. J. C.; Chem. Phys. 389, 81 (2011).
DOI: 10.1016/j.chemphys.2011.08.008
On the role of dynamical barriers in barrierless reactions at low energies: S(1)D)+H(2)
Lara M.; Jambrina P. G.; Varandas A. J. C.; J. Chem. Phys. 135, 134313 (2011).
DOI: 10.1063/1.3644337
Quantum calculations for the S((1)D) + H(2) reaction employing the ground adiabatic electronic state
Hankel, M.; Smith, S. C.; Varandas, A. J. C.; Phys. Scr. 84, 028102 (2011).
DOI: 10.1088/0031-8949/84/02/028102
18th European Conference on Dynamics of Molecular Systems
Varandas, A. J. C.; Phys. Scr. 84, 028101 (2011).
DOI: 10.1088/0031-8949/84/02/028101
Significant nonadiabatic effects in the C plus CH reaction dynamics
Yang, H.; Hankel, M.; Zheng, Y.; Varandas, A. J. C.; J. Chem. Phys. 135, 024306 (2011).
DOI: 10.1063/1.3599477
Quasiclassical trajectory study of the C((1)D)+H(2) reaction and isotopomeric variants: Kinetic isotope effect and CD/CH branching ratio
Joseph, S.; Caridade, P. J. S. B.; Varandas, A. J. C.; J. Phys. Chem. A 115, 7882 (2011).
DOI: 10.1021/jp2032912
Quasiclassical trajectory study of the rotational distribution for the O + NO(v=0) fundamental vibrational excitation
Galvao, B. R. L.; Corzo-Espinoza, J. A.; Caridade, P. J. S. B.; Varandas, A. J. C.; Int. J. Chem. Kinet. 43, 352 (2011).
DOI: 10.1002/kin.20560
Accurate double many-body expansion potential energy surface for ground-state HS(2) based on ab initio data extrapolated to the complete basis set limit
Song, Y. Z.; Varandas, A. J. C.; J. Phys. Chem. A 115, 5274 (2011).
DOI: 10.1021/jp201980m
The HO(2)+O(3) reaction: Current status and prospective work
Varandas, A. J. C.; Viegas, L. P.; Comput. Theor. Chem. 965, 291 (2011).
DOI: 10.1016/j.comptc.2010.09.010
Helium-Fullerene Pair Interactions: An Ab Initio Study by Perturbation Theory and Coupled Cluster Methods
Varandas, A. J. C.; Int. J. Quantum Chem. 111, 416 (2011).
DOI: 10.1002/qua.22749
On the stability of the elusive HO(3) radical
Varandas, A. J. C.; Phys. Chem. Chem. Phys. 13, 15619 (2011).
DOI: 10.1039/c1cp20791a
Anatomy of the S((1)D)+H(2) reaction: the dynamics on two new potential energy surfaces from quantum dynamics calculations
Hankel, M.; Smith, S. C.; Varandas, A. J. C.; Phys. Chem. Chem. Phys. 13, 13645 (2011).
DOI: 10.1039/c1cp20127a
Is HO(3) minimum cis or trans? An analytic full-dimensional ab initio isomerization path
Varandas, A. J. C.; Phys. Chem. Chem. Phys. 13, 9796 (2011).
DOI: 10.1039/c1cp20221a
Generalized Born-Oppenheimer treatment of Jahn-Teller systems in Hilbert spaces of arbitrary dimension: theory and application to a three-state model potential
Varandas, A. J. C.; Sarkar, B.; Phys. Chem. Chem. Phys. 13, 8131 (2011).
DOI: 10.1039/c0cp02598d

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2010:

Accurate MRCI and CC Study of the Most Relevant Stationary Points and Other Topographical Attributes for the Ground-State C(2)H(2) Potential Energy Surface
Joseph, S.; Varandas, A. J. C.; J. Phys. Chem. A 114, 13277 (2010).
DOI: 10.1021/jp109830s
Ab Initio Study of Hydrazinyl Radical: Toward a DMBE Potential Energy Surface
Poveda, L. A.; Varandas, A. J. C.; J. Phys. Chem. A 114, 11663 (2010).
DOI: 10.1021/jp102841f
Adiabatic quantum dynamics calculations of the rate constant for the N plus NH -> N(2) + H reaction
Yang, H.; Varandas, A. J. C.; Chem. Phys. Lett. 497, 162 (2010).
DOI: 10.1016/j.cplett.2010.08.005
Accurate Potential Energy Surface for the 1(2)A ' State of NH(2): Scaling of External Correlation Versus Extrapolation to the Complete Basis Set Limit
Li, Y. Q.; Varandas, A. J. C.; J. Phys. Chem. A 114, 9644 (2010).
DOI: 10.1021/jp100273r
How Well Can Kohn-Sham DFT Describe the HO(2) + O(3) Reaction?
Viegas, L. P.; Branco, A.; Varandas, A. J. C.; J. Chem. Theory Comput. 6, 2751 (2010).
DOI: 10.1021/ct100364x
Extrapolation to the Complete Basis Set Limit without Counterpoise. The Pair Potential of Helium Revisited
Varandas, A. J. C.; J. Phys. Chem. A 114, 8505 (2010).
DOI: 10.1021/jp908835v
Spin-component-scaling second-order Moller-Plesset theory and its variants for economical correlation energies: Unified theoretical interpretation and use for quartet N(3)
Varandas, A. J. C.; J. Chem. Phys. 133, 064104 (2010).
DOI: 10.1063/1.3465551
Quasi-classical trajectory and quantum mechanics study of the reaction H((2)S) + NH -> N((4)S) + H(2)
Han, B.R.; Yang, H. A.; Zheng, Y.J.; Varandas, A. J. C.; Chem. Phys. Lett. 493, 225 (2010).
DOI: 10.1016/j.cplett.2010.05.049
Quasiclassical Trajectory Study of Atom-Exchange and Vibrational Relaxation Processes in Collisions of Atomic and Molecular Nitrogen
Caridade, P. J. S. B.; Galvão, B. R. L.; Varandas, A. J. C.; J. Phys. Chem. A 114, 6063 (2010)
DOI: 10.1021/jp101681m
Geometrical phase effect in Jahn-Teller systems: Twofold electronic degeneracies and beyond
Varandas, A. J. C.; Chem. Phys. Lett. 487, 139 (2010).
DOI: 10.1016/j.cplett.2010.01.032
Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C(2)H Molecule
Joseph, S.; Varandas, A. J. C.; J. Phys. Chem. A 114, 2655 (2010).
DOI: 10.1021/jp910269w
HO(2) + O(3) Reaction: Ab Initio Study and Implications in Atmospheric Chemistry
Viegas, L. P.; Varandas, A. J. C.; J. Chem. Theory Comput. 6, 412 (2010).
DOI: 10.1021/ct900370q
Dynamics study of the atmospheric reaction involving vibrationally excited O(3) with OH
Zhang, L; Luo, P. Y.; Zeng, R.; Caridade, P. J. S. B.; Varandas, A. J. C.; Phys. Chem. Chem. Phys. 12, 11362 (2010).
DOI: 10.1039/b927542h