A. J. C. Varandas
A. J. C. Varandas
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A general chemical dynamics computer program
WL Hase, RJ Duchovic, X Hu, A Komornicki, KF Lim, D Lu, GH Peslherbe, ...
Quantum Chem. Program Exch. Bull 16, 671, 1996
A double many‐body expansion of the two lowest‐energy potential surfaces and nonadiabatic coupling for H3
AJC Varandas, FB Brown, CA Mead, DG Truhlar, NC Blais
The Journal of Chemical Physics 86 (11), 6258-6269, 1987
Intermolecular and intramolecular potentials
AJC Varandas
Advances in Chemical Physics, Volume 74 74, 255, 2009
Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom+ hydroxyl …
MR Pastrana, LAM Quintales, J Brandao, AJC Varandas
Journal of Physical Chemistry 94 (21), 8073-8080, 1990
Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
A Hellman, EJ Baerends, M Biczysko, T Bligaard, CH Christensen, ...
The Journal of Physical Chemistry B 110 (36), 17719-17735, 2006
Extrapolating to the one-electron basis-set limit in electronic structure calculations
AJC Varandas
The Journal of chemical physics 126 (24), 244105, 2007
Basis-set extrapolation of the correlation energy
AJC Varandas
The Journal of Chemical Physics 113 (20), 8880-8887, 2000
Potential model for diatomic molecules including the united-atom limit and its use in a multiproperty fit for argon
AJC Varandas, JD da Silva
Journal of the Chemical Society, Faraday Transactions 88 (7), 941-954, 1992
Excitation function for H+O2 reaction: A study of zero‐point energy effects and rotational distributions in trajectory calculations
AJC Varandas
The Journal of chemical physics 99 (2), 1076-1085, 1993
Quasiclassical trajectory calculations of the thermal rate coefficients for the reactions H(D)+O2→OH(D)+O and O+OH(D)→O2+H(D) as a function of temperature
AJC Varandas, J Brandao, MR Pastrana
The Journal of chemical physics 96 (7), 5137-5150, 1992
A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3 from a multiproperty fit to ab initio calculations, and to experimental spectroscopic …
AJC Varandas, A Pais
Molecular Physics 65 (4), 843-860, 1988
Energy switching approach to potential surfaces: An accurate single‐valued function for the water molecule
AJC Varandas
The Journal of chemical physics 105 (9), 3524-3531, 1996
A novel non-active model to account for the leak of zero-point energy in trajectory calculations. Application to H+ O2 reaction near threshold
AJC Varandas
Chemical physics letters 225 (1-3), 18-27, 1994
A many-body expansion of polyatomic potential energy surfaces: application to H n systems
AJC Varandas, JN Murrell
Faraday Discussions of the Chemical Society 62, 92-109, 1977
A general approach to the potential energy functions of small polyatomic systems: molecules and van der Waals molecules
AJC Varandas
Journal of Molecular Structure: THEOCHEM 120, 401-424, 1985
Use of scaled external correlation, a double many‐body expansion, and variational transition state theory to calibrate a potential energy surface for FH2
GC Lynch, R Steckler, DW Schwenke, AJC Varandas, DG Truhlar, ...
The Journal of chemical physics 94 (11), 7136-7149, 1991
Quantum mechanical valence study of a bond‐breaking–bond‐forming process in triatomic systems
RF Nalewajski, SJ Formosinho, AÓJC Varandas, J Mrozek
International journal of quantum chemistry 52 (5), 1153-1176, 1994
Analytical potentials for triatomic molecules: IX. The prediction of anharmonic force constants from potential energy surfaces based on harmonic force fields and dissociation …
S Carter, IM Mills, JN Murrell, AJC Varandas
Molecular Physics 45 (5), 1053-1066, 1982
A useful triangular plot of triatomic potential energy surfaces
AJC Varandas
Chemical physics letters 138 (5), 455-461, 1987
Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of
LP Viegas, A Alijah, AJC Varandas
The Journal of chemical physics 126 (7), 074309, 2007
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