| 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 | 473 | 1987 |
| 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 | 443 | 1996 |
| Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional Representation via A Double Many‐Body Expansion Method AJC Varandas Advances in Chemical Physics 74, 255-338, 1988 | 388 | 1988 |
| 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 | 282 | 1990 |
| The vENUS software package WL Hase, RJ Duchovic, X Hu, A Komornicki, KF Lim, DH Lu, ... Quantum Chemistry Program Exchange (QCPE) Bulletin 16, 671, 1996 | 260 | 1996 |
| 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 | 231 | 2006 |
| Extrapolating to the one-electron basis-set limit in electronic structure calculations AJC Varandas The Journal of chemical physics 126 (24), 2007 | 202 | 2007 |
| Basis-set extrapolation of the correlation energy AJC Varandas The Journal of Chemical Physics 113 (20), 8880-8887, 2000 | 187 | 2000 |
| 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 | 159* | 1996 |
| 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 | 156 | 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 | 146 | 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 | 145 | 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 | 144 | 1988 |
| 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 | 130 | 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 | 130 | 1977 |
| 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 | 121 | 1991 |
| 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 | 117 | 1985 |
| 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 | 111 | 1994 |
| A useful triangular plot of triatomic potential energy surfaces AJC Varandas Chemical physics letters 138 (5), 455-461, 1987 | 109 | 1987 |
| 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 | 108 | 1982 |
Pedro Jorge dos Santos Branco Carid...Universidade de Coimbra在 uc.pt 的电子邮件经过验证
