| HEAT: High accuracy extrapolated ab initio thermochemistry A Tajti, PG Szalay, AG Császár, M Kállay, J Gauss, EF Valeev, ... The Journal of chemical physics 121 (23), 11599-11613, 2004 | 905 | 2004 |
| Multiconfiguration self-consistent field and multireference configuration interaction methods and applications PG Szalay, T Muller, G Gidofalvi, H Lischka, R Shepard Chemical reviews 112 (1), 108-181, 2012 | 817 | 2012 |
| Coupled-cluster techniques for computational chemistry: The CFOUR program package DA Matthews, L Cheng, ME Harding, F Lipparini, S Stopkowicz, TC Jagau, ... The Journal of Chemical Physics 152 (21), 2020 | 562 | 2020 |
| Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI PG Szalay, RJ Bartlett Chemical physics letters 214 (5), 481-488, 1993 | 539 | 1993 |
| High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit … H Lischka, R Shepard, RM Pitzer, I Shavitt, M Dallos, T Müller, PG Szalay, ... Physical Chemistry Chemical Physics 3 (5), 664-673, 2001 | 499 | 2001 |
| A progress report on the status of the COLUMBUS MRCI program system R Shepard, I Shavitt, RM Pitzer, DC Comeau, M Pepper, H Lischka, ... International Journal of Quantum Chemistry 34 (S22), 149-165, 1988 | 480 | 1988 |
| Multireference approaches for excited states of molecules H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ... Chemical reviews 118 (15), 7293-7361, 2018 | 412 | 2018 |
| High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification YJ Bomble, J Vázquez, M Kállay, C Michauk, PG Szalay, AG Császár, ... The Journal of chemical physics 125 (6), 2006 | 405 | 2006 |
| IUPAC critical evaluation of thermochemical properties of selected radicals. Part I B Ruscic, JE Boggs, A Burcat, AG Császár, J Demaison, R Janoschek, ... Journal of physical and chemical reference data 34 (2), 573-656, 2005 | 350 | 2005 |
| Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism H Lischka, M Dallos, PG Szalay, DR Yarkony, R Shepard The Journal of chemical physics 120 (16), 7322-7329, 2004 | 342 | 2004 |
| A general state-selective multireference coupled-cluster algorithm M Kállay, PG Szalay, PR Surján The Journal of chemical physics 117 (3), 980-990, 2002 | 292 | 2002 |
| Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis PG Szalay, RJ Bartlett The Journal of chemical physics 103 (9), 3600-3612, 1995 | 292 | 1995 |
| CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package JF Stanton, J Gauss, L Cheng, ME Harding, DA Matthews, PG Szalay With contributions from AA Auer, RJ Bartlett, U. Benedikt, C. Berger, DE …, 2020 | 288 | 2020 |
| Columbus—a program system for advanced multireference theory calculations H Lischka, T Müller, PG Szalay, I Shavitt, RM Pitzer, R Shepard Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (2), 191-199, 2011 | 245 | 2011 |
| Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene M Dallos, H Lischka, R Shepard, DR Yarkony, PG Szalay The Journal of chemical physics 120 (16), 7330-7339, 2004 | 243 | 2004 |
| A general multireference configuration interaction gradient program R Shepard, H Lischka, PG Szalay, T Kovar, M Ernzerhof The Journal of chemical physics 96 (3), 2085-2098, 1992 | 239 | 1992 |
| Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory J Gauss, A Tajti, M Kállay, JF Stanton, PG Szalay The Journal of chemical physics 125 (14), 2006 | 227 | 2006 |
| Analytic first derivatives for general coupled-cluster and configuration interaction models M Kállay, J Gauss, PG Szalay The Journal of chemical physics 119 (6), 2991-3004, 2003 | 203 | 2003 |
| CFour JF Stanton, J Gauss, ME Harding, PG Szalay, AA Auer, RJ Bartlett, ... A quantum chemical program package, 8131-8191, 2016 | 200 | 2016 |
| Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane—A CCSD (T), MR-AQCC and DFT investigation D Cremer, E Kraka, PG Szalay Chemical physics letters 292 (1-2), 97-109, 1998 | 165 | 1998 |
Attila TajtiPostdoctoral Research Fellow, Institute of Chemistry, Eötvös Loránd UniversityEmail được xác minh tại chem.elte.hu