دنبال کردن
Péter G. Szalay
Péter G. Szalay
Professor of Chemistry, ELTE Eötvös Loránd University
ایمیل تأیید شده در chem.elte.hu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
8982004
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
8082012
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
5622020
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
5361993
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
4952001
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
4771988
Multireference approaches for excited states of molecules‏
H Lischka, D Nachtigallova, AJA Aquino, PG Szalay, F Plasser, ...‏
Chemical reviews 118 (15), 7293-7361, 2018‏
4092018
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
4062006
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
3512005
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
3402004
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
2941995
A general state-selective multireference coupled-cluster algorithm‏
M Kállay, PG Szalay, PR Surján‏
The Journal of chemical physics 117 (3), 980-990, 2002‏
2932002
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
2792020
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
2442004
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
2422011
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
2381992
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
2252006
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
2042003
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
1671998
High-level electron correlation calculations on formamide and the resonance model‏
G Fogarasi, PG Szalay‏
The Journal of Physical Chemistry A 101 (7), 1400-1408, 1997‏
1571997
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20