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Péter R. Nagy
Péter R. Nagy
Molecular Quantum Simulation Research Group, Budapest University of Technology and Economics
在 vbk.bme.hu 的电子邮件经过验证 - 首页
标题
引用次数
引用次数
年份
The MRCC program system: Accurate quantum chemistry from water to proteins
M Kállay, PR Nagy, D Mester, Z Rolik, G Samu, J Csontos, J Csóka, ...
The Journal of Chemical Physics 152 (7), 074107, 2020
3352020
Mrcc, a quantum chemical program suite, 2019
M Kállay, PR Nagy, Z Rolik, D Mester, G Samu, J Csontos, J Csóka, ...
For the current version, see: http://www. mrcc. hu, 2019
300*2019
Catalytic Hydrogenation with Frustrated Lewis Pairs: Selectivity Achieved by SizeExclusion Design of Lewis Acids
G Erős, K Nagy, H Mehdi, I Pápai, P Nagy, P Király, G Tárkányi, T Soós
Chemistry-A European Journal 18 (2), 574-585, 2012
1772012
Approaching the basis set limit of CCSD (T) energies for large molecules with local natural orbital coupled-cluster methods
PR Nagy, M Kállay
Journal of chemical theory and computation 15 (10), 5275-5298, 2019
1352019
Optimization of the linear-scaling local natural orbital CCSD (T) method: improved algorithm and benchmark applications
PR Nagy, G Samu, M Kállay
Journal of chemical theory and computation 14 (8), 4193-4215, 2018
1232018
Tree tensor network state with variable tensor order: An efficient multireference method for strongly correlated systems
V Murg, F Verstraete, R Schneider, PR Nagy, O Legeza
Journal of chemical theory and computation 11 (3), 1027-1036, 2015
1082015
Exact density functional and wave function embedding schemes based on orbital localization
B Hégely, PR Nagy, GG Ferenczy, M Kállay
The Journal of Chemical Physics 145 (6), 064107, 2016
1042016
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
YS Al-Hamdani*, PR Nagy*, A Zen, D Barton, M Kállay, JG Brandenburg, ...
Nature Communications 12 (1), 1-12, 2021
902021
An integral-direct linear-scaling second-order Møller–Plesset approach
PR Nagy, G Samu, M Kállay
Journal of Chemical Theory and Computation 12 (10), 4897-4914, 2016
892016
Optimization of the linear-scaling local natural orbital CCSD (T) method: Redundancy-free triples correction using Laplace transform
PR Nagy, M Kállay
The Journal of Chemical Physics 146 (21), 214106, 2017
862017
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions
D Mester, PR Nagy, M Kállay
The Journal of Chemical Physics 146 (19), 194102, 2017
612017
Integral-direct and parallel implementation of the CCSD (T) method: algorithmic developments and large-scale applications
L Gyevi-Nagy, M Kállay, PR Nagy
Journal of chemical theory and computation 16 (1), 366-384, 2019
592019
Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments
D Mester, PR Nagy, M Kállay
The Journal of Chemical Physics 148 (9), 094111, 2018
522018
Perspectives of APSGbased multireference perturbation theories
P Jeszenszki, PR Nagy, T Zoboki, Á Szabados, PR Surján
International Journal of Quantum Chemistry 114 (16), 1048-1052, 2014
512014
Accurate Reduced-Cost CCSD (T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications
L Gyevi-Nagy, M Kállay, PR Nagy
Journal of Chemical Theory and Computation 17 (2), 860, 2021
492021
Dual basis set approach for density functional and wave function embedding schemes
B Hégely, PR Nagy, M Kállay
Journal of chemical theory and computation 14 (9), 4600-4615, 2018
362018
Stereocontrol in Diphenylprolinol Silyl Ether Catalyzed Michael Additions: Steric Shielding or Curtin–Hammett Scenario?
T Földes, Á Madarász, Á Révész, Z Dobi, S Varga, A Hamza, PR Nagy, ...
Journal of the American Chemical Society 139 (47), 17052-17063, 2017
362017
Size-consistent explicitly correlated triple excitation correction
M Kállay, RA Horváth, L Gyevi-Nagy, PR Nagy
The Journal of Chemical Physics 155 (3), 034107, 2021
222021
Reduced-scaling correlation methods for the excited states of large molecules: implementation and benchmarks for the second-order algebraic-diagrammatic construction approach
D Mester, PR Nagy, M Kállay
Journal of chemical theory and computation 15 (11), 6111-6126, 2019
212019
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications
PB Szabó, J Csóka, M Kállay, PR Nagy
Journal of Chemical Theory and Computation, 2021
182021
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