| 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 | 298 | 2020 |
| 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 | 295* | 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 | 175 | 2012 |
| 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 | 126 | 2019 |
| 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 | 109 | 2018 |
| 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 | 107 | 2015 |
| 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 | 101 | 2016 |
| 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 | 84 | 2016 |
| 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 | 81 | 2017 |
| 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 | 77 | 2021 |
| 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 | 57 | 2017 |
| 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 | 56 | 2019 |
| 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 | 51 | 2014 |
| 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 | 49 | 2018 |
| 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 | 42 | 2021 |
| 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 | 36 | 2017 |
| 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 | 35 | 2018 |
| 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 | 20 | 2021 |
| 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 | 20 | 2019 |
| 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 | 18 | 2021 |
Dávid MesterBudapest University of Technology and EconomicsVerified email at mail.bme.hu
