Items where Author is "Nagy, Péter R."

Article

Mester, Dávid and Nagy, Péter R. and Kállay, Mihály (2024) Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 20 (17). pp. 7453-7468. ISSN 1549-9618

Nagy, Péter R. (2024) State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms. CHEMICAL SCIENCE, 15 (36). pp. 14556-14584. ISSN 2041-6520

Csóka, József and Hégely, Bence and Nagy, Péter R. and Kállay, Mihály (2024) Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces. THE JOURNAL OF CHEMICAL PHYSICS, 160 (12). ISSN 0021-9606

Nandi, Apurba and Nagy, Péter R. (2023) Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules. ARTIFICIAL INTELLIGENCE CHEMISTRY, 2 (1). No.-100036. ISSN 29497477

Delgado, Julian M. and Nagy, Péter R. and Varma, Sameer (2023) Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 64 (2). pp. 378-392. ISSN 1549-9596

Shi, Benjamin X. and Zen, Andrea and Kapil, Venkat and Nagy, Péter R. and Grüneis, Andreas and Michaelides, Angelos (2023) Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 145 (46). pp. 25372-25381. ISSN 0002-7863

Szabó, P. Bernát and Csóka, József and Kállay, Mihály and Nagy, Péter R. (2023) Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 19 (22). pp. 8166-8188. ISSN 1549-9618

Nagy, Péter R. and Gyevi-Nagy, László and Kállay, Mihály (2021) Basis set truncation corrections for improved frozen natural orbital CCSD (T) energies. Molecular Physics. e1963495. ISSN 0026-8976, ESSN: 1362-3028

Kállay, Mihály and Horváth, Réka A. and Gyevi-Nagy, László and Nagy, Péter R. (2021) Size-consistent explicitly correlated triple excitation correction. The Journal of Chemical Physics, 155 (3). 034107. ISSN 0021-9606

Nagy, Péter R. and Al-Hamdani, Yasmine S. and Zen, Andrea and Barton, Dennis and Kállay, Mihály and Brandenburg, Jan Gerit and Tkatchenko, Alexandre (2021) Interactions between large molecules pose a puzzle for reference quantum mechanical methods. NATURE COMMUNICATIONS, 12 (1). ISSN 2041-1723

Rahman, Sanim and Wineman‐Fisher, Vered and Nagy, Péter R. and Al‐Hamdani, Yasmine and Tkatchenko, Alexandre and Varma, Sameer (2021) Methyl‐Induced Polarization Destabilizes the Noncovalent Interactions of N‐Methylated Lysines. CHEMISTRY-A EUROPEAN JOURNAL, 27 (42). pp. 11005-11014. ISSN 0947-6539

Szabó, P. Bernát and Csóka, József and Kállay, Mihály and Nagy, Péter R. (2021) Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (5). pp. 2886-2905. ISSN 1549-9618

Gyevi-Nagy, László and Kállay, Mihály and Nagy, Péter R. (2021) Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 17 (2). pp. 860-878. ISSN 1549-9618

Wineman-Fisher, Vered and Delgado, Julián Meléndez and Nagy, Péter R. and Jakobsson, Eric and Pandit, Sagar A. and Varma, Sameer (2020) Transferable interactions of Li+ and Mg2+ ions in polarizable models. JOURNAL OF CHEMICAL PHYSICS, 153 (10). p. 104113. ISSN 0021-9606

Wineman-Fisher, Vered and Al-Hamdani, Yasmine and Nagy, Péter R. and Tkatchenko, Alexandre and Varma, Sameer (2020) Improved description of ligand polarization enhances transferability of ion–ligand interactions. JOURNAL OF CHEMICAL PHYSICS, 153 (9). 094115. ISSN 0021-9606

Kállay, Mihály and Nagy, Péter R. and Mester, Dávid and Rolik, Zoltán and Samu, Gyula and Csontos, József and Csóka, József and Szabó, P. Bernát and Gyevi-Nagy, László and Hégely, Bence and Ladjánszki, István and Szegedy, Lóránt and Ladóczki, Bence and Petrov, Klára and Farkas, Máté and Mezei, Pál D. and Ganyecz, Ádám (2020) The MRCC program system: Accurate quantum chemistry from water to proteins. JOURNAL OF CHEMICAL PHYSICS, 152 (7). 074107. ISSN 0021-9606

Gyevi-Nagy, László and Kállay, Mihály and Nagy, Péter R. (2020) Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 16 (1). pp. 366-384. ISSN 1549-9618

Mester, David and Nagy, Péter R. and Kallay, Mihaly (2019) Reduced-scaling correlation methods for the excited states of large molecules: implementation and benchmarks for the second-order algebraic-diagrammatic construction approach. Journal of Chemical Theory and Computation. ISSN 1549-9618 (In Press)

Nagy, Péter R. and Kállay, Mihály (2019) Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 15. ISSN 1549-9618

Hégely, Bence and Nagy, Péter R. and Kállay, Mihály (2018) Dual basis set approach for density functional and wave function embedding schemes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION (14). pp. 4600-4615. ISSN 1549-9618

Földes, Tamás and Madarász, Ádám and Révész, Ágnes and Dobi, Zoltán and Varga, Szilárd and Hamza, Andrea and Nagy, Péter R. and Pápai, Imre (2017) Stereocontrol in Diphenylprolinol Silyl Ether Catalyzed Michael Additions: Steric Shielding or Curtin–Hammett Scenario? JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139 (47). pp. 17052-17063. ISSN 0002-7863

Nagy, Péter R. and Koltai, János and Surján, Péter R. and Kürti, Jenő and Szabados, Ágnes (2016) Resonance Raman Optical Activity of Single Walled Chiral Carbon Nanotubes. JOURNAL OF PHYSICAL CHEMISTRY A, 120 (28). pp. 5527-5538. ISSN 1089-5639

Tóth, Zsuzsanna and Nagy, Péter R. and Jeszenszki, Péter and Szabados, Ágnes (2015) Novel orthogonalization and biorthogonalization algorithms - Towards multistate multiconfiguration perturbation theory. THEORETICAL CHEMISTRY ACCOUNTS, 134. p. 100. ISSN 1432-881X