personal data approved: 2024. IV. 20. Publications |
2023
from data base, 2023. XII. 01. |
Kállay Mihály, Horváth Réka A., Gyevi-Nagy László, Nagy Péter R.: Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: (1) pp. 174-189. type of document: Journal paper/Article number of independent citations: 5 language: English URL |
2023
from data base, 2023. XII. 01. |
Mester D., Kállay M.: Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: (4) pp. 1310-1321. type of document: Journal paper/Article number of independent citations: 2 language: English URL |
2023
from data base, 2023. XII. 01. |
Mester Dávid, Kállay Mihály: Basis Set Limit of CCSD(T) Energies: Explicit Correlation Versus Density-Based Basis-Set Correction, JOURNAL OF CHEMICAL THEORY AND COMPUTATION 19: (22) pp. 8210-8222. type of document: Journal paper/Article language: English URL |
2020
from data base, 2023. XII. 01. |
Kállay Mihály, Nagy Péter R., Mester Dávid, Rolik Zoltán, Samu Gyula, Csontos József, Csóka József, Szabó P. Bernát, Gyevi-Nagy László, Hégely Bence, Ladjánszki István, Szegedy Lóránt, Ladóczki Bence, Petrov Klára, Farkas Máté, Mezei Pál D., Ganyecz Ádám: The MRCC program system: Accurate quantum chemistry from water to proteins, JOURNAL OF CHEMICAL PHYSICS 152: (7) 074107 type of document: Journal paper/Article number of independent citations: 226 language: English URL |
2019
from data base, 2023. XII. 01. |
Nagy Péter R., Kállay Mihály: 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: (10) pp. 5275-5298. type of document: Journal paper/Article number of independent citations: 85 language: English URL |
2005
from data base, 2023. XII. 01. |
Kallay M, Gauss J: Approximate treatment of higher excitations in coupled-cluster theory, JOURNAL OF CHEMICAL PHYSICS 123: 214105 type of document: Journal paper/Article number of independent citations: 285 language: English URL |
2004
from data base, 2023. XII. 01. |
Kallay M, Gauss J: Calculation of excited-state properties using general coupled-cluster and configuration-interaction models, JOURNAL OF CHEMICAL PHYSICS 121: pp. 9257-9269. type of document: Journal paper/Article number of independent citations: 288 language: English URL |
2004
from data base, 2023. XII. 01. |
Tajti A, Szalay PG, Császár AG, Kállay M, Gauss J, Valeev EF, Flowers BA, Vazquéz J, Stanton JF: HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry, JOURNAL OF CHEMICAL PHYSICS 121: (23) pp. 11599-11613. type of document: Journal paper/Article number of independent citations: 540 language: English URL |
2004
from data base, 2023. XII. 01. |
Boese AD, Oren M, Atasoylu O, Martin JML, Kallay M, Gauss J: W3 theory: Robust computational thermochemistry in the kJ/mol accuracy range, JOURNAL OF CHEMICAL PHYSICS 120: pp. 4129-4141. type of document: Journal paper/Article number of independent citations: 349 language: English URL |
2001
from data base, 2023. XII. 01. |
Kallay M, Surjan PR: Higher excitations in coupled-cluster theory, JOURNAL OF CHEMICAL PHYSICS 115: pp. 2945-2954. type of document: Journal paper/Article number of independent citations: 605 language: English URL |
| Number of independent citations to these publications: | 2385 |
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