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Works (10)

Overview of Developments in the MRCC Program System

The Journal of Physical Chemistry A
2025-02-27 | Journal article
DOI: 10.1021/acs.jpca.4c07807
Contributors: Dávid Mester; Péter R. Nagy; József Csóka; László Gyevi-Nagy; P. Bernát Szabó; Réka A. Horváth; Klára Petrov; Bence Hégely; Bence Ladóczki; Gyula Samu et al.
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Highly accurate real-space electron densities with neural networks

The Journal of Chemical Physics
2025-01-21 | Journal article
DOI: 10.1063/5.0236919
Contributors: Lixue Cheng; P. Bernát Szabó; Zeno Schätzle; Derk P. Kooi; Jonas Köhler; Klaas J. H. Giesbertz; Frank Noé; Jan Hermann; Paola Gori-Giorgi; Adam Foster
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An Improved Penalty-Based Excited-State Variational Monte Carlo Approach with Deep-Learning Ansatzes

Journal of Chemical Theory and Computation
2024-08-30 | Journal article
DOI: 10.1021/acs.jctc.4c00678
Contributors: P. Bernát Szabó; Zeno Schätzle; Michael T. Entwistle; Frank Noé
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Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications

Journal of Chemical Theory and Computation
2023-11-28 | Journal article
DOI: 10.1021/acs.jctc.3c00881
Contributors: P. Bernát Szabó; József Csóka; Mihály Kállay; Péter R. Nagy
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DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions

The Journal of Chemical Physics
2023-09-07 | Journal article
DOI: 10.1063/5.0157512
Contributors: Z. Schätzle; P. B. Szabó; M. Mezera; J. Hermann; F. Noé
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Mechanisms of Luminescence in Lanthanide Complexes: A Crucial Role of Metal–Ligand Covalency

Inorganic Chemistry
2022-04-25 | Journal article
DOI: 10.1021/acs.inorgchem.2c00071
Contributors: Liviu Ungur; Bernat Szabo; Zeid A. ALOthman; Abdullah A. S. Al-Kahtani; Liviu F. Chibotaru
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Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

Journal of Chemical Information and Modeling
2021-11-22 | Journal article
DOI: 10.1021/acs.jcim.1c00924
Contributors: P. Bernát Szabó; Francesc Sabanés Zariquiey; Juan J. Nogueira
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Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications

Journal of Chemical Theory and Computation
2021-05-11 | Journal article
DOI: 10.1021/acs.jctc.1c00093
Contributors: P. Bernát Szabó; József Csóka; Mihály Kállay; Péter R. Nagy
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Ansatz for the Jahn–Teller triplet instability

The Journal of Chemical Physics
2020-11-07 | Journal article
DOI: 10.1063/5.0027040
Contributors: Arnout Ceulemans; P. Bernát Szabó
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The MRCC program system: Accurate quantum chemistry from water to proteins

The Journal of Chemical Physics
2020-02-21 | Journal article
DOI: 10.1063/1.5142048
Contributors: Mihály Kállay; Péter R. Nagy; Dávid Mester; Zoltán Rolik; Gyula Samu; József Csontos; József Csóka; P. Bernát Szabó; László Gyevi-Nagy; Bence Hégely et al.
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