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6 results in Authors: Péter R. Nagy

Theoretical and Computational Chemistry

Working Paper

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides

Version 2 posted 06 September 2023

482

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Theoretical and Computational Chemistry

Working Paper

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

Julian Melendez Delgado, Peter R. Nagy, Sameer Varma

Version 1 posted 21 September 2023

210

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Physical Chemistry

Working Paper

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Mirela Puleva, Leonardo Medrano Sandonas, Balázs Lőrincz, Jorge Charry, David M. Rogers, Péter R. Nagy, Alexandre Tkatchenko

Version 1 posted 17 January 2025

426

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Theoretical and Computational Chemistry

Working Paper

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

195

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Theoretical and Computational Chemistry

Working Paper

Enabling accurate and large-scale explicitly correlated CCSD(T) computations via a reduced-cost and parallel implementation

Bence Ladóczki, László Gyevi-Nagy, Péter R. Nagy, Mihály Kállay

Version 1 posted 11 February 2025

113

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Theoretical and Computational Chemistry

Working Paper

An overview of developments in the MRCC program system

Dávid Mester, Peter R. Nagy, József Csóka, László Gyevi-Nagy, P. Bernát Szabó, Réka A. Horváth, Klára Petrov, Bence Hégely, Bence Ladóczki, Gyula Samu, Balázs D. Lőrincz, Mihály Kállay

Version 1 posted 30 January 2025

118

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6 results in Péter R. Nagy in Authors: Péter R. Nagy

A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO

Polarizable AMOEBA Model for Simulating Mg2+·Protein·Nucleotide Complexes

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Enabling accurate and large-scale explicitly correlated CCSD(T) computations via a reduced-cost and parallel implementation

An overview of developments in the MRCC program system

6 results in Authors: Péter R. Nagy