Péter R. Nagy

Budapest University of Technology and Economics — Hungary

Physics and Astronomy · Physical Sciences

23h-index2.5kcitations92works4.72yr avg
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Research Topics

Advanced Chemical Physics Studies(38), Spectroscopy and Quantum Chemical Studies(18), Machine Learning in Materials Science(14), Advanced NMR Techniques and Applications(9), Non-Invasive Vital Sign Monitoring(8)

Publications92 total

Development of local natural orbital arbitrary order coupled cluster methods and assessment through connected quadruples
2026Open Access
Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems
2025
Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems
2025
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
Nature Communications·2025· 4 citedOpen Access
Hybrid DFT Quality Thermochemistry and Environment Effects at GGA Cost via Local Quantum Embedding
Journal of Chemical Theory and Computation·2025Open Access
Hybrid DFT quality thermochemistry and environment effects at GGA cost via local quantum embedding
2025
Understanding DFT Uncertainties for More Reliable Reactivity Predictions by Advancing the Analysis of Error Sources
Journal of Chemical Theory and Computation·2025· 4 citedOpen Access
Understanding DFT uncertainties for more reliable reactivity predictions by advancing the analysis of error sources
2025
Understanding DFT uncertainties for more reliable reactivity predictions by advancing the analysis of error sources
2025Open Access
Accurate Density Functional Theory for Non-Covalent Interactions in Charged Systems
2025Open Access
Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation
Journal of Chemical Theory and Computation·2025· 8 citedOpen Access
Overview of Developments in the MRCC Program System
The Journal of Physical Chemistry A·2025· 43 citedOpen Access
Enabling accurate and large-scale explicitly correlated CCSD(T) computations via a reduced-cost and parallel implementation
2025
An overview of developments in the MRCC program system
2025· 1 citedOpen Access
Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions
2025· 2 citedOpen Access
A mozgatott felfüggesztésű inga dinamikai és számítógépes vizsgálata
Gradus·2025Open Access
Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments
Chemical Physics Letters·2024· 1 citedOpen Access
Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments
2024Open Access
Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications
The Journal of Physical Chemistry A·2024· 2 citedOpen Access
Advancing non-atom-centered basis methods for more accurate interaction energies: benchmarks and large-scale applications
2024Open Access
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Frequent Co-authors

Mihály Kállay(22), László Gyevi‐Nagy(9), Ágnes Szabados(8), Dávid Mester(6), József Csóka(5), Bence Hégely(5), Péter R. Śurján(5), Gyula Samu(4), P. Bernát Szabó(4), Sameer Varma(4), Bence Ladóczki(3), Imre Pápai(3), Réka A. Horváth(3), Balázs D. Lőrincz(3), Vered Wineman‐Fisher(3), Alexandre Tkatchenko(3), Klára Petrov(2), V. Murg(2), Frank Verstraete(2), Reinhold Schneider(2)