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Chemistry
Hungary
2026

D-Index & Metrics

Chemistry

D-Index
55
Citations
12357
World Ranking
12022
National Ranking
11

Research.com Recognitions

  • 2026 - Research.com Chemistry in Hungary Leader Award
  • 2025 - Research.com Chemistry in Hungary Leader Award
  • 2022 - Research.com Chemistry in Hungary Leader Award
  • Member of the European Academy of Sciences and Arts
  • Member of the European Academy of Sciences and Arts
  • Member of the European Academy of Sciences and Arts
  • Member of the European Academy of Sciences and Arts
  • Member of the European Academy of Sciences and Arts

Overview

Péter G. Szalay is affiliated with Eötvös Loránd University in Hungary and has contributed extensively to the field of physics and astronomy, with a focus on atomic and molecular physics, optics, and related subfields. Their research encompasses physical and theoretical chemistry, spectroscopy, and materials chemistry, among others.

Their main fields of study include:

  • Physics and Astronomy

The subfields of study are:

  • Atomic and Molecular Physics, and Optics
  • Electrical and Electronic Engineering
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Chemistry

Key topics in Szalay's work cover:

  • Advanced Chemical Physics Studies
  • Molecular Junctions and Nanostructures
  • Spectroscopy and Quantum Chemical Studies
  • Photochemistry and Electron Transfer Studies
  • Spectroscopy and Laser Applications
  • Quantum and electron transport phenomena
  • Machine Learning in Materials Science

Frequent publication venues for their work include:

  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry A
  • Molecular Physics
  • Journal of Computational Chemistry
  • The Journal of Chemical Physics

Frequent co-authors collaborating with Péter G. Szalay are:

  • Attila Tajti
  • Dávid P. Jelenfi
  • Ádám B. Szirmai
  • John F. Stanton
  • Adélia J. A. Aquino

Notable recent papers authored or co-authored by Szalay include:

  • "Coupled-cluster techniques for computational chemistry: The CFOUR program package" (2020), published in The Journal of Chemical Physics
  • "A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods" (2020), published in Journal of Chemical Theory and Computation
  • "The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry" (2020), published in The Journal of Chemical Physics
  • "Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods" (2020), published in Journal of Chemical Theory and Computation
  • "Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models" (2022), published in Journal of Chemical Theory and Computation

Péter G. Szalay has been recognized as a member of the European Academy of Sciences and Arts.

Best Publications

  • HEAT: High accuracy extrapolated ab initio thermochemistry.

    Attila Tajti;Péter G. Szalay;Péter G. Szalay;Attila G. Császár;Mihály Kállay

  • Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

    Péter G. Szalay;Thomas Müller;Gergely Gidofalvi;Hans Lischka

  • Coupled-cluster techniques for computational chemistry: The CFOUR program package

    Devin A. Matthews;Lan Cheng;Michael E. Harding;Filippo Lipparini

  • Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI

    Péter G. Szalay;Rodney J. Bartlett

  • Multireference Approaches for Excited States of Molecules.

    Hans Lischka;Hans Lischka;Hans Lischka;Dana Nachtigallová;Adélia J.A. Aquino;Adélia J.A. Aquino;Adélia J.A. Aquino;Péter G. Szalay

  • A progress report on the status of the COLUMBUS MRCI program system

    Ron Shepard;Isaiah Shavitt;Russell M. Pitzer;Donald C. Comeau

  • High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.

    Yannick J. Bomble;Juana Vázquez;Mihály Kállay;Christine Michauk

  • High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

    Hans Lischka;Ron Shepard;Russell M. Pitzer;Isaiah Shavitt;Isaiah Shavitt

  • IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I

    Branko Ruscic;James E. Boggs;Alexander Burcat;Attila G. Császár

  • Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism.

    Hans Lischka;Michal Dallos;Péter G. Szalay;David R. Yarkony

  • A general state-selective multireference coupled-cluster algorithm

    Mihály Kállay;Péter G. Szalay;Péter R. Surján

  • Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis

    Péter G. Szalay;Rodney J. Bartlett

  • Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene.

    Michal Dallos;Hans Lischka;Ron Shepard;David R. Yarkony

  • Columbus—a program system for advanced multireference theory calculations

    Hans Lischka;Thomas Müller;Péter G. Szalay;Isaiah Shavitt

  • A general multireference configuration interaction gradient program

    R. Shepard;H. Lischka;P. G. Szalay;T. Kovar

  • Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory.

    Jürgen Gauss;Attila Tajti;Mihály Kállay;John F. Stanton

  • A systematic theoretical investigation of the valence excited states of the diatomic molecules B2, C2, N2 and O2

    Thomas Müller;Michal Dallos;Hans Lischka;Zsófia Dubrovay

  • Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations

    H. Köppel;M. Döscher;I. Bâldea;H.-D. Meyer

  • Decomposition modes of dioxirane, methyldioxirane and / dimethyldioxirane — a CCSD T , MR-AQCC and DFT investigation

    Dieter Cremer;Elfi Kraka;Peter G Szalay

  • High-level electron correlation calculations on formamide and the resonance model

    Géza Fogarasi;Péter G. Szalay

Frequent Co-Authors

Hans Lischka
Hans Lischka Texas Tech University
John F. Stanton
John F. Stanton University of Florida
Jürgen Gauss
Jürgen Gauss Johannes Gutenberg University of Mainz
Rodney J. Bartlett
Rodney J. Bartlett University of Florida
Attila G. Császár
Attila G. Császár Eötvös Loránd University
Thomas J. Müller
Thomas J. Müller Leibniz Association
Alfred Karpfen
Alfred Karpfen University of Vienna
Adelia J. A. Aquino
Adelia J. A. Aquino Texas Tech University
Horst Köppel
Horst Köppel Heidelberg University
Mario Barbatti
Mario Barbatti Aix-Marseille University

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