Péter G. Szalay

professor of chemistry

Eötvös Loránd University

Hungary

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Professor Péter G. Szalay is a faculty member in the Department of Chemistry at ELTE Eötvös Loránd University in Hungary. His research interests include theoretical and computational chemistry, with recent contributions focusing on molecular conductance, excited state dynamics, and electron transport phenomena. His work is characterized by innovative approaches such as coupled-cluster methods and embedding techniques, demonstrating significant advancements in understanding molecular interactions and properties.

Articles (20)

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2025

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2020

Collaborators (8)

Devin Matthews

Assistant Professor

Southern Methodist University

UNITED STATES

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Stella Stopkowicz

Professor for Physical and Theoretical Chemistry

Saarland University

GERMANY

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Marcel Nooijen

University of Waterloo

CANADA

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Felix Plasser

Lecturer

Loughborough University

UNITED KINGDOM

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Anita Schneiker

Eötvös Loránd University

HUNGARY

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Markus Oppel

Universität Wien

AUSTRIA

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Gyorgy Tarczay

assistant professor, associate professor, full professor (2018-)

Eötvös Loránd Tudományegyetem

HUNGARY

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Mihály Kállay

Budapest University of Technology and Economics

HUNGARY

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Péter G. Szalay

Research Interests

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About

Articles (20)

COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and Dynamics

Tribute to Rodney J. Bartlett

Foreword to the Special Issue for Hans Lischka

Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding

Low-lying excited states of linear all-trans polyenes: the σ–π electron correlation and the description of ionic states

H-atom-assisted formation of key radical intermediates in interstellar sugar synthesis

Vibronic Coupling Effects in the Photoelectron Spectrum of Ozone: A Coupled-Cluster Approach

Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects

Accuracy of projected atomic virtual orbital space in embedding applications

Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages

Benchmarking Aspects of Ab Initio Fragment Models for Accurate Excimer Potential Energy Surfaces

Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models

Performance of Multilevel Methods for Excited States

Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N‐heterocycles

Introduction to the John Stanton special issue

First-principles interpretation of electron transport through single-molecule junctions using molecular dynamics of electron attached states

Improved Description of Charge-Transfer Potential Energy Surfaces via Spin-Component-Scaled CC2 and ADC(2) Methods

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

Potential energy surfaces of charge transfer states

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

Collaborators (8)

Devin Matthews

Stella Stopkowicz

Marcel Nooijen

Felix Plasser

Anita Schneiker

Markus Oppel

Gyorgy Tarczay

Mihály Kállay

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