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Physical Chemistry

Working Paper

Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 3 posted 26 December 2023

338

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Theoretical and Computational Chemistry

Working Paper

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

Ahmad Shaalan, Péter G. Szalay, Attila Tajti

Version 2 posted 28 November 2023

136

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Physical Chemistry

Working Paper

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

Paweł Wójcik, Hanna Reisler, Péter Szalay, Anna Krylov, John Stanton

Version 2 posted 05 November 2024

141

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Theoretical and Computational Chemistry

Working Paper

Accuracy of projected atomic virtual orbital space in embedding applications

Ádám B. Szirmai, Bónis Barcza, Attila Tajti, Péter G. Szalay

Version 2 posted 22 April 2024

163

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Physical Chemistry

Working Paper

Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

Attila Tajti, Péter Szalay, Roman V. Kochanov, Vladimir G. Tyuterev

Version 1 posted 07 May 2020

343

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Theoretical and Computational Chemistry

Working Paper

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

Version 4 posted 10 May 2023

492

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Physical Chemistry

Working Paper

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

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 1 posted 26 October 2021

248

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Physical Chemistry

Working Paper

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

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen, Péter Szalay

Version 1 posted 18 February 2020

615

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

Attila Tajti, Levente Tulipan, Péter Szalay

Version 1 posted 30 October 2019

369

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Physical Chemistry

Working Paper

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

Attila Tajti, Balázs Kozma, Péter Szalay

Version 2 posted 25 November 2020

429

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14 results in Péter Szalay in Authors: Péter Szalay

Interpretation of Molecular Electron Transport in Ab Initio Many-Electron Framework Incorporating Zero-point Nuclear Motion Effects

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

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

Accuracy of projected atomic virtual orbital space in embedding applications

Diagonal Born-Oppenheimer Corrections to the Ground Electronic State Potential Energy Surfaces of Ozone: Improvement of Ab Initio Vibrational Band Centers for the 16O3, 17O3 and 18O3 Isotopologues

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

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

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

Accuracy of Spin-Component Scaled ADC(2) Excitation Energies and Potential Energy Surfaces

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

14 results in Authors: Péter Szalay