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9 results in Authors: Péter G. Szalay

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

330

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 3 posted 18 March 2022

199

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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

110

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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

231

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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

393

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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

251

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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 1 posted 23 February 2024

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Theoretical and Computational Chemistry

Working Paper

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay

Version 2 posted 13 March 2024

171

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Physical Chemistry

Working Paper

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 2 posted 29 September 2022

242

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9 results in Péter G. Szalay in Authors: Péter G. Szalay

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

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

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

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

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

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

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

9 results in Authors: Péter G. Szalay