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Theoretical and Computational Chemistry

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Ádám B. Szirmai

4 results in Authors: Ádám B. Szirmai

Theoretical and Computational Chemistry

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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Theoretical and Computational Chemistry

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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Theoretical and Computational Chemistry

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

221

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Theoretical and Computational Chemistry

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

531

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