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Theoretical and Computational Chemistry

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Bónis Barcza

3 results in Authors: Bónis Barcza

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

606

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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

289

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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

260

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