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10 results in Authors: Jan Řezáč

Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Jan Řezáč

Version 1 posted 19 December 2019

574

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

Jan Řezáč

Version 1 posted 06 July 2020

673

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Kristian Kříž, Martin Nováček, Jan Řezáč

Version 1 posted 21 December 2020

527

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Theoretical and Computational Chemistry

Working Paper

Working with benchmark datasets in the Cuby framework

Jan Řezáč, Outi Vilhelmiina Kontkanen, Martin Nováček

Version 1 posted 14 February 2024

160

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Theoretical and Computational Chemistry

Working Paper

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

Adam Pecina, Jindřich Fanfrlík, Martin Lepšík, Jan Řezáč

Version 1 posted 13 July 2023

1,030

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Citations

Theoretical and Computational Chemistry

Working Paper

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

Martin Nováček, Jan Řezáč

Version 3 posted 06 December 2024

754

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Theoretical and Computational Chemistry

Working Paper

On the role of charge transfer in many-body non-covalent interactions

Jan Řezáč, Aurélien de la Lande

Version 3 posted 04 July 2023

280

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Jan Řezáč

Version 1 posted 12 January 2022

468

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 4: σ-Hole Interactions

Kristian Kříž, Jan Řezáč

Version 1 posted 22 February 2022

412

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Theoretical and Computational Chemistry

Working Paper

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

Chandler Greenwell, Jan Rezac, Gregory Beran

Version 1 posted 02 November 2021

346

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10 results in Jan Řezáč in Authors: Jan Řezáč

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Working with benchmark datasets in the Cuby framework

SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

On the role of charge transfer in many-body non-covalent interactions

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Non-Covalent Interactions Atlas Benchmark Data Sets 4: σ-Hole Interactions

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

10 results in Authors: Jan Řezáč