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10 results in Authors: Jan Řezáč

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 2 posted 09 August 2024

473

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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

493

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Jan Řezáč

Version 1 posted 19 December 2019

549

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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

261

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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

646

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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

386

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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

442

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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

327

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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

975

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Citations

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

138

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10 results in Jan Řezáč in Authors: Jan Řezáč

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

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

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

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

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

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

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

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

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

Working with benchmark datasets in the Cuby framework

10 results in Authors: Jan Řezáč