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9 results in Authors: Jan Rezac

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

584

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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

357

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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

891

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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

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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

212

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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

531

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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

409

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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

298

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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

448

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9 results in Jan Rezac in Authors: Jan Rezac

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

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

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

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

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

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

9 results in Authors: Jan Rezac