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Materials Science

Working Paper

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

Mohammad Atif Faiz Afzal, Johannes Hachmann

Version 2 posted 25 January 2019

1,219

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Graph Neural Networks for Materials Chemistry

Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby Sumpter

Version 2 posted 22 January 2021

1,200

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2

Citations

Theoretical and Computational Chemistry

Working Paper

An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

Asim Najibi, Marcos Casanova Paez, Lars Goerigk

Version 1 posted 23 March 2021

578

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Dominique Wappett, Lars Goerigk

Version 2 posted 25 September 2023

461

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Theoretical and Computational Chemistry

Working Paper

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

Dominique A. Wappett, Lars Goerigk

Version 1 posted 17 December 2020

427

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations

Joshua Van Dijk, Marcos Casanova-Paez, Lars Goerigk

Version 2 posted 12 April 2022

264

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1

Citations

Theoretical and Computational Chemistry

Working Paper

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

Asim Najibi, LARS GOERIGK

Version 2 posted 11 August 2020

1,266

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Biological and Medicinal Chemistry

Working Paper

Benchmarking protein structure predictors to assist machine learning-guided peptide discovery

Victor Daniel Aldas-Bulos, Fabien Plisson

Version 1 posted 17 March 2023

290

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Physical Chemistry

Working Paper

Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Mohammed Bin Jassar, Carine Michel, Sara Abada, Theo De Bruin, Sylvain Tant, Carlos Nieto, Stephan N. Steinmann

Version 1 posted 17 January 2024

179

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Materials Chemistry

Working Paper

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

Michael Fischer, Jakob Brauer

Version 2 posted 20 November 2023

405

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23 results in Benchmarking in Keywords: Benchmarking

Benchmarking DFT Approaches for the Calculation of Polarizability Inputs for Refractive Index Predictions in Organic Polymers

Benchmarking Graph Neural Networks for Materials Chemistry

An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

A Guide to Benchmarking Enzymatically Catalysed Reactions: The Importance of Accurate Reference Energies and the Chemical Environment

Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

Benchmarking protein structure predictors to assist machine learning-guided peptide discovery

Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Studying the adsorption of emerging organic contaminants in zeolites with dispersion-corrected density functional theory calculations: From numbers to recommendations

23 results in Keywords: Benchmarking