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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

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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Chemical Engineering and Industrial Chemistry

Working Paper

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru-Guzik

Version 1 posted 18 May 2023

1,208

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3

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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Catalysis

Review

Reporting activities for the oxygen evolution reaction: Do we compare apples to apples?

Marcel Risch

Version 1 posted 01 September 2023

93

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Catalysis

Working Paper

Key role of density functional approximation in predicting M-N-C catalyst activities for oxygen reduction

Brett Henderson, Sofia Donnecke, Scott N. Genin, Ilya G. Ryabinkin, Irina Paci

Version 2 posted 16 May 2024

149

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Theoretical and Computational Chemistry

Working Paper

Massive Assessment of the Geometries of Atmospheric Molecular Clusters

Andreas Buchgraitz Jensen, Jonas Elm

Version 1 posted 09 August 2024

102

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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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Theoretical and Computational Chemistry

Working Paper

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

Friedrich Hastedt, Rowan M. Bailey, Klaus Hellgardt, Sophia N. Yaliraki, Ehecatl Antonio del Rio Chanona, Dongda Zhang

Version 3 posted 12 February 2024

919

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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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23 results in benchmarking in Keywords: benchmarking

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

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

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

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

Reporting activities for the oxygen evolution reaction: Do we compare apples to apples?

Key role of density functional approximation in predicting M-N-C catalyst activities for oxygen reduction

Massive Assessment of the Geometries of Atmospheric Molecular Clusters

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

Investigating the Reliability and Interpretability of Machine Learning Frameworks for Chemical Retrosynthesis

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

23 results in Keywords: benchmarking