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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

1,127

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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

224

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1

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

496

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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

398

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1

Citations

Catalysis

Working Paper

Can the CO2 Reduction Reaction be Improved on Cu: Selectivity and Intrinsic Activity of Functionalized Cu Surfaces

Oliver Christensen, Siqi Zhao, Zhaozong Sun, Alexander Bagger, Jeppe Vang Lauritsen, Steen Uttrup Pedersen, Kim Daasbjerg, Jan Rossmeisl

Version 6 posted 18 October 2022

1,598

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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

391

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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

250

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Physical Chemistry

Working Paper

Setting up the HyDRA blind challenge for the microhydration of organic molecules

Taija Lena Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata, Martin A. Suhm

Version 1 posted 20 September 2021

449

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1

Citations

Catalysis

Review

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

Marcel Risch

Version 1 posted 01 September 2023

79

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Physical Chemistry

Working Paper

Seven Steps to Reliable Cyclic Voltammetry Measurements for the Determination of Double Layer Capacitance

Dulce M. Morales, Marcel Risch

Version 2 posted 04 March 2021

838

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20 results in benchmarking in Keywords: benchmarking

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

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

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

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

Can the CO2 Reduction Reaction be Improved on Cu: Selectivity and Intrinsic Activity of Functionalized Cu Surfaces

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

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

Setting up the HyDRA blind challenge for the microhydration of organic molecules

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

Seven Steps to Reliable Cyclic Voltammetry Measurements for the Determination of Double Layer Capacitance

20 results in Keywords: benchmarking