Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis

Name: Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis
Keywords: catalysis, data science, solvation, b-doped graphene, molecular dynamics, density functional theory

Kirchhoff, Björn; Jónsson, Elvar Örn; Jacob, Timo; Jónsson, Hannes

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ZENODO

Dataset . 2023

License: CC BY

Data sources: Datacite

ZENODO

Dataset . 2023

License: CC BY

Data sources: Datacite

Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis

Research datakeyboard_double_arrow_right Dataset 03 Mar 2023 English Publisher:Zenodo

Authors: Kirchhoff, Björn; Jónsson, Elvar Örn; Jacob, Timo; Jónsson, Hannes;

doi: 10.5281/zenodo.7684917 , 10.5281/zenodo.7684918

Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis

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Abstract

The data set generated for the article: "On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis". Consists of subfolders for various sets of calculations. The data analysis procedure is shown in detail on this website. If you want to peform the data analysis yourself, follow the instructions on the setup page of the website to download the repository, insert this data set into it, and run the Jupyter book.

This work was supported in part by the Icelandic Research Fund (grant no. 174582-053).

Related Organizations

University of Ulm
Germany
University of Iceland
Iceland

Keywords

catalysis, data science, solvation, b-doped graphene, molecular dynamics, density functional theory

1 Research products, page 1 of 1

On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis
2023IsSupplementTo

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