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

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

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DOI10.5281/zenodo.7684918Zenodo7684918MaRDI QIDQ6697322

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 3 March 2023

Copyright license: No records found.



Description

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

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