Published March 3, 2023
| Version v1
Dataset
Open
Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis
- 1. Ulm University
- 2. University of Iceland
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.
Notes
This work was supported in part by the Icelandic Research Fund (grant no. 174582-053).
Files
bg_solvation.zip
Files
(14.5 GB)
| Name | Size | Download all |
|---|---|---|
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md5:89beb2f3ec99798ec0754321956fcfb0
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14.5 GB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11244-023-01829-0 (DOI)
- Preprint: 10.48550/arXiv.2303.02092 (DOI)