Published June 18, 2021
| Version v1
Dataset
Open
Data associated to the article "A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations"
Authors/Creators
- 1. Sorbonne Université
Description
Contains input files and data used to generate the figures of the article:
A semiclassical Thomas–Fermi model to tune the metallicity of electrodes in molecular simulations
Laura Scalfi, Thomas Dufils, Kyle G. Reeves, Benjamin Rotenberg and Mathieu Salanne, J. Chem. Phys. 153, 174704 (2020)
https://doi.org/10.1063/5.0028232
The folder typical_input_files contains typical MetalWalls input files used to perform the simulations.
The folder DATA_FIGURES contains the processed data used to plot all the figures of the paper.
Files
scalfi_jcp_153_174704_2020.zip
Files
(3.4 MB)
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md5:183cca84e04b05018a497c994eec8cb1
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Additional details
Funding
- Agence Nationale de la Recherche
- NEPTUNE - From weak to strong non-equilibrium transport of fluids at the nanoscales ANR-17-CE09-0046
- Agence Nationale de la Recherche
- SELFIE - Superconcentrated ELectrolytes For Interfacial Electrochemistry ANR-17-ERC2-0028
- European Commission
- AMPERE - Accounting for Metallicity, Polarization of the Electrolyte, and Redox reactions in computational Electrochemistry 771294