Dataset for Metal-Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations

Description

This repository contains all data for the article Metal-Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations by Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, and Marko M. Melander (submitted) If using this data, cite the original article. The data contains original data, trajectories, and Excel sheets.

Year of publication

2024

Authors

University of Jyväskylä

Kemian laitos

Marko Melander - Curator, Publisher, Rights holder, Creator, Contributor

Other information

Fields of science

Physical sciences; Chemical sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

computational chemistry, thermodynamics, Solid-Liquid Interfaces, Solvation

Subject headings

electrochemistry