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Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

dataset

posted on 2023-05-11, 12:55 authored by David Carrasco de BusturiaDavid Carrasco de Busturia, Steen LysgaardSteen Lysgaard, Piotr Jankowski, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik, Juan Maria García LastraJuan Maria García Lastra

A trajectory file containing one of the ab initio molecular dynamics simulations that underlies the publication "Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries" D. Carrasco-Busturia, S. Lysgaard, P. Jankowski, T. Vegge, A. Bhowmik, J. M. García-Lastra, ChemSusChem 2021, 14, 2034. https://doi.org/10.1002/cssc.202100163

Requirements:

Atomic Simulation Environment (ASE)