Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
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下载链接：
https://zenodo.org/record/7278335
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资源简介：
Contains input files used to perform the simulations of the article:
Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions
Florian Dorchies, Alessandra Serva, Dorian Crevel, Jérémy de Freitas, Nikolaos Kostopoulos, Marc Robert, Ozlem Sel, Mathieu Salanne and Alexis Grimaud
*ChemRxiv*, 2022
https://doi.org/ 10.26434/chemrxiv-2022-wjsbs-v2
Each folder contains 2 input files for MetalWalls, which is available [here](https://gitlab.com/ampere2/metalwalls). The corresponding systems are the following:
Bulk liquids:
Acetonitrile - water - LiClO4
Acetonitrile - water - LiClO4 with cyclooctene
Acetonitrile - water - TBAClO4
Acetonitrile - water - TBAClO4 with cyclooctene
Liquids in contact with gold electrodes:
Acetonitrile - water - LiClO4
Acetonitrile - water - LiClO4 with cyclooctene
Acetonitrile - water - TBAClO4
Acetonitrile - water - TBAClO4 with cyclooctene
创建时间：
2022-11-04
