Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"
Description
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
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7278336 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7278336 |