Simulation data associated to the manuscript "Controlling the Hydrophilicity of the Electrochemical Interface to Modulate the Oxygen-Atom Transfer in Electrocatalytic Epoxidation Reactions"

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. 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