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Comparative analysis of surface phase diagrams in aqueous environment: implic...
This dataset contains relevant data for the paper "Comparative analysis of surface phase diagrams in aqueous environment: implicit vs explicit solvation models" (J. Chem. Phys.... -
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Inte...
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic... -
Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Inte...
We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic...