most citedMachine Learning the Energetics of Electrified Solid/Liquid Interfaces

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physics.chem-ph2025

Vibrational frequencies and stark tuning rate with continuum electro-chemical models and grand canonical density functional theory

Mouyi Weng, Nicéphore Bonnet, Oliviero Andreussi +1

Simulating electrochemical interfaces using density functional theory (DFT) requires incorporating the effects of electrochemical potential. The electrochemical potential acts as a…