Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

One of the major open challenges in ab initio simulations of the electrochemical interface is the determination of electrochemical barriers under a constant driving force. Existing methods to do so include extrapolation techniques based on fully explicit treatments of the electrolyte, as well as imp...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-12, Vol.15 (12), p.6895-6906
Hauptverfasser:	Gauthier, Joseph A, Dickens, Colin F, Heenen, Hendrik H, Vijay, Sudarshan, Ringe, Stefan, Chan, Karen
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer simulation Continuum modeling Electrolytes INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Solvents Surface charge Work functions
Online-Zugang:	Volltext
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