Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics.

Abstract

We develop a method to determine redox levels of half reactions through the use of ab initio molecular dynamics evolving at constant Fermi energy. This scheme models the effect of an electrode by controlling the charge transfer between the single-particle energy levels of the system and an electron reservoir set at a given potential during the dynamics… (More)
DOI: 10.1021/acs.jctc.6b01232

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