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20242026
most citedAccelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities

18 citations · 22 across the 4 of their papers we have counts for

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physics.chem-ph2026

Kernel-Level Constant-Potential Molecular Dynamics in GROMACS

Sheng Bi, Mathieu Salanne, Jun Cheng +1

How charge rearranges within an electrode shapes the behavior of batteries, supercapacitors, and other electrochemical devices. Molecular simulations can capture this response by a…

physics.chem-ph2026

Competing Ring-Opening and Hofmann Elimination Pathways in Aqueous TEMPO Catholytes: A First-Principles Study

Line Mouaffac, Maiwenn Souetre, Guillaume Jeanmairet +1

Aqueous redox-flow batteries based on TEMPO derivatives are promising for large-scale energy storage, but their practical use is limited by the chemical instability of the oxidized…