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A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations
Laura Scalfi
Thomas Dufils
Kyle Reeves
Benjamin Rotenberg
Mathieu Salanne
Journal of Chemical Physics
1 October 2020
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
A. Coretti
L. Scalfi
C. Bacon
B. Rotenberg
R. Vuilleumier
G. Ciccotti
M. Salanne
S. Bonella
Journal of Chemical Physics
21 May 2020
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