186 citations · 799 across the 14 of their papers we have counts for
3 papers · 2 filters
A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile
Kyle G. Reeves, Alessandra Serva, Guillaume Jeanmairet +1
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of…
A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations
Laura Scalfi, Thomas Dufils, Kyle Reeves +2
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics si…
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
Thomas Dufils, Guillaume Jeanmairet, Benjamin Rotenberg +2
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composi…