160 citations · 1.1k across the 30 of their papers we have counts for
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Direct observation of water mediated single proton transport between hBN surface defects
Jean Comtet, Benoit Grosjean, Evgenii Glushkov +6
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However,…
Computing three-dimensional densities from force densities improves statistical efficiency
Samuel W. Coles, Daniel Borgis, Rodolphe Vuilleumier +1
The extraction of inhomogeneous 3-dimensional densities around tagged solutes from molecular simulations is known to have a very high computational cost because this is traditional…
The MgCO-CaCO-LiCO-NaCO-KCO Carbonate Melts: Thermodynamics and Transport Properties by Atomistic Simulations
Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier +1
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usef…
Atomistic simulations of molten carbonates: thermodynamic and transport properties of the Li2CO3-Na2CO3-K2CO3 system
Elsa Desmaele, Nicolas Sator, Rodolphe Vuilleumier +1
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part…