218 citations · 2.9k across the 44 of their papers we have counts for
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Size-dependence of hydrophobic hydration at electrified gold/water interfaces
Alessandra Serva, Mathieu Salanne, Martina Havenith +1
Hydrophobic hydration at metal/water interfaces actively contributes to the energetics of electrochemical reactions, e.g. CO and N reduction, where small hydrophobic molecu…
Structural and dynamic properties of soda-lime-silica in the liquid phase
Alessandra Serva, Allan Guerault, Yoshiki Ishii +3
Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an as…
Molecular Simulation of Electrode-Solution Interfaces
Laura Scalfi, Mathieu Salanne, Benjamin Rotenberg
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the…
Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
Alessandro Coretti, Laura Scalfi, Camille Bacon +5
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perf…