output
20132026
most citedSinglet Oxygen Generation as a Major Cause for Parasitic Reactions during Cycling of Aprotic Lithium-Oxygen Batteries

443 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2020Show all

4 papers · 1 filter

physics.comp-ph2020★ 139 cited

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…

cond-mat.mtrl-sci2020★ 30 cited

Local distortions and dynamics in hydrated Y-doped BaZrO

Amangeldi Torayev, Luke Sperrin, Maria A. Gomez +3

Y-doped BaZrO is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecula…

cond-mat.stat-mech2020★ 23 cited

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…

cond-mat.mtrl-sci2020★ 61 cited

Ionic liquids under confinement: From systematic variations of the ion and pore sizes towards an understanding of structure and dynamics in complex porous carbons

El Hassane Lahrar, Anouar Belhboub, Patrice Simon +1

We use molecular simulations of an ionic liquid in contact with a range of nanoporous carbons to investigate correlations between ion size, pore size, pore topology and properties…