443 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR53 papers
- PHENIX laboratoryFR34 papers
- Sorbonne UniversitéFR33 papers
- Université de Picardie Jules VerneFR14 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR12 papers
- Université Paris-SaclayFR10 papers
- Laboratoire de Réactivité et Chimie des SolidesFR9 papers
- Université Pierre-et-Marie-CurieFR9 papers
- CEA Paris-SaclayFR8 papers
- Maison de la SimulationFR8 papers
- AlistoreFR7 papers
- Centre Interuniversitaire de Recherche et d’Ingénierie des MatériauxFR7 papers
10 papers · 1 filter
A molecular perspective on induced charges on a metallic surface
Giovanni Pireddu, Laura Scalfi, Benjamin Rotenberg
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatic…
Phase Stability and Sodium-Vacancy Orderings in a NaSICON Electrode
Ziliang Wang, Sunkyu Park, Zeyu Deng +7
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaV(PO), for promising Na-ion batteries…
Carbon-carbon supercapacitors: Beyond the average pore size or how electrolyte confinement and inaccessible pores affect the capacitance
El Hassane Lahrar, Patrice Simon, Céline Merlet
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due…
Bridging Nano and Micro-scale X-ray Tomography for Battery Research by Leveraging Artificial Intelligence
Jonathan Scharf, Mehdi Chouchane, Donal P. Finegan +11
X-ray Computed Tomography (X-ray CT) is a well-known non-destructive imaging technique where contrast originates from the materials' absorption coefficients. Novel battery characte…
Effect of the metallicity on the capacitance of gold - aqueous sodium chloride interfaces
Alessandra Serva, Laura Scalfi, Benjamin Rotenberg +1
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-base…
Microscopic origin of the effect of substrate metallicity on interfacial free energies
Laura Scalfi, Benjamin Rotenberg
We investigate the effect of the metallic character of solid substrates on solid-liquid interfacial thermodynamics using molecular simulations. Building on the recent development o…
Computational Amperometry of Nanoscale Capacitors in Molecular Simulations
Thomas Dufils, Michiel Sprik, Mathieu Salanne
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale c…
Crystallographic and magnetic structures of the VI and LiVI van der Waals compounds
Thomas Marchandier, Nicolas Dubouis, François Fauth +4
Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associ…
Assessing the correctness of pressure correction to solvation theories in the study of electron transfer reactions
Tzu-Yao Hsu, Guillaume Jeanmairet
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [C…
On the molecular correlations that result in field-dependent conductivities in electrolyte solutions
Dominika Lesnicki, Chloe Y. Gao, David T. Limmer +1
Employing recent advances in response theory and nonequilibrium ensemble reweighting, we study the dynamic and static correlations that give rise to an electric field-dependent ion…