Publications

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Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions

Jeongmin Kim, Luc Belloni, and Benjamin Rotenberg

24 juillet 2023

Direct Imaging of Micrometer Thick Interfaces in Salt-Salt Aqueous

Damien Degoulange, Raj Pandya, Michael Deschamps, Dhyllan A. Skiba, Betar M. Gallant, Sylvain Gigan, Hilton B. de Aguiar, Alexis Grimaud

Physical Chemistry Chemical Physics

30 novembre 2022

Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent

L. Nguyen T. Picard N. Sergent Christophe Raynaud J.-S. Filhol Marie-Liesse Doublet

Physical Chemistry Chemical Physics

23 septembre 2021

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects

Anagha Sasikumar Anouar Belhboub Camille Bacon Alexander Forse John Griffin Clare Grey Patrice Simon Céline Merlet

Physical Chemistry Chemical Physics

19 juillet 2021

Intercalation–exfoliation processes during ionic exchange reactions from sodium lepidocrocite-type titanate toward a proton-based trititanate structure

Seongkoo Kang Serge Durand-Vidal Jean-Claude Badot Christophe Legein Monique Body Olaf Borkiewicz Olivier Dubrunfaut Damien Dambournet

Physical Chemistry Chemical Physics

1 janvier 2021

The rise of X-ray spectroscopies for unveiling the functional mechanisms in batteries

Marcus Fehse Antonella Iadecola Laura Simonelli Alessandro Longo Lorenzo Stievano

Physical Chemistry Chemical Physics

1 janvier 2021

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Kyle Reeves Alessandra Serva Guillaume Jeanmairet Mathieu Salanne

Physical Chemistry Chemical Physics

1 février 2020

Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons

Dimitrios Kilymis Albert Bartók Chris Pickard Alexander Forse Céline Merlet

Physical Chemistry Chemical Physics

1 janvier 2020

On the measurement of intermolecular heteronuclear cross relaxation rates in ionic liquids

Pierre-Alexandre Martin Elodie Salager Maria Forsyth Luke O’dell Michaël Deschamps

Physical Chemistry Chemical Physics

1 janvier 2018

Electrochemical behavior of Bi 4 B 2 O 9 towards lithium-reversible conversion reactions without nanosizing

Florian Strauss Gwenaëlle Rousse Dmitry Batuk Mingxue Tang Elodie Salager Goran Dražić Robert Dominko Jean‐marie Tarascon

Physical Chemistry Chemical Physics

1 janvier 2018

Unveiling the electrochemical mechanisms of the Li 2 Fe(SO 4 ) 2 polymorphs by neutron diffraction and density functional theory calculations

Laura Lander Marine Reynaud Javier Carrasco Nebil A. Katcho Christophe Bellin Alain Polian Benoît Baptiste Gwenaëlle Rousse Jean‐marie Tarascon

Physical Chemistry Chemical Physics

1 janvier 2016

Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li6CuB4O10

F. Strauss G. Rousse Daniel Alves Dalla Corte M. Ben Hassine M. Saubanère M. Tang H. Vezin M. Courty R. Dominko J.-M. Tarascon

Physical Chemistry Chemical Physics

1 janvier 2016

Filtrer par

Grand-canonical molecular dynamics simulations powered by a hybrid 4D nonequilibrium MD/MC method: Implementation in LAMMPS and applications to electrolyte solutions

Direct Imaging of Micrometer Thick Interfaces in Salt-Salt Aqueous

Investigation of alkali and alkaline earth solvation structures in tetraglyme solvent

Mesoscopic simulations of the in situ NMR spectra of porous carbon based supercapacitors: Electronic structure and adsorbent reorganisation effects

Intercalation–exfoliation processes during ionic exchange reactions from sodium lepidocrocite-type titanate toward a proton-based trititanate structure

The rise of X-ray spectroscopies for unveiling the functional mechanisms in batteries

A first-principles investigation of the structural and electrochemical properties of biredox ionic species in acetonitrile

Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons

On the measurement of intermolecular heteronuclear cross relaxation rates in ionic liquids

Electrochemical behavior of Bi 4 B 2 O 9 towards lithium-reversible conversion reactions without nanosizing

Unveiling the electrochemical mechanisms of the Li 2 Fe(SO 4 ) 2 polymorphs by neutron diffraction and density functional theory calculations

Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li<sub>6</sub>CuB<sub>4</sub>O<sub>10</sub>