› How to apply the Kirkwood–Buff theory to individual species in salt solutions ? - Jean-Marc Simon, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon]
10:50-11:10 (20min)
› A New Method to Compute 3D (Number, Charge and Polarisation) Densities from Molecular Simulations & Application to Solvation - Samuel Coles, Physicochimie des Electrolytes et Nanosystèmes Interfaciaux
11:30-11:50 (20min)
› Solvation in porous ionic liquids - Margarido Costa Gomes
11:50-12:10 (20min)
› Hydrogen bonding interactions in ionic liquids - Abdenacer Idrissi, Faculty of Sciences and Technologies, Chemsitry, LASIR UMR8516
12:10-12:30 (20min)
› DFT-MD and Cl-MD of oxide-water interfaces reveal interfacial structures, and show the need to go beyond simplified Gouy-Chapman type 1D-models. - Marie-Pierre Gaigeot, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
14:50-15:10 (20min)
› Structural characterization of iron(II) in an iron(II)-pectin hydrogel by combining EXAFS and MD simulations - Adrien Lerbret, Procédés Alimentaires et Microbiologiques [Dijon]
15:10-15:30 (20min)
› Modelling dynamic and environemental effects on the steady-state and transient optical properties of a prototypycal Ru(II)-polypyridyl dye sensitizer - Mariachiara Pastore, Université de Lorraine, CNRS, Laboratoire de Physique et Chimie Théoriques, F-54000 Nancy
15:50-16:10 (20min)
› Using Molecular Density Functional Theory to study electron transfer reaction in water - Guillaume Jeanmairet, PHENIX
16:10-16:30 (20min)
› The nanoparticle/water interface: a major actor of radicals production ? - Emilie Brun, Laboratoire de Chimie Physique UMR CNRS 8000 Université Paris Sud
16:30-16:50 (20min)
› Confronting Experimental Enthalpies to Theoretical Estimates - Jean-Pierre Djukic, Institut de Chimie de Strasbourg
16:50-17:10 (20min)
› Des corrélations à très longue portée entre les molécules d'eau - Julien Duboisset, Institut FRESNEL
17:10-17:30 (20min)
› Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications - Chen Hui Chan, Laboratoire de Chimie de l'ENS de Lyon
09:50-10:10 (20min)
› Solvent stability in Mg/Ion Batteries: an ab initio study - Jean-Sébastien Filhol, Université de Montpellier
10:10-10:30 (20min)
› Molecular dynamics simulations on the aggregation of Keggin-type polyoxometalate ions in aqueous solutio - Alain CHAUMONT, Laboratoire de Chimie Moléculaire de l'Etat Solide
10:50-11:10 (20min)
› Hydration of inorganic anions in the interlayer domain of layered double hydroxides - Erwan André, Laboratoire de Chimie Physique et Microbiologie pour les Matériaux et l'Environnement
11:10-11:30 (20min)
› Ion-specificity and surface water dynamics in protein solutions - Natalie Malikova, Laboratoire de Physico-Chimie des Electrolytes et des Nanosystemes Interfaciaux
11:30-11:50 (20min)
› High-throughput solvation free energies by molecular density functional theory and machine learning - Sohvi Luukkonen, Maison de la Simulation
11:50-12:10 (20min)
› Molecular origin of water dynamics acceleration or slowdown in aqueous ionic solutions - Guillaume Stirnemann, IBPC - Damien Laage, Ecole Normale Superieure
14:30-14:50 (20min)
› Study of water distribution in real food products: molecular scale heterogeneities highlight by glass transitions. - S. Masavang
14:50-15:10 (20min)
› TOLUENE/BUTANOL BINARY SOLVENTS CONFINED IN PERIODIC ORGANOSILICATES: NEW INSIGHT FROM NEUTRON DIFFRACTION STUDIES. - Aicha Jani, Institut de Physique de Rennes
15:10-15:30 (20min)
› Solvation of noble metals surfaces in water by a local-surface/water forcefield - Paul Clabaut, Univ Lyon, Ecole Normale Supérieure de Lyon, CNRS Université Lyon 1, Laboratoire de Chimie
15:30-15:50 (20min)