Monday, February 4, 2019
Time | Event | |
09:00 - 10:00 | Welcome desk - Welcome desk | |
10:00 - 10:50 | The Lipid Membrane Chemistry: A hydration and surface potential perspective (Conference Room) - Dr. H. Okur | |
10:50 - 11:10 | Solvate (Conference Room) - Francesca Ingrosso | |
10:50 - 11:10 | › How to apply the Kirkwood–Buff theory to individual species in salt solutions ? - Jean-Marc Simon, Laboratoire Interdisciplinaire Carnot de Bourgogne [Dijon] | |
11:10 - 11:30 | Coffee break (Lobby) | |
11:30 - 12:30 | Solvate (Conference Room) - Thierry Tassaing | |
11:30 - 11:50 | › 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 | |
11:50 - 12:10 | › Solvation in porous ionic liquids - Margarido Costa Gomes | |
12:10 - 12:30 | › Hydrogen bonding interactions in ionic liquids - Abdenacer Idrissi, Faculty of Sciences and Technologies, Chemsitry, LASIR UMR8516 | |
12:30 - 14:00 | Lunch (Restaurant) | |
14:00 - 14:50 | Water at electrochemical interfaces: interfacial pH and acid-base properties (Conference Room) - Pr. J. Feliu | |
14:50 - 15:30 | Solvate (Conference Room) - Stephan Steinmann | |
14:50 - 15:10 | › 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 | |
15:10 - 15:30 | › Structural characterization of iron(II) in an iron(II)-pectin hydrogel by combining EXAFS and MD simulations - Adrien Lerbret, Procédés Alimentaires et Microbiologiques [Dijon] | |
15:30 - 15:50 | Coffee Break (Lobby) | |
15:50 - 17:30 | Solvate (Conference Room) - Carine Clavaguéra | |
15:50 - 16:10 | › 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 | |
16:10 - 16:30 | › Using Molecular Density Functional Theory to study electron transfer reaction in water - Guillaume Jeanmairet, PHENIX | |
16:30 - 16:50 | › The nanoparticle/water interface: a major actor of radicals production ? - Emilie Brun, Laboratoire de Chimie Physique UMR CNRS 8000 Université Paris Sud | |
16:50 - 17:10 | › Confronting Experimental Enthalpies to Theoretical Estimates - Jean-Pierre Djukic, Institut de Chimie de Strasbourg | |
17:10 - 17:30 | › Des corrélations à très longue portée entre les molécules d'eau - Julien Duboisset, Institut FRESNEL |
Tuesday, February 5, 2019
Time | Event | |
09:00 - 09:50 | Chemically active domains of liquids (Conference Room) - Pr. B. Kirchner | |
09:50 - 10:30 | Solvate (Conference Room) - Anne Milet | |
09:50 - 10:10 | › Theoretical Study of Hydrated Gold Nanoparticles for Radiotherapy Applications - Chen Hui Chan, Laboratoire de Chimie de l'ENS de Lyon | |
10:10 - 10:30 | › Solvent stability in Mg/Ion Batteries: an ab initio study - Jean-Sébastien Filhol, Université de Montpellier | |
10:30 - 10:50 | Coffee break (Lobby) | |
10:50 - 12:10 | Solvate (Conference Room) - Laurent Joly | |
10:50 - 11:10 | › Molecular dynamics simulations on the aggregation of Keggin-type polyoxometalate ions in aqueous solutio - Alain CHAUMONT, Laboratoire de Chimie Moléculaire de l'Etat Solide | |
11:10 - 11:30 | › 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 | |
11:30 - 11:50 | › Ion-specificity and surface water dynamics in protein solutions - Natalie Malikova, Laboratoire de Physico-Chimie des Electrolytes et des Nanosystemes Interfaciaux | |
11:50 - 12:10 | › High-throughput solvation free energies by molecular density functional theory and machine learning - Sohvi Luukkonen, Maison de la Simulation | |
12:10 - 13:40 | Lunch (Restaurant) | |
13:40 - 14:30 | Phase separation and nucleation: from frustration to control (Conference Room) - Pr. K. Wynne | |
14:30 - 15:50 | Solvate (Conference Room) - Denis Morineau | |
14:30 - 14:50 | › Molecular origin of water dynamics acceleration or slowdown in aqueous ionic solutions - Guillaume Stirnemann, IBPC - Damien Laage, Ecole Normale Superieure | |
14:50 - 15:10 | › Study of water distribution in real food products: molecular scale heterogeneities highlight by glass transitions. - S. Masavang | |
15:10 - 15:30 | › TOLUENE/BUTANOL BINARY SOLVENTS CONFINED IN PERIODIC ORGANOSILICATES: NEW INSIGHT FROM NEUTRON DIFFRACTION STUDIES. - Aicha Jani, Institut de Physique de Rennes | |
15:30 - 15:50 | › 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 |