JTMS 2020 : Journées "Théorie, Modélisation et Simulation"

›10:00 (2h)

Interfaces
François-Xavier Coudert

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10:00 - 12:00 (2h)

Interfaces

Visioconférence

François-Xavier Coudert

› Second Harmonic Generation at liquid interface: a multi-scale numerical approach - Guillaume Le Breton, Institut Lumière Matière 10:00-10:20 (20min)

› Molecular understanding of adsorption mechanisms of fatty acids on fluorite under flotation conditions - Juliette Lainé, Laboratoire de Physique et Chimie Théoriques 10:20-10:40 (20min)

› Relative importance of ring currents and adsorption energies in the determination of in situ NMR spectra - Anagha Sasikumar, CIRIMAT 10:40-11:00 (20min)

› The water behavior at electrochemical interfaces: a synergy among molecular dynamics, electrochemistry and nuclear magnetic resonance spectroscopy. - Roxanne BERTHIN, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 11:00-11:20 (20min)

› Revisiting the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation - Nawras Abidi, Laboratoire de Chimie 11:20-11:40 (20min)

› Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield - Paul Clabaut, Univ. Lyon, Ecole Normale Supérieure de Lyon 11:40-12:00 (20min)

›14:00 (2h)

Methods
Paul Fleurat-Lessard

› Visioconférence

14:00 - 16:00 (2h)

Methods

Visioconférence

Paul Fleurat-Lessard

› Gold-Iron interactions in nanoparticles modeled by physically motivated machine-learning potential - Julien Lam, Center for Nonlinear Phenomena and Complex Systems 14:00-14:20 (20min)

› Discovery of new thermoelectric octahedral transition-metal cluster chalcogenides assisted by artificial intelligence - Isaac Chantrenne, Institut des Sciences Chimiques de Rennes 14:20-14:40 (20min)

› Predicting experimental electrophilicities with quantum descriptors : from standard to non linear approaches - Guillaume HOFFMANN, IRCOF, Université de Rouen 14:40-15:00 (20min)

› Linear scaling electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges - Miquel Huix-Rotllant, Institut de Chimie Radicalaire 15:00-15:20 (20min)

› A semi-classical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations - Laura Scalfi, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 15:20-15:40 (20min)

› You should not use the mean absolute error to choose a Quantum Chemistry method - Pascal Pernot, Université Paris Saclay , Institut de Chimie Physique. 15:40-16:00 (20min)

›16:00 (30min)

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› Visioconférence

16:00 - 16:30 (30min)

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Visioconférence