› 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)
› 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)
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