JTMS 2021 : Journées "Théorie, Modélisation et Simulation"

›9:00 (1h40)

Chimie théorique, modélisation et simulation

9:00 - 10:40 (1h40)

Chimie théorique, modélisation et simulation

› “Human learning” tools for molecular simulations - Jérôme Hénin, Laboratoire de biochimie théorique [Paris] 09:00-09:40 (40min)

› De novo generation of organic molecular materials - Thomas Cauchy, MOLTECH-ANJOU 09:40-10:00 (20min)

› Description of Chemical Reactivity using Quantum Chemical Topology - Johanna Klein, Laboratoire de chimie théorique 10:00-10:20 (20min)

› Transitions between alumina (meta)stable phases - Mohammad Hellani, Unité de Catalyse et Chimie du Solide - UMR 8181 10:20-10:40 (20min)

›10:40 (20min)

Pause café

10:40 - 11:00 (20min)

Pause café

›11:00 (1h40)

Chimie théorique, modélisation et simulation

11:00 - 12:40 (1h40)

Chimie théorique, modélisation et simulation

› Modeling diffusion coefficients of dissolved carbon dioxide in Champagne wines by molecular dynamics simulations - Mohamed Ahmed Khaireh, Groupe de spectrométrie moléculaire et atmosphérique 11:00-11:20 (20min)

› Escaping the grain : Atomic-scale simulation of fission gas release in UO2 nuclear fuel - Théo Beigbeder, CEA Cadarache 11:20-11:40 (20min)

› Stability and structure of adaptive molecular self-organized aggregates designed for new artificial water channels. - Arthur Hardiagon, Laboratoire de biochimie théorique [Paris] 11:40-12:00 (20min)

› The role of interactions in ionic current fluctuations and conductivity in nanopores, insights from Brownian dynamics and the stochastic Poisson-Nernst-Planck model - Minh-Thê Hoang Ngoc, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 12:00-12:20 (20min)

› Spontaneous propulsion of an isotropic colloid in a phase-separating environment - Jeanne Decayeux, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 12:20-12:40 (20min)

›12:40 (1h20)

Déjeuner

12:40 - 14:00 (1h20)

Déjeuner

›14:00 (2h20)

Chimie théorique, modélisation et simulation

14:00 - 16:20 (2h20)

Chimie théorique, modélisation et simulation

› How to create Giant Dzyaloshinskii-Moriya interaction? - Nathalie Guihéry, Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes 14:00-14:40 (40min)

› DFT study of the reactivity of molybdenum cluster units at the ground and excited state - Nina Tyminska, Institut des Sciences Chimiques de Rennes 14:40-15:00 (20min)

› Analytical nonadiabatic couplings and gradients on quantum computers: towards excited-state quantum dynamics - Bruno SENJEAN, ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France 15:00-15:20 (20min)

› Modeling excited states properties in solid state materials - Camille Latouche, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3, France 15:20-15:40 (20min)

› Computing low energy excitations in strongly correlated system: RelaxSE - Marie-Bernadette Lepetit, Institut Laue-Langevin, Institut Néel 15:40-16:00 (20min)

› Ab initio simulations of the hydration of organic compounds relevant to atmospheric aerosols - Rodolphe Pollet, 2. NIMBE, CEA, CNRS, Université Paris-Saclay – CEA Saclay Gif-sur-Yvette 16:00-16:20 (20min)