Planning

Thursday, February 6, 2020

Time Event  
09:00 - 09:05 Opening - Peter Reinhardt / David Lauvergnat  
09:05 - 09:25 The First Stage of Radiolysis of Solvated DNA by High Energy Transfer Particles, Insights from First Principles Simulations (Amphithéâtre Moissan) - De la Lande  
09:25 - 09:45 On the automatic computation of global (intermolecular) potential energy surfaces for quantum dynamical simulations (Amphithéâtre Moissan) - Panadès  
09:45 - 10:35 Modéliser la catalyse au cuivre : outils théoriques pour "dresser un caméléon chimique" (Amphithéâtre Moissan) - Gérard  
10:35 - 11:00 Coffee break (Hall ENSCP)  
11:00 - 11:20 Dynamique de dissociation de l'iode moléculaire dans une nanogoutte d'hélium (Amphithéâtre Moissan) - Panzou  
11:20 - 11:40 Relativistic range-separated density functional theory (Amphithéâtre Moissan) - Paquier  
11:40 - 12:00 How to tackle the radiantionless phenomena with Exact Factorization (Amphithéâtre Moissan) - Talotta  
12:00 - 12:20 Strengths and Weaknesses of Computed Chemical Bonding Descriptors (Amphithéâtre Moissan) - Gupta  
12:20 - 14:00 Lunch (Restaurants du 5e arr)  
14:00 - 14:20 Modelling Transport Properties in Organic Photovoltaics: a Donor-Acceptor Dyad Test-Case (Amphithéâtre Moissan) - Turelli  
14:20 - 14:40 DFT & NEGF study of electronic transport properties of Grafted Oligothiophene units in Molecular Junctions (Amphithéâtre Moissan) - Pitié  
14:40 - 15:00 Using an NTO-based state-tracking formalism to follow the evolution of excited states (Amphithéâtre Moissan) - Juan Sanz Garcia  
15:00 - 15:20 How to efficiently evaluate the polarization effects in Classical Molecular Dynamics ? (Amphithéâtre Moissan) - Celerse  
15:20 - 15:40 Nuclear Quantum Effects in Unimolecular Dissociation (Amphithéâtre Moissan) - Spezia  
15:40 - 15:45 Closing (Amphithéâtre Moissan) - Peter Reinhardt / David Lauvergnat  
15:45 - 16:30 Coffee break (Hall ENSCP)  
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