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