Journée Chimie Théorique et Simulation Moléculaire IdF/Nord

Ouverture

Peter Reinhardt / David Lauvergnat

The First Stage of Radiolysis of Solvated DNA by High Energy Transfer Particles, Insights from First Principles Simulations

Amphithéâtre Moissan

De la Lande

On the automatic computation of global (intermolecular) potential energy surfaces for quantum dynamical simulations

Amphithéâtre Moissan

Panadès

Modéliser la catalyse au cuivre : outils théoriques pour "dresser un caméléon chimique"

Amphithéâtre Moissan

Gérard

Pause café

Hall ENSCP

Dynamique de dissociation de l'iode moléculaire dans une nanogoutte d'hélium

Amphithéâtre Moissan

Panzou

Relativistic range-separated density functional theory

Amphithéâtre Moissan

Paquier

How to tackle the radiantionless phenomena with Exact Factorization

Amphithéâtre Moissan

Talotta

Strengths and Weaknesses of Computed Chemical Bonding Descriptors

Amphithéâtre Moissan

Gupta

Déjeuner

Restaurants du 5e arr

Modelling Transport Properties in Organic Photovoltaics: a Donor-Acceptor Dyad Test-Case

Amphithéâtre Moissan

Turelli

DFT & NEGF study of electronic transport properties of Grafted Oligothiophene units in Molecular Junctions

Amphithéâtre Moissan

Pitié

Using an NTO-based state-tracking formalism to follow the evolution of excited states

Amphithéâtre Moissan

Juan Sanz Garcia

How to efficiently evaluate the polarization effects in Classical Molecular Dynamics ?

Amphithéâtre Moissan

Celerse

Nuclear Quantum Effects in Unimolecular Dissociation

Amphithéâtre Moissan

Spezia

Fin

Amphithéâtre Moissan

Peter Reinhardt / David Lauvergnat

Pause café

Hall ENSCP