JTMS 2020 : Journées "Théorie, Modélisation et Simulation"

›10:00 (2h)

Spectroscopies
Rodolphe Vuilleumier

› Visioconférence

10:00 - 12:00 (2h)

Spectroscopies

Visioconférence

Rodolphe Vuilleumier

› Raman spectroscopy for energy materials - Aurélie Falcone, Institut Charles Gerhardt Montpellier 10:00-10:20 (20min)

› Optical properties of photoresponsive MOFs: assessing fragment models using the BSE/GW formalism - Aseem Rajan Kshirsagar, Science et Ingénierie des Matériaux et Procédés 10:20-10:40 (20min)

› A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions - Hanna Oher, CEA-Saclay 10:40-11:00 (20min)

› Understanding the optical signatures of exotic benzoquinonemonoimine (BQI) π-zwitterions - Manon BOUSQUET, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation 11:00-11:20 (20min)

› Performance of DFT Functionals for Calculating Second-Order Nonlinear Optical Properties of Merocyanine Dyes - Laurie Lescos, Institut des Sciences Moléculaires 11:20-11:40 (20min)

› Unraveling the luminescent pathways of the nanoluciderase-furimamide complex - Juan SANZ GARCIA, Laboratoire Modélisation et Simulation Multi-Echelle 11:40-12:00 (20min)

›14:00 (2h)

Reactivity
Pascal Larregaray

› Visioconférence

14:00 - 16:00 (2h)

Reactivity

Visioconférence

Pascal Larregaray

› Theoretical study of Diels-Alder Reaction's asynchronicity with DFT and topological descriptors - Antoine Geoffroy, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies 14:00-14:20 (20min)

› Theoretical assessment of "fuzzy" chemical concepts: from chemical bond descriptors to reactivity - Radhika GUPTA, Ecole Polytechnique 14:20-14:40 (20min)

› Photo-isomerization of oligo(phenyl-acetylenes) in their first electronic excited states - Gabriel Breuil, Institut Charles Gerhardt Montpellier 14:40-15:00 (20min)

› Dihydropyrene photoisomerization mechanism revisited with spin-flip time-dependent density functional theory. - Elise Lognon, Laboratoire de Chimie et Physique Quantiques 15:00-15:20 (20min)

› Quantum cumulative reaction probability in deep tunneling regime from classical-like trajectory simulations - Lucien Dupuy, Laboratoire Univers et Particules de Montpellier 15:20-15:40 (20min)

› Molecular design for catalytic activities of helical chiral oligoureas - Yaidel TOLEDO-GONZALEZ, Institut des Sciences analytiques et de physico-chimie pour l'environnement et les matériaux 15:40-16:00 (20min)