15-16 déc. 2020 Montpellier (France)

Programme

mardi 15 décembre 2020

Heures événement  
09:40 - 10:00 Ouverture Journées GDR THEMS - loc  
10:00 - 11:00 Session Plénière Machine Learning - Mario Barbatti
 
11:00 - 11:20 Pause café  
11:20 - 11:40 session ML  
11:20 - 11:40 › On application of Deep Learning to simplified quantum-classical dynamics in electronically excited states - Evgeny Posenitskiy, Laboratoire Collisions Agrégats Réactivité (LCAR)
main file
11:40 - 12:00 session ML  
11:40 - 12:00 › Infrared spectra of neutral polycyclic aromatic hydrocarbon by machine learning - Gaétan Laurens, Institut Lumière Matière [Villeurbanne]
main file
12:00 - 13:20 Déjeuner  
13:20 - 13:40 session ML  
13:20 - 13:40 › Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids - Bastien Casier, Laboratoire de Physique et Chimie Théoriques
main file
13:40 - 14:00 session ML  
13:40 - 14:00 › High-Dimensional Atomistic Neural Network Potential to Study the Alignment-Resolved O2 Scattering from Highly Oriented Pyrolytic Graphite. - Alejandro RIVERO SANTAMARIA, Donostia International Physics Center - DIPC (SPAIN)
main file
14:00 - 14:20 session THEMS  
14:00 - 14:20 › Interaction potentials and ultracold scattering cross sections for the 7Li+-7Li ion-atom system - Amrendra Pandey, Laboratoire Aimé Cotton
main file
14:20 - 14:40 session THEMS  
14:20 - 14:40 › Ultracold chemical reactions: from reactants to products - Goulven Quéméner, Laboratoire Aimé Cotton
main file
14:40 - 15:00 session THEMS  
14:40 - 15:00 › A classical trajectory approach for three body recombination reactions. - Miguel del Jesus Lara Moreno, Institut des Sciences Moleculaires, CNRS UMR 5255
main file
15:00 - 15:20 session THEMS  
15:00 - 15:20 › Quantum mechanical calculations of cumulative reaction probabilities using an efficient Smolyak scheme - Lucien Dupuy, Laboratoire Univers et Particules de Montpellier
main file
15:20 - 15:40 session THEMS  
15:20 - 15:40 › parallel quantum dynamics with Smolyak algorithm for general molecular simulation - Ahai Chen, Maison de la Simulation USR 3441
main file
15:40 - 16:00 Pause café  
16:00 - 16:20 Projets ANR  
16:20 - 17:20 prospective GDR  

mercredi 16 décembre 2020

Heures événement  
09:40 - 10:00 session THEMS  
09:40 - 10:00 › Electrons as an environment for nuclei within molecules: a quantitative assessment of their contribution to a classical-like molecular structure - Patrick Cassam-Chenaï, Université Côte d'Azur
main file
10:00 - 10:20 session THEMS  
10:00 - 10:20 › Molecular electronic transitions: turning linear algebraic considerations into physical insights - Thibaud Etienne, Institut Charles Gerhardt Montpellier
main file
10:20 - 10:40 session THEMS  
10:20 - 10:40 › Ozone high-energy states: state of the art in ab initio calculations, dynamics and isotopic effects near the dissociation threshold - Vladimir Tyuterev, Groupe de spectrométrie moléculaire et atmosphérique
main file
10:40 - 11:00 session THEMS  
10:40 - 11:00 › Dynamique quantique appliquées aux cluster d'eau et d'eau protonée et aux systèmes biologiques - Fabien Gatti, Institut des Sciences Moléculaires dÓrsay
main file
11:00 - 11:20 Pause café  
11:20 - 11:40 session THEMS  
11:20 - 11:40 › Theoretical Characterization of the Structure and Spectroscopy of HCNO2 Isomers and Applications - Ala eddine Tourchi, USTHB
main file
11:40 - 12:00 session THEMS  
11:40 - 12:00 › Caractérisation théorique des isomères de C5H et leurs anions dans le milieu interstellaire - SARA CHERIFA BENNEDJAI, USTHB
main file
12:00 - 13:20 Déjeuner  
13:20 - 13:40 session THEMS  
13:20 - 13:40 › Calcul de cartes de résonances de photodissociation par une méthode d'opérateur d'onde adaptatif. - Arnaud Leclerc, Laboratoire de Physique et Chimie Théoriques
main file
13:40 - 14:00 session THEMS  
13:40 - 14:00 › Interacting trajectory representation of ultrafast quantum dynamics - Llinersy Uranga-Piña, Universite de La Havane
main file
14:00 - 14:20 session THEMS  
14:00 - 14:20 › Tunable optical properties and excited-state dynamics of molecular photoswitches and π-conjugated polymers - Aliezer Martinez-Mesa, Universite Paul Sabatier
main file
14:20 - 14:40 session THEMS  
14:20 - 14:40 › Imaging Electronic Currents through Graphene-Based Nanojunctions - Jean Christophe Tremblay, Université de Lorraine
main file
14:40 - 15:40 Session Plénière Sociétés Savantes - D. Chandesris
 
15:40 - 16:00 Pause café  
16:00 - 16:20 session THEMS  
16:00 - 16:20 › The Spin-Mapping RPMD, a new approach to study non-adiabatic dynamics - Duncan Bossion, Department of Chemistry, University of Rochester
main file
16:20 - 16:40 session THEMS  
16:20 - 16:40 › HOW TO TREAT RADIATIONLESS TRANSITIONS WITH EXACT FACTORIZATION - Francesco Talotta, Institut de Chimie Physique, Institut des Sciences Moléculaires dÓrsay
main file
16:40 - 17:00 session THEMS  
16:40 - 17:00 › Theoretical study of infrared spectra of iodide molecules on NaCl surfaces - Maxime Infuso, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523, Physicochimie des Processus de Combustion et de l'Atmosphère - UMR 8522
main file
17:00 - 17:20 Cloture Journée GDR THEMS  
  
Personnes connectées : 1