15-16 Dec 2020 Montpellier (France)

Planning

Tuesday, December 15, 2020

Time Event (+)
09:40 - 10:00 Opening THEMS meeting - loc  
10:00 - 11:00 Session Plénière Machine Learning - Mario Barbatti  
11:00 - 11:20 Coffee break  
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)
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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]
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12:00 - 13:20 lunch  
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
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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)
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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
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14:20 - 14:40 session THEMS (+)  
14:20 - 14:40 › Ultracold chemical reactions: from reactants to products - Goulven Quéméner, Laboratoire Aimé Cotton
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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
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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
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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
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15:40 - 16:00 Coffee break  
16:00 - 16:20 ANR Projects  
16:20 - 17:20 prospective GDR  

Wednesday, December 16, 2020

Time Event (+)
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
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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
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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
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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
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11:00 - 11:20 Coffee break  
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
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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
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12:00 - 13:20 Lunch  
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
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13:40 - 14:00 session THEMS (+)  
13:40 - 14:00 › Interacting trajectory representation of ultrafast quantum dynamics - Llinersy Uranga-Piña, Universite de La Havane
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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
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14:20 - 14:40 session THEMS (+)  
14:20 - 14:40 › Imaging Electronic Currents through Graphene-Based Nanojunctions - Jean Christophe Tremblay, Université de Lorraine
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14:40 - 15:40 Session Plénière Sociétés Savantes - D. Chandesris  
15:40 - 16:00 Coffee break  
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
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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
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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
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17:00 - 17:20 Closing GDR Meeting  
  
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