Planning
Tuesday, December 15, 2020
| Time |
Event |
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09:40 - 10:00
|
Opening THEMS meeting - loc |
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10:00 - 11:00
|
Session Plénière Machine Learning - Mario Barbatti |
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11:00 - 11:20
|
Coffee break |
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11:20 - 11:40
|
session ML |
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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 |
(+)
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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 |
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13:20 - 13:40
|
session ML |
(+)
|
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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 |
(+)
|
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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 |
(+)
|
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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 |
(+)
|
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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 |
(+)
|
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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 |
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|
16:20 - 17:20
|
prospective GDR |
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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 |
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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 |
(+)
|
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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 |
|
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15:40 - 16:00
|
Coffee break |
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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 |
(+)
|
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16:20 - 16:40 |
› HOW TO TREAT RADIATIONLESS TRANSITIONS WITH EXACT FACTORIZATION - Francesco Talotta, Institut de Chimie Physique, Institut des Sciences Moléculaires dÓrsay |
|
|
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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