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10:00 - 10:20
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Accueil - Café |
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10:20 - 11:20
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Chimie Théorique (Dussane) - R. Vuilleumier |
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11:20 - 12:20
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Chimie Théorique (Dussane) - M.-P. Gaigeot |
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| 11:20 - 11:40 |
› A CONSISTENT MOLECULAR MODEL TO PREDICT THE BEHAVIOURS OF EARLY TETRAVALENT ACTINIDES IN AQUEOUS SOLUTION: FROM THORIUM TO PLUTONIUM. - Eléonor Acher, DEN/DMRC/SPDS/LILA |
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| 11:40 - 12:00 |
› Dynamique aux intersections coniques - Federica Agostini, Laboratoire de Chimie Physique, UMR 8000 CNRS/University Paris-Sud, University Paris-Saclay |
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| 12:00 - 12:20 |
› Ajustement d'un potentiel de dynamique moléculaire classique pour les verres SiO2-Al2O3-CaO secs et hydratés à partir de simulations de dynamique moléculaire ab initio - Axelle Baroni, Laboratoire des Matériaux et Procédés Actifs |
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12:20 - 14:00
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Déjeuner et Séance Posters (Rotonde) |
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14:00 - 15:40
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Chimie Théorique (Dussane) - Sophie Sacquin-Mora |
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| 14:00 - 14:20 |
› DFT modelling of Al-Cu alloys covered by an ultrathin oxide film: Possible links with passivity - pauline cornette, Institut de Recherche de Chimie de Paris |
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| 14:20 - 14:40 |
› Nuclear quantum effects in molecular dynamics simulations - Hichem Dammak, Laboratoire Structures, Propriétés et Modélisation des solides |
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| 14:40 - 15:00 |
› Améliorer la description des interactions ions-protéines dans les simulations de dynamique moléculaire. - Elise Duboué-Dijon, Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences |
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| 15:00 - 15:20 |
› Studying the Effect of the Environment on the Photophysical and Photochemical Properties of a Chromophore: From MM to QM/MM Methods - Cristina Garcia Iriepa, Université Paris-Est, Laboratoire Modélisation et Simulation Multi Echelle |
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| 15:20 - 15:40 |
› On the Origin of the Different Temperature Dependences of Kinetic Isotope Effects in E. Coli Dihydrofolate Reductase and in its Mutants - Maffucci Irene, Ecole Normale Supérieure, Chemistry Department |
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15:40 - 16:10
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Café (Rotonde) |
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16:10 - 17:30
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Chimie Théorique (Dussane) - Peter Reinhardt |
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| 16:10 - 16:30 |
› WATER AND ION TRANSPORT THROUGH DESALINATION MEMBRANES: A MULTISCALE ISSUE - Anthony Szymczyk, Institut des Sciences Chimiques de Rennes |
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| 16:30 - 16:50 |
› DECOMPOSITION GEOLOGIQUE DE MATIÈRE ORGANIQUE PAR SIMULATION REPLICA EXCHANGE MOLECULAR DYNAMICS - Jean-Marc Leyssale, Massachusetts Institute of Technology (MIT), Multi-Scale Materials Science for Energy and Environment, Laboratoire des Composites Thermostructuraux |
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| 16:50 - 17:10 |
› Exploring the Optical and Photosensitization Properties of Chlorin e6 in Solution and in Contact with Bovine Rhodopsin - Marco Marazzi, Université de Lorraine – Nancy, CNRS |
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| 17:10 - 17:30 |
› Combining DMRG with standard relativistic multireference methods to probe the properties of strongly correlated systems: Plutonium oxides. - Florent Réal, PhLAM |
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