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09:30 - 09:40
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Discours de bienvenue |
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09:40 - 12:00
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Communications orales - Rémi Maurice |
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09:40 - 10:20 |
› New interpretation of the reduced density matrices - Thierry Deutsch |
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10:20 - 10:40 |
› Reference Energies for Cyclobutadiene: Automerization and Excited states - Enzo Monino |
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10:40 - 11:00 |
› Non-Adiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics - Isabella Merritt |
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11:00 - 11:20 |
› Poly-epoxy amine polymer surfaces: simulation of XPS spectra and insights in their metallization mechanisms - Fatah Chiter |
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11:20 - 11:40 |
› Computational characterization of the non-linear optical properties in solution and preliminary analysis in cluster of molecular photoswitches - Angela Dellai |
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11:40 - 12:00 |
› Understanding the Conformational Flexibilty of Large Aromatic Ligands of Organolanthanides - Valeriu Cemortan |
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12:00 - 13:00
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Déjeuner |
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13:00 - 14:20
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Posters |
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13:00 - 14:20 |
› 2D proton diffusion in model potentials and assessment of quantum MD methods - Niccolò Avallone |
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13:00 - 14:20 |
› Ab initio investigation of the mechanical and electronic properties of bismuth vanadate BiVO4 - David Vincent |
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13:00 - 14:20 |
› Ab initio screening of divalent cations embedded in chabazite for separation operations involving CH4, CO2, H2 and N2 - Jérôme Rey |
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13:00 - 14:20 |
› Ab initio simulations of the hydration of organic compounds relevant to atmospheric aerosols - Rodolphe Pollet |
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13:00 - 14:20 |
› Chemistry and thermodynamic properties of protactinium (V) in aqueous phase by ab initio calculation - Hanna Oher |
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13:00 - 14:20 |
› Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands - Hans-Christian Weissker |
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13:00 - 14:20 |
› DFT quantum chemical studies of luminescent copper(I) compounds - Raquel Utrera Melreo |
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13:00 - 14:20 |
› DFT screening of monovalent and divalent cation embedded faujasite on the selective entrapment of NO and NO2 in the presence of H2O - Ioannis Karamanis |
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13:00 - 14:20 |
› Electronic structures and bonding properties of organometallic palladium nanoclusters - Jianyu Wei |
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13:00 - 14:20 |
› Frequency dependent conductivity and electrical current fluctuations of confined electrolytes. - Minh-Thê Hoang Ngoc |
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13:00 - 14:20 |
› Hylight, a new open-source tool for the luminescence simulation of inorganic materials. - Théo Cavignac |
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13:00 - 14:20 |
› Interpretation of NMR spectra of aqueous systems in porous carbons using lattice simulations - Céline Merlet |
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13:00 - 14:20 |
› Modelling Absorption Spectra of Furimamide - Nanoluciferase System - Houda Moumene |
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13:00 - 14:20 |
› Modelling bound and unbound RNA structures using molecular dynamics simulations to unravel the relationship between structure, flexibility and chemical reactivity - Elisa Frezza |
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13:00 - 14:20 |
› Molecular dynamics simulations unravelling the influence of light-activated drugs on a membrane cell model - Anastasiia Delova |
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13:00 - 14:20 |
› Organolanthanide complexes: ab initio study of electronic structures and rationalization of magnetic properties - Léo La Droitte |
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13:00 - 14:20 |
› Quantum Chemistry study of chromophores for OLED applications - Maxime Hodée |
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13:00 - 14:20 |
› Study of the bending relaxation of water by collision with Ar using the Rigid Bender Close Coupling treatment - Ricardo Manuel Garcia Vázquez |
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13:00 - 14:20 |
› Toward a molecular picture of thermal denaturation of RNA duplexes. - Aimeric Dabin |
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13:00 - 14:20 |
› Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001) - Auguste Tetenoire |
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13:00 - 14:20 |
› [PdHCu11{S2P(OiPr)2}6(C≡CPh)4] a hydride-containing 2-electron superatom as electrocatalyst for hydrogen production - Hao Liang |
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14:20 - 16:20
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Communications orales - Pascal Larregaray |
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14:20 - 15:00 |
› Atomic scale simulation of intricate aluminosilicate catalysts: structural and mechanistic sources of complexity - Céline Chizallet |
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15:00 - 15:20 |
› Isomerization and cracking of alkenes catalyzed by zeolites: from ab initio molecular dynamics to machine learning perturbation theory - Jérôme Rey |
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15:20 - 15:40 |
› Why silver zeolites are efficient for radioiodine capture ? A mechanistic description by ab initio molecular dynamics - Michael Badawi |
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15:40 - 16:00 |
› Critical Comparison of Molecular Dynamics Simulations of Amorphous Metal–Organic Frameworks - Nicolas Castel |
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16:00 - 16:20 |
› Trapping properties of iodine in actinide oxides: a DFT+U study - Mathieu Gascoin |
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16:20 - 16:40
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Pause café |
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16:40 - 18:00
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Communications orales - Rodolphe Pollet |
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16:40 - 17:00 |
› Computation of Vibrational Circular Dichroism in the Periodic Gauge - Sascha Jähnigen |
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17:00 - 17:20 |
› A selected configuration interaction study of ground- and excited-state dipole moments and oscillator strengths - Yann Damour |
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17:20 - 17:40 |
› Theoretical study of the vibrational energy redistribution in CO and CO:N2 aggregates - Samuel Del Fré |
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17:40 - 18:00 |
› Ultrafast calculation of solvation in supercritical CO2 with classical DFT - Antoine Carof |
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