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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 - Claire Lemarchand |
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09:40 - 10:20 |
› Nanoparticles growth mechanisms, morphology and electronic properties - Magali Benoit |
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10:20 - 10:40 |
› Mesoscopic simulations of coatings using the electrophoretic process in aqueous suspensions - Mélina NOBLESSE |
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10:40 - 11:00 |
› Molecular simulations study of the adsorption dynamics of ions on carbon electrodes - Nicolas Gaudy |
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11:20 - 11:40 |
› Dynamics of hydrogen adsorption and dissociation on nitrogen covered tungsten surface - Norhan Omar |
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11:20 - 11:40 |
› Theory of Spin Crossover Molecules on Metal Surfaces : the effect of Ligand doping - Rémi Pasquier |
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11:40 - 12:00 |
› A system-bath model to investigate the interaction of a molecule with its environment - Loïse Attal |
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12:00 - 13:00
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Déjeuner |
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13:00 - 14:00
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Posters |
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13:00 - 14:00 |
› 25Mg and 67Zn NMR study of MgxZn(1-x)O solid solutions: observing correlated disorder - Aël Cador |
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13:00 - 14:00 |
› A comparison of the shock properties of three polymer melts : a molecular dynamics study - Claire Lemarchand |
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13:00 - 14:00 |
› Computation of exchange couplings in photogenerated excited states in DFT-KS - Grégoire David |
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13:00 - 14:00 |
› Computational Analysis of Structural Changes in Photoswitchable Systems using Molecular Simulations - Orlando Villegas |
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13:00 - 14:00 |
› Computing RedOx Properties in Solution - Maxime Labat |
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13:00 - 14:00 |
› DFT calculation for heteroleptic silver-rich 8-electron superatoms - Hao Liang |
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13:00 - 14:00 |
› Dynamique de l'interaction de l'hydrogène sur les surfaces tungstène - Laura Viaud |
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13:00 - 14:00 |
› Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study - Tamara Shaaban |
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13:00 - 14:00 |
› Energy Redistribution upon Hydrogen Atom Scattering off Hydrogen-Covered W(100) Surfaces - Raidel Martin Barrios |
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13:00 - 14:00 |
› ESIPT-capable zinc(II) complexes with 1-hydroxy-1H-imidazole-based ligands: molecular design and anomalous anti-Kasha emission - Nikita A. Shekhovtsov |
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13:00 - 14:00 |
› Exact Excited-State Functionals of the Asymmetric Hubbard Dimer - Sara Giarrusso |
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13:00 - 14:00 |
› Exploring Surface Terminations and Reactivity in Epitaxially Grown Maghemite on Pt Substrates through First Principles - Amit Sahu |
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13:00 - 14:00 |
› How the pH of aqueous droplets and its size dependence are controlled by the air-water interface acidity - Miguel de la Puente |
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13:00 - 14:00 |
› Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy - Emeline Boyer |
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13:00 - 14:00 |
› Investigation of a germanium induced √109 x √109 reconstruction on Ag(111): germanene or not germanene ? - Marie-Christine Hanf |
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13:00 - 14:00 |
› Modeling of bimetallic nanoparticles synthesized through radiolysis with theoretical chemistry and automated learning. - Raphaël Vangheluwe |
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13:00 - 14:00 |
› Molecular insight into the photonastic phenomenon: study of the coupling between the photochemical reaction and the intramolecular relaxation of the polymer - Marta Serrano Martínez |
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13:00 - 14:00 |
› Optimized excitonic transport mediated by local energy defects: survival of optimization laws in the presence of dephasing - Lucie Pepe |
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13:00 - 14:00 |
› Physical properties of 2D multilayered perovskites and 2D/3D bilayers - Claudine Katan |
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13:00 - 14:00 |
› Quantum embedding strategy for describing multiple electronic states - Filip Cernatic |
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13:00 - 14:00 |
› Recent developments in molecular excited-state dynamics with the exact factorization - Eduarda Sangiogo Gil |
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13:00 - 14:00 |
› Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory study - Qinfang Wang |
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13:00 - 14:00 |
› Some thoughts on the quantum mechanical definition of the Mean Square Displacement - Roberto Marquardt |
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13:00 - 14:00 |
› Spectroscopic properties in Vibrational Strong Coupling in Disordered matter from Path - Integral simulations - Jaime De la Fuente Diez |
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13:00 - 14:00 |
› State-specific coupled-cluster methods for excited states - Yann Damour |
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13:00 - 14:00 |
› Supramolecular auto-assembly of small peptides. Studies by molecular dynamics. - Tetiana Dorosh |
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13:00 - 14:00 |
› UNDERSTANDING THE MANY-BODY ELECTRONIC STRUCTURE THE NITROGEN-VACANCY CENTER IN DIAMOND - Alan Custodio dos Reis Souza |
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13:00 - 14:00 |
› UV-spectrum and photo-decomposition of peroxynitrous acid in the troposphere - Wiem Chebbi |
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14:00 - 16:20
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Communications orales - Benjamin Lasorne |
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14:00 - 14:40 |
› Theories and simulations of ultrafast processes in molecules - Federica Agostini |
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14:40 - 15:00 |
› Non-adiabatic dynamics with trajectory surface hopping: benchmarking electronic structure methods on azomethane photoisomerization - Thomas Papineau |
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15:00 - 15:20 |
› Dissociation and isomerization upon ionisation of ethylene: a non-adiabatic dynamics perspective - Lina Fransen |
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15:20 - 15:40 |
› An exact factorization perspective on dynamics around conical intersections: On the nature of topological and geometric phases in molecules - Lea Ibele |
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15:40 - 16:00 |
› Quantum Dynamics around PPE's conical intersections for spectroscopic and real-time studies - Joachim Galiana |
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16:00 - 16:20 |
› Deciphering the Secrets of Madder Molecules through Computational Chemistry - Linh Tran |
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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 - Pascal Larregaray |
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16:40 - 17:00 |
› Simulation of the equilibrium and the transport of ions at the liquid-liquid interface - Lara Ziberna |
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17:00 - 17:20 |
› Molecular prediction of lanthanide cation transfer for liquid-liquid extraction - Erwann Guillam |
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17:20 - 17:40 |
› Aggregation Phenomenon and Effects of Trapped Compounds in Complex Mixture by Molecular Dynamics Simulations. - Luis Acevedo Fernandez |
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17:40 - 18:00 |
› Mechanism of excess proton transport in water revealed by neural network-based path integral molecular dynamics simulations - Axel Gomez |
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