Programme

Semaine Mar. 17 Mer. 18 Liste

	Mar. 17	Mer. 18
09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00 18:00	Discours de bienvenue 9:30 - 9:40 (10min) Discours de bienvenue Communications orales 9:40 - 12:00 (2h20) Communications orales Claire Lemarchand › Nanoparticles growth mechanisms, morphology and electronic properties - Magali Benoit 09:40-10:20 (40min) › Mesoscopic simulations of coatings using the electrophoretic process in aqueous suspensions - Mélina NOBLESSE 10:20-10:40 (20min) › Molecular simulations study of the adsorption dynamics of ions on carbon electrodes - Nicolas Gaudy 10:40-11:00 (20min) › Dynamics of hydrogen adsorption and dissociation on nitrogen covered tungsten surface - Norhan Omar 11:20-11:40 (20min) › Theory of Spin Crossover Molecules on Metal Surfaces : the effect of Ligand doping - Rémi Pasquier 11:20-11:40 (20min) › A system-bath model to investigate the interaction of a molecule with its environment - Loïse Attal 11:40-12:00 (20min) Déjeuner 12:00 - 13:00 (1h) Déjeuner Posters 13:00 - 14:00 (1h) Posters › 25Mg and 67Zn NMR study of MgxZn(1-x)O solid solutions: observing correlated disorder - Aël Cador 13:00-14:00 (1h) › A comparison of the shock properties of three polymer melts : a molecular dynamics study - Claire Lemarchand 13:00-14:00 (1h) › Computation of exchange couplings in photogenerated excited states in DFT-KS - Grégoire David 13:00-14:00 (1h) › Computational Analysis of Structural Changes in Photoswitchable Systems using Molecular Simulations - Orlando Villegas 13:00-14:00 (1h) › Computing RedOx Properties in Solution - Maxime Labat 13:00-14:00 (1h) › DFT calculation for heteroleptic silver-rich 8-electron superatoms - Hao Liang 13:00-14:00 (1h) › Dynamique de l'interaction de l'hydrogène sur les surfaces tungstène - Laura Viaud 13:00-14:00 (1h) › Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study - Tamara Shaaban 13:00-14:00 (1h) › Energy Redistribution upon Hydrogen Atom Scattering off Hydrogen-Covered W(100) Surfaces - Raidel Martin Barrios 13:00-14:00 (1h) › ESIPT-capable zinc(II) complexes with 1-hydroxy-1H-imidazole-based ligands: molecular design and anomalous anti-Kasha emission - Nikita A. Shekhovtsov 13:00-14:00 (1h) › Exact Excited-State Functionals of the Asymmetric Hubbard Dimer - Sara Giarrusso 13:00-14:00 (1h) › Exploring Surface Terminations and Reactivity in Epitaxially Grown Maghemite on Pt Substrates through First Principles - Amit Sahu 13:00-14:00 (1h) › How the pH of aqueous droplets and its size dependence are controlled by the air-water interface acidity - Miguel de la Puente 13:00-14:00 (1h) › Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy - Emeline Boyer 13:00-14:00 (1h) › Investigation of a germanium induced √109 x √109 reconstruction on Ag(111): germanene or not germanene ? - Marie-Christine Hanf 13:00-14:00 (1h) › Modeling of bimetallic nanoparticles synthesized through radiolysis with theoretical chemistry and automated learning. - Raphaël Vangheluwe 13:00-14:00 (1h) › Molecular insight into the photonastic phenomenon: study of the coupling between the photochemical reaction and the intramolecular relaxation of the polymer - Marta Serrano Martínez 13:00-14:00 (1h) › Optimized excitonic transport mediated by local energy defects: survival of optimization laws in the presence of dephasing - Lucie Pepe 13:00-14:00 (1h) › Physical properties of 2D multilayered perovskites and 2D/3D bilayers - Claudine Katan 13:00-14:00 (1h) › Quantum embedding strategy for describing multiple electronic states - Filip Cernatic 13:00-14:00 (1h) › Recent developments in molecular excited-state dynamics with the exact factorization - Eduarda Sangiogo Gil 13:00-14:00 (1h) › Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory study - Qinfang Wang 13:00-14:00 (1h) › Some thoughts on the quantum mechanical definition of the Mean Square Displacement - Roberto Marquardt 13:00-14:00 (1h) › Spectroscopic properties in Vibrational Strong Coupling in Disordered matter from Path - Integral simulations - Jaime De la Fuente Diez 13:00-14:00 (1h) › State-specific coupled-cluster methods for excited states - Yann Damour 13:00-14:00 (1h) › Supramolecular auto-assembly of small peptides. Studies by molecular dynamics. - Tetiana Dorosh 13:00-14:00 (1h) › UNDERSTANDING THE MANY-BODY ELECTRONIC STRUCTURE THE NITROGEN-VACANCY CENTER IN DIAMOND - Alan Custodio dos Reis Souza 13:00-14:00 (1h) › UV-spectrum and photo-decomposition of peroxynitrous acid in the troposphere - Wiem Chebbi 13:00-14:00 (1h) Communications orales 14:00 - 16:20 (2h20) Communications orales Benjamin Lasorne › Theories and simulations of ultrafast processes in molecules - Federica Agostini 14:00-14:40 (40min) › Non-adiabatic dynamics with trajectory surface hopping: benchmarking electronic structure methods on azomethane photoisomerization - Thomas Papineau 14:40-15:00 (20min) › Dissociation and isomerization upon ionisation of ethylene: a non-adiabatic dynamics perspective - Lina Fransen 15:00-15:20 (20min) › An exact factorization perspective on dynamics around conical intersections: On the nature of topological and geometric phases in molecules - Lea Ibele 15:20-15:40 (20min) › Quantum Dynamics around PPE's conical intersections for spectroscopic and real-time studies - Joachim Galiana 15:40-16:00 (20min) › Deciphering the Secrets of Madder Molecules through Computational Chemistry - Linh Tran 16:00-16:20 (20min) Pause café 16:20 - 16:40 (20min) Pause café Communications orales 16:40 - 18:00 (1h20) Communications orales Pascal Larregaray › Simulation of the equilibrium and the transport of ions at the liquid-liquid interface - Lara Ziberna 16:40-17:00 (20min) › Molecular prediction of lanthanide cation transfer for liquid-liquid extraction - Erwann Guillam 17:00-17:20 (20min) › Aggregation Phenomenon and Effects of Trapped Compounds in Complex Mixture by Molecular Dynamics Simulations. - Luis Acevedo Fernandez 17:20-17:40 (20min) › Mechanism of excess proton transport in water revealed by neural network-based path integral molecular dynamics simulations - Axel Gomez 17:40-18:00 (20min)	Communications orales 9:00 - 10:40 (1h40) Communications orales Marc Baaden › Exploring protein-protein interaction networks in 3D under the lens of coevolution - Raphaël Guerois 09:00-09:40 (40min) › Agnostic exploration of a new pathway for prebiotic glycine synthesis by ab initio and machine learning molecular dynamic - Léon Huet 09:40-10:00 (20min) › Free-energy Landscapes of an Intrinsically Disordered Protein: alpha-synuclein - Patrick Senet 10:00-10:20 (20min) › A New Neural Network Interatomic Potential for the Simulation of the Thermal and Mechanical Properties of Silica Zeolites - Luca Brugnoli 10:20-10:40 (20min) Pause café 10:40 - 11:00 (20min) Pause café Communications orales 11:00 - 12:40 (1h40) Communications orales Rémi Maurice › Study of photophysical properties of azaBODIPY compounds through vibronic calculations - Ludmilla Verrieux 11:00-11:20 (20min) › Spin–vibronic mechanism at work in a luminescent square-planar cyclometalated tridentate Pt(II) complex: absorption and ultrafast photophysics - Souvik Mandal 11:20-11:40 (20min) › Joint Experimental and Theoretical investigation of excited state vibrational coherences in Mn Single Molecule Magnets - Julien Eng 11:40-12:00 (20min) › Modifications of Tanabe-Sugano d6 diagram induced by radical ligand field: ab initio inspection of a Fe(II)-verdazyl molecular complex - Pablo Roseiro 12:00-12:20 (20min) › Reference Energies for Valence Ionizations and Satellite Transitions - Antoine Marie 12:20-12:40 (20min) Déjeuner 12:40 - 14:00 (1h20) Déjeuner Communications orales 14:00 - 16:00 (2h) Communications orales Bruno Senjean › The QuantNBody package : a numerical platform for methodology development in quantum chemistry - Saad Yalouz 14:00-14:40 (40min) › Divide and Conquer embedding approach for electronic structure calculation. - Quentin Marecat 14:40-15:00 (20min) › A new variational density matrix formalism for correlated systems - Matthieu Vladaj 15:00-15:20 (20min) › One dimensional model for relativistic quantum chemistry - Timothee Audinet 15:20-15:40 (20min) › DFTB molecular dynamics for a quantitatively accurate description of the experimental absorption bands of solvated organic switches. - Benjamin Ludwig 15:40-16:00 (20min)

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