Programme

Semaine Jeu. 09 Ven. 10 Liste

	Jeu. 09	Ven. 10
09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00 18:00	Accueil 9:30 - 9:40 (10min) Accueil Chimie théorique, modélisation et simulation 9:40 - 11:40 (2h) Chimie théorique, modélisation et simulation › Modeling photonastic materials: insights from the molecular scale. - 09:40-10:20 (40min) › Optical properties of photo-switching metal-organic frameworks - 10:20-10:40 (20min) › Theoretical chemistry to fight COVID‐19: Original MD and QM/MM strategies to validate G‐quadruplex folding of SARS‐CoV‐2 RG‐1 RNA - 10:40-11:00 (20min) › Determination of Vibrational Circular Dichroism spectra of fluxional molecules through classical polarisable molecular dynamics - 11:00-11:20 (20min) › Hydrophobicity/hydrophilicity of SAMs/water interfaces investigated by DFT-MD Simulations: A general platform of investigation and a new descriptor - 11:20-11:40 (20min) Flash presentations 11:40 - 12:00 (20min) Flash presentations Déjeuner 12:00 - 13:00 (1h) Déjeuner Chimie théorique, modélisation et simulation 13:00 - 14:20 (1h20) Chimie théorique, modélisation et simulation › A molecular perspective on induced charges on a metallic surface - 13:00-14:20 (1h20) › A new approach to interpret copper L-shell photoelectron spectra - 13:00-14:20 (1h20) › Ab initio simulation of borosilicate glass−water interface - 13:00-14:20 (1h20) › Ab initio study of Hydrogen embrittlement in binary nickel alloys - 13:00-14:20 (1h20) › Ab initio study of organolanthanide Single Molecule Magnets - 13:00-14:20 (1h20) › APPROCHE THÉORIQUE DE LA DIMÉRISATION DE LA CHLOROPHYLLE (A) DANS DES MÉLANGES SOLVANT ORGANIQUE-EAU : CALCULS QUANTOCHIMIQUES AU NIVEAU SMD-DFT-D3 - 13:00-14:20 (1h20) › Atmospheric gas phase OH-initiated degradation of metazachlor herbicide - 13:00-14:20 (1h20) › Bridging NMR experiments and molecular simulations for ions adsorbed in porous carbons - 13:00-14:20 (1h20) › CALCULATION OF RÉNYI ENTROPY IN REALISTIC QUANTUM SYSTEMS - Miha Srdinsek, Institut de minéralogie, de physique des matériaux et de cosmochimie, Institut des sciences du calcul et des données, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) 13:00-14:20 (1h20) › Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians:The Uranyl Ion Case - 13:00-14:20 (1h20) › Development of a new parameter set for ReaxFF force field including chloride bonds. - Matthieu Wolf, Université de Pau et des Pays de lÁdour 13:00-14:20 (1h20) › Development of a reliable protocol to calculate collision cross sections (CCS) of polyphosphodiester polymers - Fiona Fondjo, Aix Marseille Univ, Institut de Chimie Radicalaire, CNRS, UMR7273, F-13397 Marseille 20, France 13:00-14:20 (1h20) › From theoretical physics in atomic collisions to applications in nuclear medicine via TILDA-V - Alexandre LAROUZE, Centre Lasers Intenses et Applications -Bordeaux 13:00-14:20 (1h20) › In silico methodology to study regioselectivity modulations of a glycosidase: molecular docking and dynamics approach - Olivier Tasseau, Ecole Nationale Supérieure de Chimie de Rennes 13:00-14:20 (1h20) › Investigating the interaction of enzymes with functionalized surfaces : Lessons from multiscale modeling approaches - Sophie Sacquin-Mora, Laboratoire Biochimie Théorique CNRS UPR9080, CNRS 13:00-14:20 (1h20) › Mixed theoretical and experimental approach to better understand and exploit a chemical reaction - Agathe Fayet, Laboratoire de chimie théorique, Laboratoire de synthèse organique 13:00-14:20 (1h20) › MODÉLISATION DE SYSTÈMES BIOLUMINESCENTS ISSUS DES CREVETTES POUR DE MEILLEURS BIOCAPTEURS - Houda Moumene, Laboratoire Modélisation et Simulation Multi-Echelle 13:00-14:20 (1h20) › MoS2 for Unconventional Computing and Biosensing Applications: A First Principles Study - Gabriele Boschetto, Laboratoire dÍnformatique de Robotique et de Microélectronique de Montpellier 13:00-14:20 (1h20) › Second-order nonlinear optical properties of azobenzene switches with bulky substituents - Carmelo Naim, Institut des Sciences Moléculaires, Donostia International Physics Center - DIPC (SPAIN) 13:00-14:20 (1h20) › Simulation of radiolysis in organic phases with plutonium - Damien Tolu, Laboratoire de Chimie Physique D'Orsay, CEA, DES, ISEC, DMRC, Univ Montpellier, Marcoule 13:00-14:20 (1h20) › Study of acid dissociation at the air-water interface with neural network potentials - Miguel de la Puente, PASTEUR, Département de Chimie, École Normale Supérieure, PSL, Sorbonne Université, CNRS 13:00-14:20 (1h20) › Study of the influence of (de)protonation on photophysical properties for White OLEDs Chromophores - Maxime Hodée, Institut des Sciences Chimiques de Rennes 13:00-14:20 (1h20) › Surface state of heterogenous Ru catalysts in liquid water under gas phase environments - Muhammad Akif Ramzan, Laboratoire de Chimie - UMR5182 13:00-14:20 (1h20) › The Monohydration of oxygenated mercury-containing compounds of Atmospheric Interest - Sonia TAAMALLI, Université de Lille 13:00-14:20 (1h20) › The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics - Rosa Maskri, Université Gustave Eiffel - Loic Joubert-Doriol, Université Gustave Eiffel 13:00-14:20 (1h20) › Theoretical studies of chiroptical properties for lanthanide complexes. - Maxime Grasser, Institut des Sciences Chimiques de Rennes (ISCR) 13:00-14:20 (1h20) › Theoretical study of the magnetic properties of BaNiF4 - Julien LEVEQUE, Centre Interdisciplinaire de Nanoscience de Marseille 13:00-14:20 (1h20) › Toward the computation of fluorescence yields - Manon BOUSQUET, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation 13:00-14:20 (1h20) › Towards a New Class of Heterometallic Complexes – A Theoretical Point of View - Valeriu Cemortan, Laboratoire de Chimie Moléculaire 13:00-14:20 (1h20) › Unravelling the luminescence phenomena in KCl:S: theory meets experiment - Théo Cavignac, Institut des Matériaux Jean Rouxel 13:00-14:20 (1h20) Chimie théorique, modélisation et simulation 14:20 - 16:20 (2h) Chimie théorique, modélisation et simulation › Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine - Thomas Niehaus, Institut Lumière Matière [Villeurbanne] 14:20-15:00 (40min) › Predicting electron attachment energies using Multi-basis-set TDDFT methods - 15:00-15:20 (20min) › Revisiting the derivative discontinuity problem in ensemble density-functional theory for neutral excitations: an N-centered perspective - Filip Cernatic, Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg 15:20-15:40 (20min) › Theoretical study of collisional quenching: Non-adiabatic scattering pathway and on-the-fly surface hopping - Clément Soulié, Heriot-Watt University [Edinburgh] 15:40-16:00 (20min) › Collisional excitation of CO2 by He : New potential energy surface and scattering calculations - Amélie Godard, Institut de Physique de Rennes 16:00-16:20 (20min) Pause café 16:20 - 16:40 (20min) Pause café Chimie théorique, modélisation et simulation 16:40 - 18:00 (1h20) Chimie théorique, modélisation et simulation › Translational Inelasticity of Hydrogen Atoms Scattering off Hydrogen-Covered W(110) Surfaces - Raidel Martin Barrios, Dynamical processes in Atomic and Molecular Systems (DynAMoS), Faculty of Physics, University of Havana, Havana 10400, Cuba., Institut des Sciences Moléculaires 16:40-17:00 (20min) › Origin of Confined Water's Dielectric Constant Reduction - 17:00-17:20 (20min) › Implementing explicit ion polarisation in electrochemical simulations. - Camille Bacon, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Réseau sur le stockage électrochimique de l'énergie (RS2E) 17:20-17:40 (20min) › Wettability of clay surfaces and its implication on the status of water in unsaturated porous media - Loïc Guerin, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 17:40-18:00 (20min)	Chimie théorique, modélisation et simulation 9:00 - 10:40 (1h40) Chimie théorique, modélisation et simulation › “Human learning” tools for molecular simulations - Jérôme Hénin, Laboratoire de biochimie théorique [Paris] 09:00-09:40 (40min) › De novo generation of organic molecular materials - Thomas Cauchy, MOLTECH-ANJOU 09:40-10:00 (20min) › Description of Chemical Reactivity using Quantum Chemical Topology - Johanna Klein, Laboratoire de chimie théorique 10:00-10:20 (20min) › Transitions between alumina (meta)stable phases - Mohammad Hellani, Unité de Catalyse et Chimie du Solide - UMR 8181 10:20-10:40 (20min) Pause café 10:40 - 11:00 (20min) Pause café Chimie théorique, modélisation et simulation 11:00 - 12:40 (1h40) Chimie théorique, modélisation et simulation › Modeling diffusion coefficients of dissolved carbon dioxide in Champagne wines by molecular dynamics simulations - Mohamed Ahmed Khaireh, Groupe de spectrométrie moléculaire et atmosphérique 11:00-11:20 (20min) › Escaping the grain : Atomic-scale simulation of fission gas release in UO2 nuclear fuel - Théo Beigbeder, CEA Cadarache 11:20-11:40 (20min) › Stability and structure of adaptive molecular self-organized aggregates designed for new artificial water channels. - Arthur Hardiagon, Laboratoire de biochimie théorique [Paris] 11:40-12:00 (20min) › The role of interactions in ionic current fluctuations and conductivity in nanopores, insights from Brownian dynamics and the stochastic Poisson-Nernst-Planck model - Minh-Thê Hoang Ngoc, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 12:00-12:20 (20min) › Spontaneous propulsion of an isotropic colloid in a phase-separating environment - Jeanne Decayeux, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX 12:20-12:40 (20min) Déjeuner 12:40 - 14:00 (1h20) Déjeuner Chimie théorique, modélisation et simulation 14:00 - 16:20 (2h20) Chimie théorique, modélisation et simulation › How to create Giant Dzyaloshinskii-Moriya interaction? - Nathalie Guihéry, Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes 14:00-14:40 (40min) › DFT study of the reactivity of molybdenum cluster units at the ground and excited state - Nina Tyminska, Institut des Sciences Chimiques de Rennes 14:40-15:00 (20min) › Analytical nonadiabatic couplings and gradients on quantum computers: towards excited-state quantum dynamics - Bruno SENJEAN, ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France 15:00-15:20 (20min) › Modeling excited states properties in solid state materials - Camille Latouche, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3, France 15:20-15:40 (20min) › Computing low energy excitations in strongly correlated system: RelaxSE - Marie-Bernadette Lepetit, Institut Laue-Langevin, Institut Néel 15:40-16:00 (20min) › Ab initio simulations of the hydration of organic compounds relevant to atmospheric aerosols - Rodolphe Pollet, 2. NIMBE, CEA, CNRS, Université Paris-Saclay – CEA Saclay Gif-sur-Yvette 16:00-16:20 (20min)

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