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09:30 - 09:40
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Accueil |
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09:40 - 11:40
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Chimie théorique, modélisation et simulation |
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09:40 - 10:20 |
› Modeling photonastic materials: insights from the molecular scale. - Aurelie Perrier - INSTITUTE OF CHEMISTRY FOR LIFE AND HEALTH SCIENCES (I-CLEHS) - UMR 8060 (CNRS / CHIMIE PARIS TECH), Université de Paris |
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10:20 - 10:40 |
› Optical properties of photo-switching metal-organic frameworks - Roberta Poloni - Science et Ingénierie des Matériaux et Procédés |
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10:40 - 11:00 |
› Theoretical chemistry to fight COVID‐19: Original MD and QM/MM strategies to validate G‐quadruplex folding of SARS‐CoV‐2 RG‐1 RNA - Tom Miclot - Laboratoire de Physique et Chimie Théoriques |
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11:00 - 11:20 |
› Determination of Vibrational Circular Dichroism spectra of fluxional molecules through classical polarisable molecular dynamics - Jessica Bowles - Institut de Chimie Physique |
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11:20 - 11:40 |
› Hydrophobicity/hydrophilicity of SAMs/water interfaces investigated by DFT-MD Simulations: A general platform of investigation and a new descriptor - Wanlin Chen - Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement (LAMBE - UMR 8587) |
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11:40 - 12:00
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Flash presentations |
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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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Chimie théorique, modélisation et simulation |
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13:00 - 14:20 |
› A molecular perspective on induced charges on a metallic surface - Giovanni Pireddu - PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
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13:00 - 14:20 |
› A new approach to interpret copper L-shell photoelectron spectra - Mohammadreza Mosaferi - Laboratoire de Chimie Physique - Matière et Rayonnement |
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13:00 - 14:20 |
› Ab initio simulation of borosilicate glass−water interface - Rodolphe Pollet - 2. NIMBE, CEA, CNRS, Université Paris-Saclay – CEA Saclay Gif-sur-Yvette |
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13:00 - 14:20 |
› Ab initio study of Hydrogen embrittlement in binary nickel alloys - Aman Prasad - Université de Nantes, Institut des Matériaux de Nantes – Jean Rouxel (IMN), CNRS UMR 6502, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3 |
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13:00 - 14:20 |
› Ab initio study of organolanthanide Single Molecule Magnets - Léo La Droitte - Institut des Sciences Chimiques de Rennes |
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13:00 - 14:20 |
› APPROCHE THÉORIQUE DE LA DIMÉRISATION DE LA CHLOROPHYLLE (A) DANS DES MÉLANGES SOLVANT ORGANIQUE-EAU : CALCULS QUANTOCHIMIQUES AU NIVEAU SMD-DFT-D3 - Claude Millot - LPCT |
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13:00 - 14:20 |
› Atmospheric gas phase OH-initiated degradation of metazachlor herbicide - Zainab SROUR - Université de Lille |
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13:00 - 14:20 |
› Bridging NMR experiments and molecular simulations for ions adsorbed in porous carbons - Céline Merlet - Réseau le Stockage Electrochimique de l'Energie (RS2E), Centre interuniversitaire de recherche et d'íngenierie des matériaux |
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13:00 - 14:20 |
› 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) |
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13:00 - 14:20 |
› Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians:The Uranyl Ion Case |
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13:00 - 14:20 |
› Development of a new parameter set for ReaxFF force field including chloride bonds. - Matthieu Wolf, Université de Pau et des Pays de lÁdour |
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13:00 - 14:20 |
› 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 |
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13:00 - 14:20 |
› From theoretical physics in atomic collisions to applications in nuclear medicine via TILDA-V - Alexandre LAROUZE, Centre Lasers Intenses et Applications -Bordeaux |
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13:00 - 14:20 |
› In silico methodology to study regioselectivity modulations of a glycosidase: molecular docking and dynamics approach - Olivier Tasseau, Ecole Nationale Supérieure de Chimie de Rennes |
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13:00 - 14:20 |
› Investigating the interaction of enzymes with functionalized surfaces : Lessons from multiscale modeling approaches - Sophie Sacquin-Mora, Laboratoire Biochimie Théorique CNRS UPR9080, CNRS |
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13:00 - 14:20 |
› Mixed theoretical and experimental approach to better understand and exploit a chemical reaction - Agathe Fayet, Laboratoire de chimie théorique, Laboratoire de synthèse organique |
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13:00 - 14:20 |
› MODÉLISATION DE SYSTÈMES BIOLUMINESCENTS ISSUS DES CREVETTES POUR DE MEILLEURS BIOCAPTEURS - Houda Moumene, Laboratoire Modélisation et Simulation Multi-Echelle |
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13:00 - 14:20 |
› MoS2 for Unconventional Computing and Biosensing Applications: A First Principles Study - Gabriele Boschetto, Laboratoire dÍnformatique de Robotique et de Microélectronique de Montpellier |
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13:00 - 14:20 |
› Second-order nonlinear optical properties of azobenzene switches with bulky substituents - Carmelo Naim, Institut des Sciences Moléculaires, Donostia International Physics Center - DIPC (SPAIN) |
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13:00 - 14:20 |
› Simulation of radiolysis in organic phases with plutonium - Damien Tolu, Laboratoire de Chimie Physique D'Orsay, CEA, DES, ISEC, DMRC, Univ Montpellier, Marcoule |
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13:00 - 14:20 |
› 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 |
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13:00 - 14:20 |
› Study of the influence of (de)protonation on photophysical properties for White OLEDs Chromophores - Maxime Hodée, Institut des Sciences Chimiques de Rennes |
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13:00 - 14:20 |
› Surface state of heterogenous Ru catalysts in liquid water under gas phase environments - Muhammad Akif Ramzan, Laboratoire de Chimie - UMR5182 |
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13:00 - 14:20 |
› The Monohydration of oxygenated mercury-containing compounds of Atmospheric Interest - Sonia TAAMALLI, Université de Lille |
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13:00 - 14:20 |
› The moving crude adiabatic alternative to the adiabatic representation in excited state dynamics - Rosa Maskri, Université Gustave Eiffel - Loic Joubert-Doriol, Université Gustave Eiffel |
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13:00 - 14:20 |
› Theoretical studies of chiroptical properties for lanthanide complexes. - Maxime Grasser, Institut des Sciences Chimiques de Rennes (ISCR) |
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13:00 - 14:20 |
› Theoretical study of the magnetic properties of BaNiF4 - Julien LEVEQUE, Centre Interdisciplinaire de Nanoscience de Marseille |
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13:00 - 14:20 |
› Toward the computation of fluorescence yields - Manon BOUSQUET, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation |
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13:00 - 14:20 |
› Towards a New Class of Heterometallic Complexes – A Theoretical Point of View - Valeriu Cemortan, Laboratoire de Chimie Moléculaire |
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13:00 - 14:20 |
› Unravelling the luminescence phenomena in KCl:S: theory meets experiment - Théo Cavignac, Institut des Matériaux Jean Rouxel |
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14:20 - 16:20
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Chimie théorique, modélisation et simulation |
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14:20 - 15:00 |
› Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine - Thomas Niehaus, Institut Lumière Matière [Villeurbanne] |
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15:00 - 15:20 |
› Predicting electron attachment energies using Multi-basis-set TDDFT methods |
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15:20 - 15:40 |
› 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 |
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15:40 - 16:00 |
› Theoretical study of collisional quenching: Non-adiabatic scattering pathway and on-the-fly surface hopping - Clément Soulié, Heriot-Watt University [Edinburgh] |
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16:00 - 16:20 |
› Collisional excitation of CO2 by He : New potential energy surface and scattering calculations - Amélie Godard, Institut de Physique de Rennes |
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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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Chimie théorique, modélisation et simulation |
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16:40 - 17:00 |
› 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 |
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17:00 - 17:20 |
› Origin of Confined Water's Dielectric Constant Reduction |
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17:20 - 17:40 |
› Implementing explicit ion polarisation in electrochemical simulations. - Camille Bacon, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Réseau sur le stockage électrochimique de l'énergie (RS2E) |
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17:40 - 18:00 |
› Wettability of clay surfaces and its implication on the status of water in unsaturated porous media - Loïc Guerin, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
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