› 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)
› 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)
› 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)
› 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)
› 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)
› 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)
› 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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