› Multi-scale models to study dynamics and confinement in nanoporous carbons for energy storage applications - Céline Merlet, Centre interuniversitaire de recherche et d'íngenierie des matériaux
10:00-11:00 (1h)
› H2 dissociation on CeO2 surfaces: reducible vs non-reducible - Olivier Matz, Laboratoire de chimie théorique
11:00-11:20 (20min)
› Electron Transfer in Organic Materials - Antoine Carof, PASTEUR
11:20-11:40 (20min)
› Energie Bleue et désalinisation de l'eau : de la simulation moléculaire aux modèles continus - Nidhal GANFOUD, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
11:40-12:00 (20min)
› Extracting 3d (Number, Charge And Polarisation)- Densities By Use Of A Reduced Variance Method - Samuel Coles, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
12:00-12:20 (20min)
› Advancing multi-scale simulation methods for biological membrane systems with applications to confined environments and membrane fusion - Astrid Brandner, Laboratoire de Biochimie Théorique - Institut de Biologie Physico-Chimique
14:00-14:20 (20min)
› Effect of Different Activation Methods on CID: Experiments and Chemical Dynamics Simulations on the L-Cysteine Sulfate Anion. - Veronica Macaluso, LAMBE, CNRS, Université Paris Saclay
14:20-14:40 (20min)
› On the effects of learning control in the competition between cancer cells and immune system cells - Leon Masurel, Laboratoire de Physique Théorique de la Matière Condensée
14:40-15:00 (20min)
› AMOEBA Polarizable Force Field Parameters for the HEME Cofactor in the Ferrous and Ferric Forms - Xiaojing Wu
15:00-15:20 (20min)
› Predicting auxeticity of zeolitic structures - Romain Gaillac, Chimie ParisTech, Paris-Saclay Research Center, Air Liquide
15:40-16:00 (20min)
› Optimization of fluorescence oscillations in a complexation-isomerization system - Agnès Pellissier-Tanon, Sorbonne Universités, PASTEUR, UMR 8640 PASTEUR
16:00-16:20 (20min)
› Exploring potential energy surface of Ti/SiO2 nanoparticles - Andi Cuko, Laboratoire de chimie théorique, Universitat de Barcelona
16:20-16:40 (20min)
› Finite fields methods for the study of electrochemical systems by molecular dynamics simulations - Thomas Dufils, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
17:20-17:40 (20min)
› Molecular Dynamics Simulation Study of Graphene-Based Supercapacitors Combined with Ionic Liquid Electrolytes - Trinidad Méndez Morales, Réseau sur le Stockage Electrochimique de l'Energie (RS2E), PHENIX Laboratoire, Maison de la Simulation - CEA
17:40-18:00 (20min)
› Etude théorique de « photoswitch » dans des environnements complexes : vers la conception d'actuateurs photoactifs - Laura Le Bras, Institut de Recherche de Chimie Paris
18:00-18:20 (20min)
› Monitoring excited state evolution with the aid of density based indexes - Maschietto Federica, Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL
09:00-09:20 (20min)
› Le Rôle des Index Basés sur la Densité Électronique dans les Optimisations de Géométries Moléculaires - Juan SANZ GARCIA, Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL
09:20-09:40 (20min)
› Probing Covalency in Actinide Complexes with the help of Magnetic Properties - Frédéric Gendron, Institut des Sciences Chimiques de Rennes
09:40-10:00 (20min)
› CALCULATION OF POTENTIAL OF MEAN FORCE: INCLUSION COMPLEXATION OF AZOBENZENE BY CALIXARENESULFONATES AND CYCLODEXTRINS - Ludovic Garnier, Institut de Chimie de Clermont-Ferrand - Clermont Auvergne
10:00-10:20 (20min)
› ATOMIC SCATTERING OF H AND N ON W(100): INSIGHTS INTO THE DIFFERENTS TRAPPING MECHANISMS - Cesar Ibarguen Becerra, Theoretical Chemistry & Modeling Group- ISM Bordeaux - Cédric Crespos, Institut des Sciences Moléculaires - Pascal Larrégaray, Institut des Sciences Moléculaires
10:40-11:00 (20min)
› Mécanismes et sélectivités de la réaction de silylzincation d'alcynes : étude théorique - Frédéric Guégan, Laboratoire de chimie théorique
11:00-11:20 (20min)
› Searching for New Borondifluoride Beta-diketonate Complexes with Enhanced Absorption-Emission Properties using ab initio Tools - Miguel Ponce-Vargas, Université Paris-Est Marne-la-Vallée
11:20-11:40 (20min)
› SFG signals at charged mineral-water interfaces: χ(3)(ω) contributions and how to use them for unraveling interfacial structures - Daria Ruth Galimberti, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
11:40-12:00 (20min)
› Structure-Properties relationships in substituted, thermoelectric tetrahedrites - H Yang
12:00-12:20 (20min)
› Unified formulation of the fundamental and optical gap problems in density-functional theory for ensembles - Emmanuel Fromager, Laboratoire de Chimie Quantique
14:00-15:00 (1h)
› Thermodynamic properties study of U1-yPuyO2 MOX fuel using classical molecular Monte Carlo simulation method - Cyrille TAKOUKAM TAKOUNDJOU, CEA Tech PACA
15:00-15:20 (20min)
› Computing the solid/liquid surface tension for anisotropic systems using atomistic simulations - Thibaud Dreher, Institut de Chimie de Clermont-Ferrand - Clermont Auvergne, Commissariat à l'Energie Atomique et aux Energies Alternatives [Arpajon]
15:40-16:00 (20min)
› Accelerating chemical reactions at aqueous interfaces: ‘on-water' catalysis - Stephanie Essafi, Ecole Normale Superieure
16:00-16:20 (20min)
› Active sieving : from flapping nano-doors to vibrating nanotubes - Sophie Marbach, Ecole Normale Supérieure
16:40-17:00 (20min)
Salle Jean Jaurès, 24 rue Lhomond
