› Toward a molecular level investigation of heterogeneous processes for the atmosphere or the interstellar medium - Céline Toubin, Laboratoire de Physique des Lasers, Atomes et Molécules, Lille
09:00-10:00 (1h)
› Deposition and thermal processing of interstellar ices: a molecular dynamics study. - Pierre Ghesquiere, The Open University, UK
10:00-10:20 (20min)
› Prebiotic Organization of Biomolecules on Mineral surfaces - Hagop Abadian, Laboratoire de Réactivité de Surface, Paris
10:20-10:40 (20min)
› GluT1 mechanism of glucose transport revisited in molecular dynamics study - Tatiana Galochkina, Biologie Intégrée du Globule Rouge, INSERM, Paris
11:00-11:20 (20min)
› Elucidation du Chemin Réactionnel de l'Hydrolyse du GTP au Sein de Petites GTPases - Ruth Tichauer, Laboratoire d'analyse et d'architecture des systèmes, Toulouse
11:20-11:40 (20min)
› QM/MM study of the fluorescence emission of the oxyluciferin and some of its analogues - Madjid zemmouche, Laboratoire Modélisation et Simulation Multi Echelle,Université Paris-Est
11:40-12:00 (20min)
› Simulation of Absorption and Fluorescence Spectra of Coloured Centers in Photochromic Sodalites from TD-DFT Calculations. - Pauline Colinet, Laboratoire de Chimie, Université Claude Bernard Lyon 1
12:00-12:20 (20min)
› A Density-Based Basis-Set Correction For Wave Function Theory - Emmanuel Giner, Laboratoire de Chimie Théorique
13:30-14:20 (50min)
› Anisotropically corrected Solid-Angle based Nearest-Neighbor algorithm: parameter-free coordination numbers for interfaces - Ruben Staub, Univ Lyon, Ecole Normale Supérieure de Lyon, CNRS Université Lyon 1, Laboratoire de Chimie
13:30-14:20 (50min)
› Dielectric properties of water and electrolytes at nanometric scale: A field theory approach - hélène berthoumieux, Laboratoire de Physique Théorique de la Matière Condensée
13:30-14:20 (50min)
› Do concentrated electrolytes exhibit a long range correlation length? A molecular dynamics study - Samuel Coles, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
13:30-14:20 (50min)
› Effect of the carbon microporous structures on the capacitance of aqueous supercapacitors - Nidhal GANFOUD, Sorbonne Université, CNRS, Physico-Chimie des Électrolytes et Nanosystèmes Interfaciaux, PHENIX, F-75005 Paris, France
13:30-14:20 (50min)
› Formation of Al(8HQ)3 complexes on Al(111) surfaces for the protection of aluminum surfaces against corrosion - Bulteau Yann, Centre interuniversitaire de recherche et d'ingenierie des matériaux - Corinne Lacaze-Dufaure, Centre interuniversitaire de recherche et d'ingenierie des matériaux
13:30-14:20 (50min)
› Getting ions–biomolecules interactions right in Molecular Dynamics simulations - Elise Duboué-Dijon, Laboratoire de Biochimie Théorique, IBPC
13:30-14:20 (50min)
› Hydrogen Activation on Rutile TiO2 surfaces: A Theoretical study - BAOHUAN WEI, Monica Calatayud
13:30-14:20 (50min)
› Modeling enzymes orientations on electrode surfaces for green energy production - Nicolas Bourassin, Laboratoire de biochimie théorique [Paris]
13:30-14:20 (50min)
› Modeling interaction of water and methane hydrate with silica surfaces - Konstantin SMIRNOV, Laboratoire de Spectrochime Infrarouge et Raman
13:30-14:20 (50min)
› Molecular basis for thermophoresis in aqueous solutions - Alejandro DIAZ MARQUEZ, CNRS Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, Univ. Paris Denis Diderot, Sorbonne Paris Cité, PSL Research University
13:30-14:20 (50min)
› Molecular simulation of diffusio-osmotic flow profiles - Etienne MANGAUD, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
13:30-14:20 (50min)
› Multi-scale modelling of nano-sensors based on carbon nanotubes (CNTs) and conjugated polymers for water quality monitoring - Robert Benda, Centre d'Énseignement et de Recherche en Mathématiques et Calcul Scientifique, Laboratoire de physique des interfaces et des couches minces [Palaiseau]
13:30-14:20 (50min)
› On the thermodynamics of crystallization of a confined fluid - Laura Scalfi, PHysicohimie des Electrolytes et Nanosystèmes InterfaciauX (PHENIX) - Benjamin Rotenberg, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
13:30-14:20 (50min)
› Quasi-Classical Simulation of Resonant Raman Spectra using Linearization in Molecular Dynamics - Hugo Bessone, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)
13:30-14:20 (50min)
› Réduction du scaling des fluctuations statistiques dans les méthodes de Monte-Carlo Quantiques - Antoine BIENVENU, Laboratoire de Chimie Théorique
13:30-14:20 (50min)
› Structure and solvation in molten carbonates with ab-initio simulation - Antoine Carof, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640)
13:30-14:20 (50min)
› When Classical Trajectories Get to Quantum Accuracy: the Scattering of H2 on Pd(111) - Alberto Rodriguez-Fernandez, Institut des Sciences Moléculaires, Bordeaux
14:20-14:40 (20min)
› Wettability@Al2O3: Adsorption of lubricants additives by molecular modeling - Sarah Blanck, Laboratoire de Chimie, ENS Lyon
14:40-15:00 (20min)
› How to simulate a montmorillonite mesopore: comparison between Molecular Dynamics force fields and Poisson-Boltzmann - Sébastien Le Crom, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Paris
15:00-15:20 (20min)
› Ab initio study of Interatomic Coulombic Electron Capture - Nicolas Sisourat, Laboratoire de Chimie Physique - Matière et Rayonnement, Paris
15:40-16:00 (20min)
› Disclosing excited states pathways leading to dual emission using density-based indexes - Anna Perfetto, Institute of Chemistry for Life and Health Sciences (i-CLeHS), Paris
16:00-16:20 (20min)
› New theoretical approaches to study single- and multi-photon processes in atoms and molecules - Eleonora Luppi, Sorbonne Université
16:20-16:40 (20min)