› Mesoscopic simulation of the dynamics of charged species in suspension and in confinement - marie jardat, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Paris
10:00-11:00 (1h)
› Study of a new concept of supercapacitors by means of molecular dynamics: biredox ionic liquids - Alessandra Serva, Réseau sur le stockage électrochimique de l'énergie (RS2E), PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Paris
11:00-11:20 (20min)
› Towards faster and more stable polarizable dynamics - Félix Aviat, Laboratoire de chimie théorique, Paris
11:20-11:40 (20min)
› The moving crude adiabatic representation to avoid conical intersection-related problems in "on-the-fly" quantum dynamics - Loic Joubert-Doriol, Université Paris-Est Marne-la-Vallée
11:40-12:00 (20min)
› High-throughput solvation free energies by molecular density functional theory and machine learning - Sohvi Luukkonen, Maison de la simulation, Saclay
12:00-12:20 (20min)
› A Theoretical Study of Dual Fluorescence in Strap-ESIPT Systems - Amara chrayteh, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation - Denis Jacquemin, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
13:30-14:20 (50min)
› Accounting for the metallicity of materials with Thomas-Fermi model in classical molecular dynamics simulations - Thomas Dufils, PHysicohimie des Electrolytes et Nanosystèmes InterfaciauX (PHENIX)
13:30-14:20 (50min)
› Développements théoriques de nouveaux dispositifs de détection de gaz - Mohamed BENSIFIA, Laboratoire de Modélisation et Simulation Multi Echelle
13:30-14:20 (50min)
› Electrochemically-assisted Deposition of Sol-Gel Films: Kinetics of Film Growth - Liang LIU, Laboratoire de Chimie Physique et Microbiologie pour les Matériaux et l'Environnement (LCPME)
13:30-14:20 (50min)
› Etude mécanistique de la fluoration de s-aryl tétrazines par des complexes de palladium - Pierre Ghesquiere, The Open University
13:30-14:20 (50min)
› Halogen bond in astatinated R–At...B- systems - Serigne SARR, CEISAM Nantes - Jérôme GRATON, CEISAM Nantes
13:30-14:20 (50min)
› Heat capacity calculation of mixed-oxide (MOX) fuel using classical molecular dynamics - Didier Bathellier, CEA Cadarache, DEN/DEC/SESC/LM2C
13:30-14:20 (50min)
› Inelastic Scattering of N2 off W(001): Reconciling Experiment and Theory at Low Collision Energies - Cesar Ibarguen Becerra, Theoretical Chemistry & Modeling Group- ISM Bordeaux
13:30-14:20 (50min)
› Massively parallel implementation of Steered Molecular Dynamics in Tinker-HP: comparisons of polarizable and non-polarizable simulations of realistic systems - Frédéric CELERSE, Laboratoire de chimie théorique
13:30-14:20 (50min)
› Mechanical properties of kaolin group minerals at high pressures: A molecular dynamics study - brahim benazzouz, National Polytechnic School of Algiers, Department of Civil Engineering.
13:30-14:20 (50min)
› Molecular level investigation of the organic/inorganic ions selectivity at the air-liquid interface - Ozge Ozgurel, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523
13:30-14:20 (50min)
› Projected Site-Occupation Embedding Theory - Bruno SENJEAN, Laboratoire de Chimie Quantique, Institut de Chimie, CNRS / Université de Strasbourg,1 rue Blaise Pascal, F-67000 Strasbourg,
13:30-14:20 (50min)
› RNA synthesis in abiotic conditions: addressing the challenge of phosphoester bond formation - Maud Saint-André, LBT - IBPC
13:30-14:20 (50min)
› The NCIWEB server for biomolecules: from topological descriptors to binding energies via machine learning - Julia Contreras-Garcia, Laboratoire de chimie théorique
13:30-14:20 (50min)
› The nucleophilic Reactivity of pyrrolidine: Experimental and theoretical approach - Salma Souissi, Laboratoire de Chimie Hétérocyclique, Produits Naturels et Réactivité, Faculté des Sciences de Monastir
13:30-14:20 (50min)
› Theoretical approaches to get accurate estimates of absorption and emission spectra of aza-BODIPY - Florent DESROCHES, Institut de Chimie Moléculaire de lÚniversité de Bourgogne [Dijon]
13:30-14:20 (50min)
› Théorie de la fonctionnelle de la densité relativiste à séparation de portée - Julien PAQUIER, Laboratoire de chimie théorique
13:30-14:20 (50min)
› Nuclear Quantum Effects in molecules and condensed matter via Quantum Thermal Baths - Fabio Finocchi, Institut des Nanosciences de Paris
14:20-14:40 (20min)
› Calculating energy derivatives for quantum chemistry on a quantum computer - Bruno SENJEAN, Instituut-Lorentz, Universiteit Leiden, Netherlands
14:40-15:00 (20min)
› Versatile electrical behavior of 1T-TiS2 elucidated from a theoretical study - Camille Latouche, Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS, 2 rue de la Houssinière, BP 32229, 44322 Nantes Cedex 3, France
15:00-15:20 (20min)
› Graph-theoretic-based method for conformational search - sana bougueroua, Laboratoire Analyse et Modélisation pour la Biologie et lÉnvironnement
15:20-15:40 (20min)
› Horizontal & Vertical ordering at aqueous interfaces - Simone Pezzotti, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement
15:40-16:00 (20min)
› Molecular Modeling of Nanofluidic Systems with Slip - Cecilia Herrero, Institut Lumière Matière
16:00-16:20 (20min)
› SPÉCIATION DU PLATINE EN CONDITIONS HYDROTHERMALES PAR DYNAMIQUE MOLÉCULAIRE AB INITIO - Elsa Desmaele, Laboratoire P.A.S.T.E.U.R., Département de Chimie
16:40-17:00 (20min)
› Microhydratation of an amphiphile molecule: a step towards the description of clathrate hydrates. - Imene DERBALI, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies
17:00-17:20 (20min)
› DFT study of hydroxyquinoline species as green corrosion inhibitors for aluminum - Bulteau Yann, Centre Inter-universitaire de Recherche et d’Ingénierie des Matériaux , Toulouse
17:20-17:40 (20min)
› Versatile electrification of two-dimensional nanomaterials in water - Benoit Grosjean, École Normale Supérieure, Paris
17:40-18:00 (20min)
› Defects and their influence on the thermoelectric properties of materials: an ab initio study - Philippe Jund, Institut Charles Gerhardt, Montpellier
18:00-18:20 (20min)
› Relations between electronic structure and properties in solids for energy conversion using the QTAIM approach - Pascal Boulet, Matériaux divisés, interfaces, réactivité, électrochimie, Marseille
18:20-18:40 (20min)
› 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)
14:00 - 15:20 (1h20)
Theoretical chemistry, modelling and simulation
Bibliothèque
› 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)
Bibliothèque
