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09:00 - 10:00
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Welcome desk - Welcome desk |
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10:00 - 12:20
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Methods (Bibliothèque) - Boris Le Guennic |
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| 10:00 - 11:00 |
› Mesoscopic simulation of the dynamics of charged species in suspension and in confinement - marie jardat, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Paris |
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| 11:00 - 11:20 |
› 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 |
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| 11:20 - 11:40 |
› Towards faster and more stable polarizable dynamics - Félix Aviat, Laboratoire de chimie théorique, Paris |
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| 11:40 - 12:00 |
› 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 |
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| 12:00 - 12:20 |
› High-throughput solvation free energies by molecular density functional theory and machine learning - Sohvi Luukkonen, Maison de la simulation, Saclay |
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12:20 - 13:30
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Lunch (Terrasse) |
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13:30 - 14:20
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Posters (Poster) |
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| 13:30 - 14:20 |
› 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 |
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| 13:30 - 14:20 |
› Accounting for the metallicity of materials with Thomas-Fermi model in classical molecular dynamics simulations - Thomas Dufils, PHysicohimie des Electrolytes et Nanosystèmes InterfaciauX (PHENIX) |
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| 13:30 - 14:20 |
› Développements théoriques de nouveaux dispositifs de détection de gaz - Mohamed BENSIFIA, Laboratoire de Modélisation et Simulation Multi Echelle |
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| 13:30 - 14:20 |
› 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) |
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| 13:30 - 14:20 |
› Etude mécanistique de la fluoration de s-aryl tétrazines par des complexes de palladium - Pierre Ghesquiere, The Open University |
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| 13:30 - 14:20 |
› Halogen bond in astatinated R–At...B- systems - Serigne SARR, CEISAM Nantes - Jérôme GRATON, CEISAM Nantes |
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| 13:30 - 14:20 |
› Heat capacity calculation of mixed-oxide (MOX) fuel using classical molecular dynamics - Didier Bathellier, CEA Cadarache, DEN/DEC/SESC/LM2C |
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| 13:30 - 14:20 |
› Inelastic Scattering of N2 off W(001): Reconciling Experiment and Theory at Low Collision Energies - Cesar Ibarguen Becerra, Theoretical Chemistry & Modeling Group- ISM Bordeaux |
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| 13:30 - 14:20 |
› 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 |
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| 13:30 - 14:20 |
› Mechanical properties of kaolin group minerals at high pressures: A molecular dynamics study - brahim benazzouz, National Polytechnic School of Algiers, Department of Civil Engineering. |
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| 13:30 - 14:20 |
› 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 |
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| 13:30 - 14:20 |
› 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, |
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| 13:30 - 14:20 |
› RNA synthesis in abiotic conditions: addressing the challenge of phosphoester bond formation - Maud Saint-André, LBT - IBPC |
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| 13:30 - 14:20 |
› The NCIWEB server for biomolecules: from topological descriptors to binding energies via machine learning - Julia Contreras-Garcia, Laboratoire de chimie théorique |
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| 13:30 - 14:20 |
› The nucleophilic Reactivity of pyrrolidine: Experimental and theoretical approach - Salma Souissi, Laboratoire de Chimie Hétérocyclique, Produits Naturels et Réactivité, Faculté des Sciences de Monastir |
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| 13:30 - 14:20 |
› 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] |
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| 13:30 - 14:20 |
› Théorie de la fonctionnelle de la densité relativiste à séparation de portée - Julien PAQUIER, Laboratoire de chimie théorique |
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14:20 - 16:20
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Theoretical chemistry, modelling and simulation (Bibliothèque) - Marie Jardat |
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| 14:20 - 14:40 |
› Nuclear Quantum Effects in molecules and condensed matter via Quantum Thermal Baths - Fabio Finocchi, Institut des Nanosciences de Paris |
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| 14:40 - 15:00 |
› Calculating energy derivatives for quantum chemistry on a quantum computer - Bruno SENJEAN, Instituut-Lorentz, Universiteit Leiden, Netherlands |
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| 15:00 - 15:20 |
› 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 |
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| 15:20 - 15:40 |
› Graph-theoretic-based method for conformational search - sana bougueroua, Laboratoire Analyse et Modélisation pour la Biologie et lÉnvironnement |
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| 15:40 - 16:00 |
› Horizontal & Vertical ordering at aqueous interfaces - Simone Pezzotti, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement |
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| 16:00 - 16:20 |
› Molecular Modeling of Nanofluidic Systems with Slip - Cecilia Herrero, Institut Lumière Matière |
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16:20 - 16:40
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Coffee break (Hall) |
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16:40 - 18:40
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Theoretical chemistry, modelling and simulation (Bibliothèque) - Céline Toubin |
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| 16:40 - 17:00 |
› SPÉCIATION DU PLATINE EN CONDITIONS HYDROTHERMALES PAR DYNAMIQUE MOLÉCULAIRE AB INITIO - Elsa Desmaele, Laboratoire P.A.S.T.E.U.R., Département de Chimie |
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| 17:00 - 17:20 |
› 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 |
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| 17:20 - 17:40 |
› DFT study of hydroxyquinoline species as green corrosion inhibitors for aluminum - Bulteau Yann, Centre Inter-universitaire de Recherche et d’Ingénierie des Matériaux , Toulouse |
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| 17:40 - 18:00 |
› Versatile electrification of two-dimensional nanomaterials in water - Benoit Grosjean, École Normale Supérieure, Paris |
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| 18:00 - 18:20 |
› Defects and their influence on the thermoelectric properties of materials: an ab initio study - Philippe Jund, Institut Charles Gerhardt, Montpellier |
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| 18:20 - 18:40 |
› Relations between electronic structure and properties in solids for energy conversion using the QTAIM approach - Pascal Boulet, Matériaux divisés, interfaces, réactivité, électrochimie, Marseille |
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