Programme
| Heures |
événement |
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13:50 - 14:00
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Introduction (Visioconférence) |
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14:00 - 16:00
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Méthodes (Visioconférence) - Emmanuel Fromager |
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14:00 - 14:40 |
› Higher roots of the Schrödinger equation - Pierre-Francois Loos, Laboratoire de Chimie et Physique Quantique |
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14:40 - 15:00 |
› SCF methods for Excited States in Strong Magnetic Fields - Grégoire David, University of Nottingham |
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15:00 - 15:20 |
› A state-averaged quantum algorithm for an equal footing description of ground and excited states on a near term quantum computer - Saad Yalouz, Instituut-Lorentz, Universiteit Leiden |
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15:20 - 15:40 |
› Quantum embedding for strongly correlated systems - Sajanthan Sekaran, Laboratoire de Chimie quantique |
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15:40 - 16:00 |
› Improved density matrices from GW approximation - Mauricio Antonio Rodríguez Mayorga, Service de Recherches de Métallurgie Physique (SRMP) |
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16:00 - 16:30
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Flash comm posters (Visioconférence) |
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| Heures |
événement |
|
|
10:00 - 12:00
|
Interfaces (Visioconférence) - François-Xavier Coudert |
|
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10:00 - 10:20 |
› Second Harmonic Generation at liquid interface: a multi-scale numerical approach - Guillaume Le Breton, Institut Lumière Matière |
|
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10:20 - 10:40 |
› Molecular understanding of adsorption mechanisms of fatty acids on fluorite under flotation conditions - Juliette Lainé, Laboratoire de Physique et Chimie Théoriques |
|
|
10:40 - 11:00 |
› Relative importance of ring currents and adsorption energies in the determination of in situ NMR spectra - Anagha Sasikumar, CIRIMAT |
|
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11:00 - 11:20 |
› The water behavior at electrochemical interfaces: a synergy among molecular dynamics, electrochemistry and nuclear magnetic resonance spectroscopy. - Roxanne BERTHIN, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
|
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11:20 - 11:40 |
› Revisiting the active sites on MoS2 in aqueous solution via grand-canonical DFT: The role of water dissociation - Nawras Abidi, Laboratoire de Chimie |
|
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11:40 - 12:00 |
› Investigating solvation at metal/water interfaces: the SolvHybrid tool fueled by the GAL forcefield - Paul Clabaut, Univ. Lyon, Ecole Normale Supérieure de Lyon |
|
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14:00 - 16:00
|
Méthodes (Visioconférence) - Paul Fleurat-Lessard |
|
|
14:00 - 14:20 |
› Gold-Iron interactions in nanoparticles modeled by physically motivated machine-learning potential - Julien Lam, Center for Nonlinear Phenomena and Complex Systems |
|
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14:20 - 14:40 |
› Discovery of new thermoelectric octahedral transition-metal cluster chalcogenides assisted by artificial intelligence - Isaac Chantrenne, Institut des Sciences Chimiques de Rennes |
|
|
14:40 - 15:00 |
› Predicting experimental electrophilicities with quantum descriptors : from standard to non linear approaches - Guillaume HOFFMANN, IRCOF, Université de Rouen |
|
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15:00 - 15:20 |
› Linear scaling electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges - Miquel Huix-Rotllant, Institut de Chimie Radicalaire |
|
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15:20 - 15:40 |
› A semi-classical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations - Laura Scalfi, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
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15:40 - 16:00 |
› You should not use the mean absolute error to choose a Quantum Chemistry method - Pascal Pernot, Université Paris Saclay , Institut de Chimie Physique. |
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16:00 - 16:30
|
Flash comm posters (Visioconférence) |
|
| Heures |
événement |
|
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10:00 - 12:00
|
Biologie (Visioconférence) - Sophie Sacquin-Mora |
|
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10:00 - 10:40 |
› SIMULATION OF HEME PROTEINS WITH POLARIZABLE FORCE FIELD - Wu Xiaojing, Atmospheric Physics Laboratory, UCL London |
|
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10:40 - 11:00 |
› How do protein conformations define the catch-bond behavior of a bacterial pili ? - Olivier Languin-Cattoën, Laboratoire de Biochimie Théorique |
|
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11:00 - 11:20 |
› DNA Under Ionizing Radiation: The Peculiar Effect of Water - Abderrahmane SEMMEQ, Laboratoire de Physique et Chimie Théoriques |
|
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11:20 - 11:40 |
› Tuning the properties of faujasite nanozeolites for optimal capture of O2/CO2 - Ayoub Daouli, Laboratoire de Physique et Chimie Théoriques |
|
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11:40 - 12:00 |
› Assessing structure and stability of supported lipid bilayers on graphene oxides and silica using all atom molecular dynamics simulations - Mariia Savenko, Université de Franche-Comté |
|
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14:00 - 16:00
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Chimie théorique, modélisation et simulation (Visioconférence) - Céline Merlet |
|
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14:00 - 14:20 |
› Thermodynamic Origin of Dendrite Growth in Metal Anode Batteries - Arthur Hagopian, Institut Charles Gerhardt Montpellier |
|
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14:20 - 14:40 |
› Order and disorder in KOH and KOD crystals - Erika Fallacara, Institut des NanoSciences de Paris |
|
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14:40 - 15:00 |
› Up to eight nitrogen per bismuth in high pressure BiNx phases (x =1-3, 6, 8) - Rabii Larhlimi, Applied Quantum Chemistry group |
|
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15:00 - 15:20 |
› Field-dependent ionic conductivities from molecular dynamics simulations - Dominika Lesnicki, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
|
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15:20 - 15:40 |
› Eu3+ extraction to Ionic Liquids by BTP ligands: Interface crossing studied by MD and PMF simulations - Thomas Mangin, Chimie de la matière complexe |
|
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15:40 - 16:00 |
› On the Reliability of Acquiring Molecular Junction Parameters by Lorentzian Fitting of I/V curves - Vincent Delmas, Institut des Sciences Chimiques de Rennes |
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| Heures |
événement |
|
|
10:00 - 12:00
|
Spectroscopies (Visioconférence) - Rodolphe Vuilleumier |
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10:00 - 10:20 |
› Raman spectroscopy for energy materials - Aurélie Falcone, Institut Charles Gerhardt Montpellier |
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10:20 - 10:40 |
› Optical properties of photoresponsive MOFs: assessing fragment models using the BSE/GW formalism - Aseem Rajan Kshirsagar, Science et Ingénierie des Matériaux et Procédés |
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10:40 - 11:00 |
› A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions - Hanna Oher, CEA-Saclay |
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11:00 - 11:20 |
› Understanding the optical signatures of exotic benzoquinonemonoimine (BQI) π-zwitterions - Manon BOUSQUET, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation |
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11:20 - 11:40 |
› Performance of DFT Functionals for Calculating Second-Order Nonlinear Optical Properties of Merocyanine Dyes - Laurie Lescos, Institut des Sciences Moléculaires |
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11:40 - 12:00 |
› Unraveling the luminescent pathways of the nanoluciderase-furimamide complex - Juan SANZ GARCIA, Laboratoire Modélisation et Simulation Multi-Echelle |
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14:00 - 16:00
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Réactivité (Visioconférence) - Pascal Larregaray |
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14:00 - 14:20 |
› Theoretical study of Diels-Alder Reaction's asynchronicity with DFT and topological descriptors - Antoine Geoffroy, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies |
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14:20 - 14:40 |
› Theoretical assessment of "fuzzy" chemical concepts: from chemical bond descriptors to reactivity - Radhika GUPTA, Ecole Polytechnique |
|
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14:40 - 15:00 |
› Photo-isomerization of oligo(phenyl-acetylenes) in their first electronic excited states - Gabriel Breuil, Institut Charles Gerhardt Montpellier |
|
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15:00 - 15:20 |
› Dihydropyrene photoisomerization mechanism revisited with spin-flip time-dependent density functional theory. - Elise Lognon, Laboratoire de Chimie et Physique Quantiques |
|
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15:20 - 15:40 |
› Quantum cumulative reaction probability in deep tunneling regime from classical-like trajectory simulations - Lucien Dupuy, Laboratoire Univers et Particules de Montpellier |
|
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15:40 - 16:00 |
› Molecular design for catalytic activities of helical chiral oligoureas - Yaidel TOLEDO-GONZALEZ, Institut des Sciences analytiques et de physico-chimie pour l'environnement et les matériaux |
|
| Heures |
événement |
|
|
10:00 - 12:00
|
Biologie (Visioconférence) - Boris Le Guennic |
|
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10:00 - 10:40 |
› Coarse-grained modelling of transport through protein nanopores - Nathalie Basdevant, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement |
|
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10:40 - 11:00 |
› Modeling protein-mediated transport in kidney cells: in silico pharmacology of Organic Anion Transporters - Angelika Janaszkiewicz, INSERM |
|
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11:00 - 11:20 |
› Microscopic understanding of the nanoconfined environment within hybrid layered double hydroxides - Vishal Kumar Porwal, Laboratoire de Physique et Chimie Théoriques |
|
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11:00 - 11:20 |
› Molecular Dynamics simulations of a DNA-based biosensor: How a conformational switch deciphers and predicts the transduction process - Mario Rocha, Université de Paris |
|
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11:40 - 12:00 |
› Molecular basis for thermophoresis in aqueous solutions - Alejandro DIAZ MARQUEZ, CNRS Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique |
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12:00 - 12:10
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Concluding remarks (Visioconférence) |
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