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Monday, November 2, 2020
| Time | Event | (+) |
| 13:50 - 14:00 | Introduction (Visioconférence) | |
| 14:00 - 16:00 | Methods (Visioconférence) - Emmanuel Fromager | (+) |
| 14:00 - 14:40 | › Higher roots of the Schrödinger equation - Pierre-Francois Loos, Laboratoire de Chimie et Physique Quantique | |
| 14:40 - 15:00 | › SCF methods for Excited States in Strong Magnetic Fields - Grégoire David, University of Nottingham | |
| 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 | |
| 15:20 - 15:40 | › Quantum embedding for strongly correlated systems - Sajanthan Sekaran, Laboratoire de Chimie quantique | |
| 15:40 - 16:00 | › Improved density matrices from GW approximation - Mauricio Antonio Rodríguez Mayorga, Service de Recherches de Métallurgie Physique (SRMP) | |
| 16:00 - 16:30 | Flash comm posters (Visioconférence) |
Tuesday, November 3, 2020
| Time | Event | (+) |
| 10:00 - 12:00 | Interfaces (Visioconférence) - François-Xavier Coudert | (+) |
| 10:00 - 10:20 | › Second Harmonic Generation at liquid interface: a multi-scale numerical approach - Guillaume Le Breton, Institut Lumière Matière | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 14:00 - 16:00 | Methods (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 | |
| 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 | |
| 15:00 - 15:20 | › Linear scaling electrostatic embedding QM/MM based on electrostatic potential fitted atomic charges - Miquel Huix-Rotllant, Institut de Chimie Radicalaire | |
| 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 | |
| 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. | |
| 16:00 - 16:30 | Flash comm posters (Visioconférence) |
Wednesday, November 4, 2020
| Time | Event | (+) |
| 10:00 - 12:00 | Biology (Visioconférence) - Sophie Sacquin-Mora | (+) |
| 10:00 - 10:40 | › SIMULATION OF HEME PROTEINS WITH POLARIZABLE FORCE FIELD - Wu Xiaojing, Atmospheric Physics Laboratory, UCL London | |
| 10:40 - 11:00 | › How do protein conformations define the catch-bond behavior of a bacterial pili ? - Olivier Languin-Cattoën, Laboratoire de Biochimie Théorique | |
| 11:00 - 11:20 | › DNA Under Ionizing Radiation: The Peculiar Effect of Water - Abderrahmane SEMMEQ, Laboratoire de Physique et Chimie Théoriques | |
| 11:20 - 11:40 | › Tuning the properties of faujasite nanozeolites for optimal capture of O2/CO2 - Ayoub Daouli, Laboratoire de Physique et Chimie Théoriques | |
| 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 | |
| 14:00 - 16:00 | Theoretical chemistry, modeling and simulation (Visioconférence) - Céline Merlet | (+) |
| 14:00 - 14:20 | › Thermodynamic Origin of Dendrite Growth in Metal Anode Batteries - Arthur Hagopian, Institut Charles Gerhardt Montpellier | |
| 14:20 - 14:40 | › Order and disorder in KOH and KOD crystals - Erika Fallacara, Institut des NanoSciences de Paris | |
| 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 | |
| 15:00 - 15:20 | › Field-dependent ionic conductivities from molecular dynamics simulations - Dominika Lesnicki, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX | |
| 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 | |
| 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 |
Thursday, November 5, 2020
| Time | Event | (+) |
| 10:00 - 12:00 | Spectroscopies (Visioconférence) - Rodolphe Vuilleumier | (+) |
| 10:00 - 10:20 | › Raman spectroscopy for energy materials - Aurélie Falcone, Institut Charles Gerhardt Montpellier | |
| 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 | |
| 10:40 - 11:00 | › A combined ab initio and time-resolved laser-induced fluorescence study of uranium-ligand interactions - Hanna Oher, CEA-Saclay | |
| 11:00 - 11:20 | › Understanding the optical signatures of exotic benzoquinonemonoimine (BQI) π-zwitterions - Manon BOUSQUET, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation | |
| 11:20 - 11:40 | › Performance of DFT Functionals for Calculating Second-Order Nonlinear Optical Properties of Merocyanine Dyes - Laurie Lescos, Institut des Sciences Moléculaires | |
| 11:40 - 12:00 | › Unraveling the luminescent pathways of the nanoluciderase-furimamide complex - Juan SANZ GARCIA, Laboratoire Modélisation et Simulation Multi-Echelle | |
| 14:00 - 16:00 | Reactivity (Visioconférence) - Pascal Larregaray | (+) |
| 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 | |
| 14:20 - 14:40 | › Theoretical assessment of "fuzzy" chemical concepts: from chemical bond descriptors to reactivity - Radhika GUPTA, Ecole Polytechnique | |
| 14:40 - 15:00 | › Photo-isomerization of oligo(phenyl-acetylenes) in their first electronic excited states - Gabriel Breuil, Institut Charles Gerhardt Montpellier | |
| 15:00 - 15:20 | › Dihydropyrene photoisomerization mechanism revisited with spin-flip time-dependent density functional theory. - Elise Lognon, Laboratoire de Chimie et Physique Quantiques | |
| 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 | |
| 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 |
Friday, November 6, 2020
| Time | Event | (+) |
| 10:00 - 12:00 | Biology (Visioconférence) - Boris Le Guennic | (+) |
| 10:00 - 10:40 | › Coarse-grained modelling of transport through protein nanopores - Nathalie Basdevant, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement | |
| 10:40 - 11:00 | › Modeling protein-mediated transport in kidney cells: in silico pharmacology of Organic Anion Transporters - Angelika Janaszkiewicz, INSERM | |
| 11:00 - 11:20 | › Microscopic understanding of the nanoconfined environment within hybrid layered double hydroxides - Vishal Kumar Porwal, Laboratoire de Physique et Chimie Théoriques | |
| 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 | |
| 11:40 - 12:00 | › Molecular basis for thermophoresis in aqueous solutions - Alejandro DIAZ MARQUEZ, CNRS Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique | |
| 12:00 - 12:10 | Concluding remarks (Visioconférence) |
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