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