JTMS 2020 : Journées "Théorie, Modélisation et Simulation"

Lun. 02

Mar. 03

Mer. 04

Jeu. 05

Ven. 06

10:00

11:00

12:00

13:00

14:00

15:00

16:00

Introduction

13:50 - 14:00 (10min)

Introduction

Visioconférence

Méthodes

14:00 - 16:00 (2h)

Méthodes

Visioconférence

Emmanuel Fromager

› 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)

Flash comm posters

16:00 - 16:30 (30min)

Flash comm posters

Visioconférence

Interfaces

10:00 - 12:00 (2h)

Interfaces

Visioconférence

François-Xavier Coudert

› 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)

Méthodes

14:00 - 16:00 (2h)

Méthodes

Visioconférence

Paul Fleurat-Lessard

› 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)

Flash comm posters

16:00 - 16:30 (30min)

Flash comm posters

Visioconférence

Biologie

10:00 - 12:00 (2h)

Biologie

Visioconférence

Sophie Sacquin-Mora

› 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)

Chimie théorique, modélisation et simulation

14:00 - 16:00 (2h)

Chimie théorique, modélisation et simulation

Visioconférence

Céline Merlet

› 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)

Spectroscopies

10:00 - 12:00 (2h)

Spectroscopies

Visioconférence

Rodolphe Vuilleumier

› 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)

Réactivité

14:00 - 16:00 (2h)

Réactivité

Visioconférence

Pascal Larregaray

› 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)

Biologie

10:00 - 12:00 (2h)

Biologie

Visioconférence

Boris Le Guennic

› 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)

Concluding remarks

12:00 - 12:10 (10min)

Concluding remarks

Visioconférence