Programme

Semaine Jeu. 13 Ven. 14 Liste

	Jeu. 13	Ven. 14
09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00 18:00	Discours de bienvenue 9:30 - 9:40 (10min) Discours de bienvenue Communications orales 9:40 - 12:00 (2h20) Communications orales Rémi Maurice › New interpretation of the reduced density matrices - Thierry Deutsch 09:40-10:20 (40min) › Reference Energies for Cyclobutadiene: Automerization and Excited states - Enzo Monino 10:20-10:40 (20min) › Non-Adiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics - Isabella Merritt 10:40-11:00 (20min) › Poly-epoxy amine polymer surfaces: simulation of XPS spectra and insights in their metallization mechanisms - Fatah Chiter 11:00-11:20 (20min) › Computational characterization of the non-linear optical properties in solution and preliminary analysis in cluster of molecular photoswitches - Angela Dellai 11:20-11:40 (20min) › Understanding the Conformational Flexibilty of Large Aromatic Ligands of Organolanthanides - Valeriu Cemortan 11:40-12:00 (20min) Déjeuner 12:00 - 13:00 (1h) Déjeuner Posters 13:00 - 14:20 (1h20) Posters › 2D proton diffusion in model potentials and assessment of quantum MD methods - Niccolò Avallone 13:00-14:20 (1h20) › Ab initio investigation of the mechanical and electronic properties of bismuth vanadate BiVO4 - David Vincent 13:00-14:20 (1h20) › Ab initio screening of divalent cations embedded in chabazite for separation operations involving CH4, CO2, H2 and N2 - Jérôme Rey 13:00-14:20 (1h20) › Ab initio simulations of the hydration of organic compounds relevant to atmospheric aerosols - Rodolphe Pollet 13:00-14:20 (1h20) › Chemistry and thermodynamic properties of protactinium (V) in aqueous phase by ab initio calculation - Hanna Oher 13:00-14:20 (1h20) › Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands - Hans-Christian Weissker 13:00-14:20 (1h20) › DFT quantum chemical studies of luminescent copper(I) compounds - Raquel Utrera Melreo 13:00-14:20 (1h20) › DFT screening of monovalent and divalent cation embedded faujasite on the selective entrapment of NO and NO2 in the presence of H2O - Ioannis Karamanis 13:00-14:20 (1h20) › Electronic structures and bonding properties of organometallic palladium nanoclusters - Jianyu Wei 13:00-14:20 (1h20) › Frequency dependent conductivity and electrical current fluctuations of confined electrolytes. - Minh-Thê Hoang Ngoc 13:00-14:20 (1h20) › Hylight, a new open-source tool for the luminescence simulation of inorganic materials. - Théo Cavignac 13:00-14:20 (1h20) › Interpretation of NMR spectra of aqueous systems in porous carbons using lattice simulations - Céline Merlet 13:00-14:20 (1h20) › Modelling Absorption Spectra of Furimamide - Nanoluciferase System - Houda Moumene 13:00-14:20 (1h20) › Modelling bound and unbound RNA structures using molecular dynamics simulations to unravel the relationship between structure, flexibility and chemical reactivity - Elisa Frezza 13:00-14:20 (1h20) › Molecular dynamics simulations unravelling the influence of light-activated drugs on a membrane cell model - Anastasiia Delova 13:00-14:20 (1h20) › Organolanthanide complexes: ab initio study of electronic structures and rationalization of magnetic properties - Léo La Droitte 13:00-14:20 (1h20) › Quantum Chemistry study of chromophores for OLED applications - Maxime Hodée 13:00-14:20 (1h20) › Study of the bending relaxation of water by collision with Ar using the Rigid Bender Close Coupling treatment - Ricardo Manuel Garcia Vázquez 13:00-14:20 (1h20) › Toward a molecular picture of thermal denaturation of RNA duplexes. - Aimeric Dabin 13:00-14:20 (1h20) › Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001) - Auguste Tetenoire 13:00-14:20 (1h20) › [PdHCu11{S2P(OiPr)2}6(C≡CPh)4] a hydride-containing 2-electron superatom as electrocatalyst for hydrogen production - Hao Liang 13:00-14:20 (1h20) Communications orales 14:20 - 16:20 (2h) Communications orales Pascal Larregaray › Atomic scale simulation of intricate aluminosilicate catalysts: structural and mechanistic sources of complexity - Céline Chizallet 14:20-15:00 (40min) › Isomerization and cracking of alkenes catalyzed by zeolites: from ab initio molecular dynamics to machine learning perturbation theory - Jérôme Rey 15:00-15:20 (20min) › Why silver zeolites are efficient for radioiodine capture ? A mechanistic description by ab initio molecular dynamics - Michael Badawi 15:20-15:40 (20min) › Critical Comparison of Molecular Dynamics Simulations of Amorphous Metal–Organic Frameworks - Nicolas Castel 15:40-16:00 (20min) › Trapping properties of iodine in actinide oxides: a DFT+U study - Mathieu Gascoin 16:00-16:20 (20min) Pause café 16:20 - 16:40 (20min) Pause café Communications orales 16:40 - 18:00 (1h20) Communications orales Rodolphe Pollet › Computation of Vibrational Circular Dichroism in the Periodic Gauge - Sascha Jähnigen 16:40-17:00 (20min) › A selected configuration interaction study of ground- and excited-state dipole moments and oscillator strengths - Yann Damour 17:00-17:20 (20min) › Theoretical study of the vibrational energy redistribution in CO and CO:N2 aggregates - Samuel Del Fré 17:20-17:40 (20min) › Ultrafast calculation of solvation in supercritical CO2 with classical DFT - Antoine Carof 17:40-18:00 (20min)	Communications orales 9:00 - 10:40 (1h40) Communications orales Elisa Frezza › Simulating the birth of a cellular organelle: molecular mechanism of lipid droplet budding - Luca Monticelli 09:00-09:40 (40min) › In vivo stability of 211At-radiopharmaceuticals: on the impact of halogen bond formation - Thibault Yssartier 09:40-10:00 (20min) › Molecular Simulation of CH4 Adsorption in Kerogen: Effects of Maturity and Poromechanics - Kévin Potier 10:00-10:20 (20min) › Molecular dynamics investigation of non-Fickian effects on desorption from source rocks' organic matter - Amael Obliger 10:20-10:40 (20min) Pause café 10:40 - 11:00 (20min) Pause café Communications orales 11:00 - 12:40 (1h40) Communications orales Hans-Christian Weissker › A density-based basis set correction for wave function methods: overview of recent developments and results - Emmanuel Giner 11:00-11:20 (20min) › Coupling of quantum chemical models and high performance algorithms for the global exploration of the energy landscape of atomic and molecular systems - Valentin Milia 11:20-11:40 (20min) › BSE/GW excited state surfaces: tackling the DMABN twist challenge - Iryna Knysh 11:40-12:00 (20min) › Reducing computational cost of geminal methods for strongly-correlated electrons - Patrick Cassam-Chenaï 12:00-12:20 (20min) › Artificial Neural Networks as Exchange and Correlations functionals for Transition Metal Complexes - Joao Paulo Almeida De Mendonca 12:20-12:40 (20min) Déjeuner 12:40 - 14:00 (1h20) Déjeuner Communications orales 14:00 - 16:00 (2h) Communications orales Raquel Utrera Melero › Halide perovskites beyond methylammonium lead iodide - Mikaël Kepenekian 14:00-14:40 (40min) › Photochrom grafted gold nanoparticle for solar energy harvest and storage - Corentin Poidevin 14:40-15:00 (20min) › Impact of the electric field on magnetic parameters: disruptive Dzyaloshinskii-Moriya interaction - Barthélémy Pradines 15:00-15:20 (20min) › Unravelling the Spin-Phonon Relaxation Mechanism in a series of Co(II) and Dy(III) Single-Molecule Magnets - Sourav Mondal 15:20-15:40 (20min) › Rigorous Extraction of Magnetic Exchange Couplings in Compounds with Several Magnetic Centres: the Recomposition Method - Grégoire David 15:40-16:00 (20min)

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