JTMS 2022 : Journées "Théorie, Modélisation et Simulation"

›9:30 (10min)

Welcome speech

9:30 - 9:40 (10min)

Welcome speech

›9:40 (2h20)

Talks
Rémi Maurice

9:40 - 12:00 (2h20)

Talks

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)

›12:00 (1h)

Lunch

12:00 - 13:00 (1h)

Lunch

›13:00 (1h20)

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)

›14:20 (2h)

Talks
Pascal Larregaray

14:20 - 16:20 (2h)

Talks

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)

›16:20 (20min)

Coffee break

16:20 - 16:40 (20min)

Coffee break

›16:40 (1h20)

Talks
Rodolphe Pollet

16:40 - 18:00 (1h20)

Talks

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)