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9:30 - 9:40 (10min)
Discours de bienvenue
9:40 - 12:00 (2h20)
Communications orales
Claire Lemarchand
› Nanoparticles growth mechanisms, morphology and electronic properties
- Magali Benoit
09:40-10:20 (40min)
› Mesoscopic simulations of coatings using the electrophoretic process in aqueous suspensions
- Mélina NOBLESSE
10:20-10:40 (20min)
› Molecular simulations study of the adsorption dynamics of ions on carbon electrodes
- Nicolas Gaudy
10:40-11:00 (20min)
› Dynamics of hydrogen adsorption and dissociation on nitrogen covered tungsten surface
- Norhan Omar
11:20-11:40 (20min)
› Theory of Spin Crossover Molecules on Metal Surfaces : the effect of Ligand doping
- Rémi Pasquier
11:20-11:40 (20min)
› A system-bath model to investigate the interaction of a molecule with its environment
- Loïse Attal
11:40-12:00 (20min)
12:00 - 13:00 (1h)
Déjeuner
13:00 - 14:00 (1h)
Posters
› 25Mg and 67Zn NMR study of MgxZn(1-x)O solid solutions: observing correlated disorder
- Aël Cador
13:00-14:00 (1h)
› A comparison of the shock properties of three polymer melts : a molecular dynamics study
- Claire Lemarchand
13:00-14:00 (1h)
› Computation of exchange couplings in photogenerated excited states in DFT-KS
- Grégoire David
13:00-14:00 (1h)
› Computational Analysis of Structural Changes in Photoswitchable Systems using Molecular Simulations
- Orlando Villegas
13:00-14:00 (1h)
› Computing RedOx Properties in Solution
- Maxime Labat
13:00-14:00 (1h)
› DFT calculation for heteroleptic silver-rich 8-electron superatoms
- Hao Liang
13:00-14:00 (1h)
› Dynamique de l'interaction de l'hydrogène sur les surfaces tungstène
- Laura Viaud
13:00-14:00 (1h)
› Effect of inorganic ligands on Pa5+ and PaO3+ relative stabilities: A computational study
- Tamara Shaaban
13:00-14:00 (1h)
› Energy Redistribution upon Hydrogen Atom Scattering off Hydrogen-Covered W(100) Surfaces
- Raidel Martin Barrios
13:00-14:00 (1h)
› ESIPT-capable zinc(II) complexes with 1-hydroxy-1H-imidazole-based ligands: molecular design and anomalous anti-Kasha emission
- Nikita A. Shekhovtsov
13:00-14:00 (1h)
› Exact Excited-State Functionals of the Asymmetric Hubbard Dimer
- Sara Giarrusso
13:00-14:00 (1h)
› Exploring Surface Terminations and Reactivity in Epitaxially Grown Maghemite on Pt Substrates through First Principles
- Amit Sahu
13:00-14:00 (1h)
› How the pH of aqueous droplets and its size dependence are controlled by the air-water interface acidity
- Miguel de la Puente
13:00-14:00 (1h)
› Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy
- Emeline Boyer
13:00-14:00 (1h)
› Investigation of a germanium induced √109 x √109 reconstruction on Ag(111): germanene or not germanene ?
- Marie-Christine Hanf
13:00-14:00 (1h)
› Modeling of bimetallic nanoparticles synthesized through radiolysis with theoretical chemistry and automated learning.
- Raphaël Vangheluwe
13:00-14:00 (1h)
› Molecular insight into the photonastic phenomenon: study of the coupling between the photochemical reaction and the intramolecular relaxation of the polymer
- Marta Serrano Martínez
13:00-14:00 (1h)
› Optimized excitonic transport mediated by local energy defects: survival of optimization laws in the presence of dephasing
- Lucie Pepe
13:00-14:00 (1h)
› Physical properties of 2D multilayered perovskites and 2D/3D bilayers
- Claudine Katan
13:00-14:00 (1h)
› Quantum embedding strategy for describing multiple electronic states
- Filip Cernatic
13:00-14:00 (1h)
› Recent developments in molecular excited-state dynamics with the exact factorization
- Eduarda Sangiogo Gil
13:00-14:00 (1h)
› Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory study
- Qinfang Wang
13:00-14:00 (1h)
› Some thoughts on the quantum mechanical definition of the Mean Square Displacement
- Roberto Marquardt
13:00-14:00 (1h)
› Spectroscopic properties in Vibrational Strong Coupling in Disordered matter from Path - Integral simulations
- Jaime De la Fuente Diez
13:00-14:00 (1h)
› State-specific coupled-cluster methods for excited states
- Yann Damour
13:00-14:00 (1h)
› Supramolecular auto-assembly of small peptides. Studies by molecular dynamics.
- Tetiana Dorosh
13:00-14:00 (1h)
› UNDERSTANDING THE MANY-BODY ELECTRONIC STRUCTURE THE NITROGEN-VACANCY CENTER IN DIAMOND
- Alan Custodio dos Reis Souza
13:00-14:00 (1h)
› UV-spectrum and photo-decomposition of peroxynitrous acid in the troposphere
- Wiem Chebbi
13:00-14:00 (1h)
14:00 - 16:20 (2h20)
Communications orales
Benjamin Lasorne
› Theories and simulations of ultrafast processes in molecules
- Federica Agostini
14:00-14:40 (40min)
› Non-adiabatic dynamics with trajectory surface hopping: benchmarking electronic structure methods on azomethane photoisomerization
- Thomas Papineau
14:40-15:00 (20min)
› Dissociation and isomerization upon ionisation of ethylene: a non-adiabatic dynamics perspective
- Lina Fransen
15:00-15:20 (20min)
› An exact factorization perspective on dynamics around conical intersections: On the nature of topological and geometric phases in molecules
- Lea Ibele
15:20-15:40 (20min)
› Quantum Dynamics around PPE's conical intersections for spectroscopic and real-time studies
- Joachim Galiana
15:40-16:00 (20min)
› Deciphering the Secrets of Madder Molecules through Computational Chemistry
- Linh Tran
16:00-16:20 (20min)
16:20 - 16:40 (20min)
Pause café
16:40 - 18:00 (1h20)
Communications orales
Pascal Larregaray
› Simulation of the equilibrium and the transport of ions at the liquid-liquid interface
- Lara Ziberna
16:40-17:00 (20min)
› Molecular prediction of lanthanide cation transfer for liquid-liquid extraction
- Erwann Guillam
17:00-17:20 (20min)
› Aggregation Phenomenon and Effects of Trapped Compounds in Complex Mixture by Molecular Dynamics Simulations.
- Luis Acevedo Fernandez
17:20-17:40 (20min)
› Mechanism of excess proton transport in water revealed by neural network-based path integral molecular dynamics simulations
- Axel Gomez
17:40-18:00 (20min)
9:00 - 10:40 (1h40)
Communications orales
Marc Baaden
› Exploring protein-protein interaction networks in 3D under the lens of coevolution
- Raphaël Guerois
09:00-09:40 (40min)
› Agnostic exploration of a new pathway for prebiotic glycine synthesis by ab initio and machine learning molecular dynamic
- Léon Huet
09:40-10:00 (20min)
› Free-energy Landscapes of an Intrinsically Disordered Protein: alpha-synuclein
- Patrick Senet
10:00-10:20 (20min)
› A New Neural Network Interatomic Potential for the Simulation of the Thermal and Mechanical Properties of Silica Zeolites
- Luca Brugnoli
10:20-10:40 (20min)
10:40 - 11:00 (20min)
Pause café
11:00 - 12:40 (1h40)
Communications orales
Rémi Maurice
› Study of photophysical properties of azaBODIPY compounds through vibronic calculations
- Ludmilla Verrieux
11:00-11:20 (20min)
› Spin–vibronic mechanism at work in a luminescent square-planar cyclometalated tridentate Pt(II) complex: absorption and ultrafast photophysics
- Souvik Mandal
11:20-11:40 (20min)
› Joint Experimental and Theoretical investigation of excited state vibrational coherences in Mn Single Molecule Magnets
- Julien Eng
11:40-12:00 (20min)
› Modifications of Tanabe-Sugano d6 diagram induced by radical ligand field: ab initio inspection of a Fe(II)-verdazyl molecular complex
- Pablo Roseiro
12:00-12:20 (20min)
› Reference Energies for Valence Ionizations and Satellite Transitions
- Antoine Marie
12:20-12:40 (20min)
12:40 - 14:00 (1h20)
Déjeuner
14:00 - 16:00 (2h)
Communications orales
Bruno Senjean
› The QuantNBody package : a numerical platform for methodology development in quantum chemistry
- Saad Yalouz
14:00-14:40 (40min)
› Divide and Conquer embedding approach for electronic structure calculation.
- Quentin Marecat
14:40-15:00 (20min)
› A new variational density matrix formalism for correlated systems
- Matthieu Vladaj
15:00-15:20 (20min)
› One dimensional model for relativistic quantum chemistry
- Timothee Audinet
15:20-15:40 (20min)
› DFTB molecular dynamics for a quantitatively accurate description of the experimental absorption bands of solvated organic switches.
- Benjamin Ludwig
15:40-16:00 (20min)
