JTMS 2023 : Journées "Théorie, Modélisation et Simulation"

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)

Programme