Mini-symposium des doctorants et postdoctorants de l'équipe PCMT

Planning du mini-symposium PCMT, 2 mars 2026

Salle 002 et Zoom

Chair: Samuel Del Fré

13:30-14:00 (25+5) : Julien Margate : "Spectroscopic Identification of Uranyl Peroxo-Carbonates by Raman, FTIR and DFT"

14:00-14:20 (15+5) : Madhumita Chakraborty : "Studying the OH initiated oxidation mechanism of Clomazone Using Computational Chemistry Tools"

14:20-14:30 (7+3) : Fernando Mata Rabadan : "Theoretical approaches for the simulation of electronic resonances in molecular systems for heavy elements"

14:30-14:40 (7+3) : Yaideny Rodriguez Linares : "Theoretical study of molecule-surface interactions for atmospheric interest systems: combining ab initio molecular dynamics and machine learning-based potential energy surfaces."

14:40-14:50 (7+3) : Polycarpes Tchagwag Fogang (Visio) : "Calculation of thermokinetic data in aqueous phase for Cs and Sr compounds likely to reach the sump (CsHMoO₄, Cs₂MoO₄, CsOH, CsI, SrMoO₄, SrH₂O₂, & SrI₂)"

14:50 - 15:00 (7+3) : Elizaveta Gigiadze : "Theoretical determination of the surface tension of Organosulfates solutions"

15:00-15:30: Coffee break

Chair: Julien Margate

15:30-15:50 (15+5): Maxime Le : "Reduced scaling relativistic Coupled Cluster for electric response properties: polarizabilities and first hyperpolarizabilities of group 14 sulfides"

15:50-16:20 (25+5): Gilberto Alou : "From Ab Initio Molecular Dynamics to Machine Learning Potential Energy Surface-Based Simulations: NO Oxidation on Oxygen-Functionalized Graphite"

16:20-16:50 (35+5) : Samuel Del Fré : "A data-driven approach to constructing interatomic potentials for gas-surface interactions using deep learning, combining dimensionality reduction, controlled sampling, and active learning: the case of NO on graphite"