Séminaires – ThéoSim

For the first semester 2026, the group seminars will be held on Monday at 1:30pm

January 12: HDR Fabien Caillez (salle Magat) "Quelques apports de la simulation moléculaire pour l’étude de systèmes complexes : développements méthodologiques et applications"
January 13 at 10:00 am (Tuesday!): Elise Dumont from Institut de Chimie de Nice (salle Magat) "Dynamics of DNA (photo)lesions catched in silico: reaching the nucleosomal scale"
February 16: Justin Grill (salle Magat)
February 23 : Roberto Flores, invited researcher from Universidad de Guadalajara, Mexico (salle Magat) "Time dependent Fukui functions"
March 9: Ernesto Garcia-Alfonso from ISMO
March 23: Thomas Boukeke (salle Magat)
March 30: Naija Pison (salle Magat)
April 13: Emeline Boyer (salle Magat)

Second semester 2025, the group seminars will be held on Monday at 1:30pm

September 9: Roberta Leonetti (room 5, building 350)
October 23 (Thursday!): Andres Reyes from Universidad Nacional de Colombia (salle Magat) "Binding a positron to a neutral atomic and molecular dimers"
November 3: Mélody Aeck “Parametrization of flavins for the polarizable force field AMOEBA” and Rafael Porras “Multicomponent orbital optimization for positron-matter systems” (salle Magat)
November 17: Duc Le “Enhanced transparency clinical decision-making via interpretable AI model system”, Claudia Magi “Studies of Excited state dynamics with the exact factorization: electron-nuclear and photon-electron-nuclear formulations” and Mathéo Ségaud “Quantum description of molecules trapped in an optical cavity: numerical developments and illustrations” (salle 150 building 350)
December 1: Tommaso Nottoli from University of Pisa "A Novel Implementation of CASSCF for Excited States" (Zoom)
December 8: Zakarya Benayad (Max Planck Institute of Biophysics, Germany) "Learning Slow Modes from High-Dimensional Molecular Dynamics Trajectories" (salle 5 building 350)

First semester 2025, the group seminars will be held on Tuesdays at 1:30pm

January 14: Peter Schürger "On the connection between the Exact Factorization and the Born-Huang representation of the molecular wavefunction" (salle Magat)
January 28: Zakarya Benayad (doct. ENS PSL) "Computational study of the phosphoester bond formation using neural network potentials" (salle Magat)
March 18: Justin Grill
April 1: Aurélien de la Lande "The deMon2k implementation of multicomponent DFT for stationnary and dynamics simulations" (salle 150, 350)
April 15: Mariam Abuladze (Univ Georgia) "Geant4 simulations for monitoring and dose calculation in proton therapy"
April 29: Raphaël Vangheluwe
May 20: Mariana T. do Casal (KU Leuven, Belgium) “From excited-state rate constants to wavefunction descriptors: tools to predict photochemistry”
July 7: Bertrand Busson
July 11: Jessica Bowles "Raman spectra of silicic acids through classical polarisable molecular dynamics"

Second semester 2024

October 2: Brieuc Le Dé (doct. Sorbonne Univ.) “Managing Temperature in Open Quantum Systems : comparison HEOM/MPS” (salle Magat)
October 15: Frederic Tielens (Vrije Universiteit in Brussels) “Materials Modelling; A Selection of Studies” (salle Magat)
November 12: Emeline Boyer "Structure of flexible chiral molecules and unconventional solvents by vibrational circular dichroism spectroscopy" (salle Magat)
December 9: Dominik Domin "Pluton tutorial" (salle Magat)
December 18: Christmas Lunch

First semester 2024

2023

Special date: October 5 at 1:30 pm Dominik Domin "Pluton"
October 24: internal seminar
November 7: Eduarda Sangiogo-Gil
November 21: cancelled
November 30: Davide Avagliano (room 150, building 350) "DELFI: A computer oracle for recommending the best density functional for excited states calculations"
December 5: Raphaël Vangheluwe (salle Magat)
December 8 - 4 pm: Hadi Zadeh Haghighi (University of Calgary) (Zoom) "Quantum Machine Learning Approaches to Ground State and Excited States Calculations for Creation of Radical Pairs"
December 12: Audrey Pollien (Zoom)
December 19: Feven Korsaye defense