JTMS 2022 : Journées "Théorie, Modélisation et Simulation"

›9:00 (1h40)

Talks
Elisa Frezza

9:00 - 10:40 (1h40)

Talks

Elisa Frezza

› Simulating the birth of a cellular organelle: molecular mechanism of lipid droplet budding - Luca Monticelli 09:00-09:40 (40min)

› In vivo stability of 211At-radiopharmaceuticals: on the impact of halogen bond formation - Thibault Yssartier 09:40-10:00 (20min)

› Molecular Simulation of CH4 Adsorption in Kerogen: Effects of Maturity and Poromechanics - Kévin Potier 10:00-10:20 (20min)

› Molecular dynamics investigation of non-Fickian effects on desorption from source rocks' organic matter - Amael Obliger 10:20-10:40 (20min)

›10:40 (20min)

Coffee break

10:40 - 11:00 (20min)

Coffee break

›11:00 (1h40)

Talks
Hans-Christian Weissker

11:00 - 12:40 (1h40)

Talks

Hans-Christian Weissker

› A density-based basis set correction for wave function methods: overview of recent developments and results - Emmanuel Giner 11:00-11:20 (20min)

› Coupling of quantum chemical models and high performance algorithms for the global exploration of the energy landscape of atomic and molecular systems - Valentin Milia 11:20-11:40 (20min)

› BSE/GW excited state surfaces: tackling the DMABN twist challenge - Iryna Knysh 11:40-12:00 (20min)

› Reducing computational cost of geminal methods for strongly-correlated electrons - Patrick Cassam-Chenaï 12:00-12:20 (20min)

› Artificial Neural Networks as Exchange and Correlations functionals for Transition Metal Complexes - Joao Paulo Almeida De Mendonca 12:20-12:40 (20min)

›12:40 (1h20)

Lunch

12:40 - 14:00 (1h20)

Lunch

›14:00 (2h)

Talks
Raquel Utrera Melero

14:00 - 16:00 (2h)

Talks

Raquel Utrera Melero

› Halide perovskites beyond methylammonium lead iodide - Mikaël Kepenekian 14:00-14:40 (40min)

› Photochrom grafted gold nanoparticle for solar energy harvest and storage - Corentin Poidevin 14:40-15:00 (20min)

› Impact of the electric field on magnetic parameters: disruptive Dzyaloshinskii-Moriya interaction - Barthélémy Pradines 15:00-15:20 (20min)

› Unravelling the Spin-Phonon Relaxation Mechanism in a series of Co(II) and Dy(III) Single-Molecule Magnets - Sourav Mondal 15:20-15:40 (20min)

› Rigorous Extraction of Magnetic Exchange Couplings in Compounds with Several Magnetic Centres: the Recomposition Method - Grégoire David 15:40-16:00 (20min)