09:00
10:00
11:00
12:00
13:00
14:00
15:00
16:00
17:00
9:00 - 9:40 (40min)
Romain Vermorel - Separation of gas through nanoporous graphenes: insights from molecular simulations
https://jtms2025.sciencesconf.org/data/program/abstract_Romain_Vermorel.pdf 9:40 - 10:00 (20min)
Alicia DA PIEDADE VIEIRA - Development of a hybrid All-Atom/Coarse-Grained force field to study biliverdin conformational changes within bacteriophytochromes
10:00 - 10:20 (20min)
Radhika GUPTA - Electronic Structure of NHC-Silylium Frustrated Radical Pair
›10:20 (30min)
10:20 - 10:50 (30min)
Coffee break
10:50 - 11:10 (20min)
Hari Haran Sudhakar - Development and implementation of hybrid atomistic / coarse grained modelling applied to interfaces
11:10 - 11:30 (20min)
Thomas BOUKEKE-LESPLULIER - Exploring the mechanisms of damage of biomolecules upon ionising irradiation with numerical simulations
11:30 - 11:50 (20min)
Emeline SOLA - Hydroxyl groups and undercoordinated aluminium sites at the external surface of ferrierite zeolite investigated by DFT and ML approaches
11:50 - 12:10 (20min)
Matteo Fornasarig - Investigation of Organic Radicals Electronic Structure: A Multi-Methodological Study
›12:10 (1h30)
12:10 - 13:40 (1h30)
Lunch
13:40 - 14:20 (40min)
Aurélie Champagne - Predicting crystal structures and ionic conductivity in solid-state electrolytes using Machine Learning Interatomic Potentials
14:20 - 14:40 (20min)
JESWIN JIJI - Microscopic Modeling of Silicate Speciation Using Reactive Monte Carlo Simulations
14:40 - 15:00 (20min)
Laetitia Kantin - ML/MM-MD Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis
›15:00 (30min)
15:00 - 15:30 (30min)
Coffee break
15:30 - 15:50 (20min)
Emeline Boyer - Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties
15:50 - 16:10 (20min)
Guillaume Thiam - Relativistic polaritonic chemistry : a wave-function based ab initio perspective
16:10 - 16:30 (20min)
Alia Benmoussa - Towards high-throughput screening of 2D materials for high-power batteries
16:30 - 16:50 (20min)
Alessandro Nicola Nardi - Ultrafast probing of isotope-induced explicit symmetry breaking in ethylene
›16:50 (10min)
16:50 - 17:00 (10min)
Concluding words
Concluding words
