JTMS 2025 : Journées "Théorie, Modélisation et Simulation"

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

https://jtms2025.sciencesconf.org/data/program/666199.pdf

10:00 - 10:20 (20min)

Radhika GUPTA - Electronic Structure of NHC-Silylium Frustrated Radical Pair

https://jtms2025.sciencesconf.org/data/program/657214.pdf

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

https://jtms2025.sciencesconf.org/data/program/_669743.pdf

11:10 - 11:30 (20min)

Thomas BOUKEKE-LESPLULIER - Exploring the mechanisms of damage of biomolecules upon ionising irradiation with numerical simulations

https://jtms2025.sciencesconf.org/data/program/670084.pdf

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

https://jtms2025.sciencesconf.org/data/program/670093.pdf

11:50 - 12:10 (20min)

Matteo Fornasarig - Investigation of Organic Radicals Electronic Structure: A Multi-Methodological Study

https://jtms2025.sciencesconf.org/data/program/669793.pdf

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

https://jtms2025.sciencesconf.org/data/program/abstract_Aurelie_Champagne.pdf

14:20 - 14:40 (20min)

JESWIN JIJI - Microscopic Modeling of Silicate Speciation Using Reactive Monte Carlo Simulations

https://jtms2025.sciencesconf.org/data/program/670058.pdf

14:40 - 15:00 (20min)

Laetitia Kantin - ML/MM-MD Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis

https://jtms2025.sciencesconf.org/data/program/666726.pdf

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

https://jtms2025.sciencesconf.org/data/program/669510.pdf

15:50 - 16:10 (20min)

Guillaume Thiam - Relativistic polaritonic chemistry : a wave-function based ab initio perspective

https://jtms2025.sciencesconf.org/data/program/669750.pdf

16:10 - 16:30 (20min)

Alia Benmoussa - Towards high-throughput screening of 2D materials for high-power batteries

https://jtms2025.sciencesconf.org/data/program/669852.pdf

16:30 - 16:50 (20min)

Alessandro Nicola Nardi - Ultrafast probing of isotope-induced explicit symmetry breaking in ethylene

https://jtms2025.sciencesconf.org/data/program/669370.pdf

16:50 - 17:00 (10min)

Concluding words

Planning