09:00
10:00
11:00
12:00
13:00
14:00
15:00
16:00
17:00
18:00
19:00
10:00 - 10:30 (30min)
Welcome and coffee
Welcome and coffee
10:30 - 11:10 (40min)
Pauline Colinet - FMM methods for speeding up the evaluation of Coulombic interactions in QM/MM type calculations
https://jtms2025.sciencesconf.org/data/program/abstract_Pauline_Colinet.pdf 11:10 - 11:30 (20min)
Josep Alberola Boloix - Accelerating electronic resonance characterization through Gaussian Process Regression
11:30 - 11:50 (20min)
Raphaël Vangheluwe - Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization
11:50 - 12:10 (20min)
Roberto Tabacco - Atomistic understanding of melting mechanisms in core-shell nanoparticles
12:10 - 13:40 (1h30)
Lunch
13:40 - 14:20 (40min)
Matthieu Saubanère - Quantum Subspace Methods for Electronic Structure Calculations
14:20 - 14:40 (20min)
Jeremy Morere - Catalan numbers, Dyck language, and second quantization: An algorithm-oriented representation of second quantization chains
14:40 - 15:00 (20min)
Bastien Courbière - Chemical reactivity from a combined Conceptual DFT and ELF topology approach
15:00 - 15:30 (30min)
Coffee break
15:30 - 15:50 (20min)
Raphaël Rullan - Comparing non-periodic and periodic TD-DFT calculations for inorganic minerals
15:50 - 16:10 (20min)
Pierre Rouanet - Design of Astatine(I) chelates for applications in targeted alpha therapy
16:10 - 16:30 (20min)
Mathieu Gascoin - Modeling chiroptical phenomena in lanthanide complexes: from Circularly Polarized Luminescence to Magneto-Chiral Dichroism
16:30 - 17:30 (1h)
Table ronde - Discussion sur les concours et recrutements
17:30 - 19:30 (2h)
Poster and Refreshment
9:00 - 9:40 (40min)
Romain Vermorel - Separation of gas through nanoporous graphenes: insights from molecular simulations
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 - 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 - 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 - 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 - 17:00 (10min)
Concluding words
Concluding words
