Planning
Tuesday, November 4, 2025
| Time |
Event |
(+)
|
|
10:00 - 10:30
|
Welcome and coffee - Welcome and coffee |
|
|
10:30 - 11:10
|
Pauline Colinet - FMM methods for speeding up the evaluation of Coulombic interactions in QM/MM type calculations |
|
|
11:10 - 11:30
|
Josep Alberola Boloix - Accelerating electronic resonance characterization through Gaussian Process Regression |
|
|
11:30 - 11:50
|
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
|
Roberto Tabacco - Atomistic understanding of melting mechanisms in core-shell nanoparticles |
|
|
12:10 - 13:40
|
Lunch |
|
|
13:40 - 14:20
|
Matthieu Saubanère - Quantum Subspace Methods for Electronic Structure Calculations |
|
|
14:20 - 14:40
|
Jeremy Morere - Catalan numbers, Dyck language, and second quantization: An algorithm-oriented representation of second quantization chains |
|
|
14:40 - 15:00
|
Bastien Courbière - Chemical reactivity from a combined Conceptual DFT and ELF topology approach |
|
|
15:00 - 15:30
|
Coffee break |
|
|
15:30 - 15:50
|
Raphaël Rullan - Comparing non-periodic and periodic TD-DFT calculations for inorganic minerals |
|
|
15:50 - 16:10
|
Pierre Rouanet - Design of Astatine(I) chelates for applications in targeted alpha therapy |
|
|
16:10 - 16:30
|
Mathieu Gascoin - Modeling chiroptical phenomena in lanthanide complexes: from Circularly Polarized Luminescence to Magneto-Chiral Dichroism |
|
|
16:30 - 17:30
|
Table ronde - Discussion sur les concours et recrutements |
|
|
17:30 - 19:30
|
Poster and Refreshment |
|
Wednesday, November 5, 2025
| Time |
Event |
(+)
|
|
09:00 - 09:40
|
Romain Vermorel - Separation of gas through nanoporous graphenes: insights from molecular simulations |
|
|
09:40 - 10:00
|
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
|
Radhika GUPTA - Electronic Structure of NHC-Silylium Frustrated Radical Pair |
|
|
10:20 - 10:50
|
Coffee break |
|
|
10:50 - 11:10
|
Hari Haran Sudhakar - Development and implementation of hybrid atomistic / coarse grained modelling applied to interfaces |
|
|
11:10 - 11:30
|
Thomas BOUKEKE-LESPLULIER - Exploring the mechanisms of damage of biomolecules upon ionising irradiation with numerical simulations |
|
|
11:30 - 11:50
|
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
|
Matteo Fornasarig - Investigation of Organic Radicals Electronic Structure: A Multi-Methodological Study |
|
|
12:10 - 13:40
|
Lunch |
|
|
13:40 - 14:20
|
Aurélie Champagne - Predicting crystal structures and ionic conductivity in solid-state electrolytes using Machine Learning Interatomic Potentials |
|
|
14:20 - 14:40
|
JESWIN JIJI - Microscopic Modeling of Silicate Speciation Using Reactive Monte Carlo Simulations |
|
|
14:40 - 15:00
|
Laetitia Kantin - ML/MM-MD Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis |
|
|
15:00 - 15:30
|
Coffee break |
|
|
15:30 - 15:50
|
Emeline Boyer - Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties |
|
|
15:50 - 16:10
|
Guillaume Thiam - Relativistic polaritonic chemistry : a wave-function based ab initio perspective |
|
|
16:10 - 16:30
|
Alia Benmoussa - Towards high-throughput screening of 2D materials for high-power batteries |
|
|
16:30 - 16:50
|
Alessandro Nicola Nardi - Ultrafast probing of isotope-induced explicit symmetry breaking in ethylene |
|
|
16:50 - 17:00
|
Concluding words - Concluding words |
|
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