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