Embedded Files
Invited Seminars
6. Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) Bordeaux, France, October 14, 2025
”Modeling physico-chemical properties: choosing the appropriated tool according to the scale”
5. Laboratoire de Physique de l’école Normale Supérieure (LPENS-micromega) Paris, France, November 21, 2024
”Simulation of the photoinduced reaction of CO oxidation on Ru(0001)”
4. Laboratoire de Chimie et Biochimie Computationnelles (LCBC-EPFL) Lausanne, Switzerland, October 22, 2024
”Modeling reactivity of molecules on metal surfaces”
3. Laboratoire de physique des Atomes, Lasers et Molécules (PhLAM) Lille, France, July 4, 2024
”Toward large computational cell: application of DFTB parametrized method for molecules on metal surfaces”
2. Institut Charles Gerhardt (ICGM) Montpellier, France, 8 March 8, 2024
”Modeling reactivity of molecules on metal surfaces”
1. Institut des Sciences Moleculaire (ISM) Bordeaux, France, December 1, 2023
”Dynamics of the Photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages” and ”Spectroscopic and computational investigation of the grafting of calix[4]arenes on gold nanorods”
Oral Presentations
1. MLIP School and Workshop: the GAP, (M/GR)ACE Family Warwick Coventry, UK, 07-10 September, 2026
”Molecular Dynamics Simulation of the Passivation Process of HydroxylatedTin Oxide for Solar Cell Devices”
2. FOC4 Cs Prague, Czech Republic, 03-04 September 2026
”Representing the chemical space: the variety of perceptions in science.”
3. SCS Fall 2026 Bern, Suisse, 27-28 August 2026
”Molecular Dynamics Simulation of the Passivation Process of Hydroxylated Tin Oxide for Solar Cell Devices”
4. Themosia2026 (RCTF) Nantes, France, 06-10 July 2026
”Long-Time Scale Molecular Dynamics of Large-Scale Simulations Enhanced by Machine Learning of Hydroxylated Tin Oxide with Additives for Solar Cell Devices”
5. PCCP Workshop2026 Bordeaux, France, 25-26 June 2026
”Molecular Dynamics Simulation of the Passivation Process of Hydroxylated Tin Oxide for Solar Cell Devices”
6. SCF2026 Bordeaux, France, 22-24 June 2026
”Long-Time Scale Molecular Dynamics of Large-Scale Simulations Enhanced by Machine Learning of Hydroxylated Tin Oxide with Additives for Solar Cell Devices”
7. ThéMoSiA: ”Newcomer webinar” webinar 14 January 2026
”Modeling physico-chemical properties: choosing the appropriated tool according to the scale”
8. ThéMoSiA: Prospect “Means of calculation” Marseille, France, 20-21 Nov. 2025
”Hardware and research options”
9. SusML 2025 Dresden, Germany, 29 Sept. - 1 Oct., 2025
”Long-Time Scale Molecular Dynamics of Large-Scale Simulations Enhanced by Machine Learning of Hydroxylated Tin Oxide with Additives for Solar Cell Devices”
10. Rencontre Division Chimie-Physique 2025 Aussois, France, September 15-17, 2025
”Multipodal Au–C grafting of calix[4]arene molecules on gold nanorods”
11. Gold 2025 Donostia San-Sebastian, Spain, May 14, 2025
”Multipodal Au–C grafting of calix[4]arene molecules on gold nanorods”
12. ThéMoSiA’s west branch scientific Rennes, France, December 2, 2024
”Modeling reactivity of molecules on metal surfaces”
13. International Conference on Theoretical Aspects of Catalysis (ICTAC) Sevilla, Spain, September 2-6, 2024
”Simulation of photoinduced reaction of CO oxidation on Ru(0001) ”
14. GDR Or-Nano/ Plasmonique active Strasbourg, France, October 25-27, 2023
”Spectroscopic and computational investigation of the grafting of calix[4]arenes on gold nanorods”
15. Rencontre des Chimistes Théoriciens Francophones (RCTF) Bordeaux, France, June 27 to July 1, of 2022
”Réactions photo-induites d’oxydation et de désorption de CO sur une surface de Ru(0001)”
16. PCCP Workshop Bordeaux, France, June 2022
”CO oxidation on Ru(0001): unraveling the changes in molecular orbitals”
17. American Physical Society’s March Meeting Online conference, March 15–19, 2021
”Photo-induced oxidation and desorption of CO on Ru(0001)”
18. PhD student seminar series Donostia, Spain, January 22, 2020
”Study of the coadsorption of (O,CO) on Ru(0001)”
19. PCCP Workshop Bordeaux, France, June 2018
”Classical trajectory study of CH4 scattering and sticking on Ir(111): Effect of the angle of incidence”
Posters
Artworks for presentations (AI generated)
Molecular Dynamics Simulation of the Passivation Process of Hydroxylated Tin Oxide for Solar Cell Devices
Microkinetic reactor: Bridging Quantum Chemistry with Thermostatistic world
Simulation of the photoinduced reaction of CO oxidation on Ru(0001)
Machine learning interatomic potentials
Modelling reactivity of molecules
on metal surfaces (after publication)
Toward large computational cell: application of DFTB parametrized method for molecules on metal surfaces
Modelling reactivity of molecules
on metal surfaces (before publication)
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