Rencontres de Chimie Physique 2025

8:30 - 9:00 (30min)

Prix de Thèse - Design of magnetic iron oxide/graphene based nanomaterials for the efficient and selective removal of polycyclic aromatic hydrocarbons from the environment

Joana VAZ RAMOS

9:00 - 10:15 (1h15)

Chimie Physique

› Simulation of a vibrational spectrum within a Quantum Computing framework - Joachim KNAPIK 09:00-09:15 (15min)

› Structure and dynamics in Surfactant-free microemulsions. - Marie PLAZANET 09:15-09:30 (15min)

› Electrochemical study of bio-polymer lignin: modification and valorization - Syed NOMAN 09:30-09:45 (15min)

› Diffusion of selenide in clay rock: an experimental journey at the crossroads between environmental sciences and radiochemistry. - Romain V. H. DAGNELIE 09:45-10:00 (15min)

› Direct time-resolved study of the interfacial reaction mechanism of metal-based catalysts in the CO2 conversion - Zhiwen JIANG 10:00-10:15 (15min)

10:15 - 10:45 (30min)

Pause + Posters

10:45 - 11:15 (30min)

Conférence invitée - Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: 5f/6d Orbital Contributions, Spectral Signatures, and Volatility

Valérie VALLET

11:15 - 12:30 (1h15)

Chimie Physique

› Modeling Water Clusters with Deep Neural Network Potentials - Maïa COURTIEL 11:15-11:30 (15min)

› Molecular Investigation of the Interaction of Fluorescent Probes with Early Protein Aggregates - Marium HAQ 11:30-11:45 (15min)

› Biomass conversion to added value products under Visible light excitation of Metal Halide Perovskites supported hollow spheres - Thi Hieu HOANG 11:45-12:00 (15min)

› Elucidating the complex photophysics of luminescent donor-acceptor keto-coumarins - Peter McDONALD 12:00-12:15 (15min)

› Experimental study on the uptake of gaseous molecular iodine by atmospheric droplets - Enida NUSHI 12:15-12:30 (15min)

12:30 - 14:00 (1h30)

Déjeuner & Discussions

14:00 - 14:30 (30min)

Prix Jeune Chercheur - Deciphering the synthesis, formulation and alteration of historical pigments at the multi-scale

Victor GONZALEZ

14:30 - 15:45 (1h15)

Chimie Physique

› Raman Optical Activity and ECD-Raman in Chiral Transition Metal Complexes - Maria Sara RAJU 14:30-14:45 (15min)

› Tautomerism and Conformational Effects in Protonated and Copper(I)-Coordinated Bis(oxazoline) Ligands: Insights from IRMPD Spectroscopy and DFT - Alexandra TSYBIZOVA 14:45-15:00 (15min)

› Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties - Emeline BOYER 15:00-15:15 (15min)

› Advanced modelling of nonlinear optoelectronic properties of functionalized CdTe quantum dots using machine learning combined with DFT - Justin GRILL 15:15-15:30 (15min)

› Production and study of model nanoplastics by top-down and bottom-up methods for environmentally relevant studies - Olivier SANDRE 15:30-15:45 (15min)

15:45 - 16:15 (30min)

Pause

16:15 - 16:45 (30min)

Conférence invitée - How the behavior of water and ions in confinement explains the evolution of nanoporous materials in solution

Diane REBISCOUL

16:45 - 17:45 (1h)

Chimie Physique

› Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization - Raphaël VANGHELUWE 16:45-17:00 (15min)

› Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes - Tamara SHAABAN 17:00-17:15 (15min)

› Electrochemical Analysis by mass spectrometry to study furfural reduction reactivity - Essyllt LOUARN 17:15-17:30 (15min)

› Electrostatically Embedded QM/MM Study of the Potential-Dependent Reorientation of Pyridine on Au(111) - Mingjun GU 17:30-17:45 (15min)

17:45 - 19:00 (1h15)

Session Posters

Posters

19:30 - 21:00 (1h30)

Dîner de Gala

	Lun. 15	Mar. 16	Mer. 17
08:00 09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00 18:00 19:00 20:00 21:00	Accueil - Enregistrement 14:00 - 15:30 (1h30) Accueil - Enregistrement Accueil - Enregistrement Ouverture 15:30 - 15:45 (15min) Ouverture Prix Chercheur Confirmé - Does the interfacial chemistry of atmospheric aerosols leads to the production of hydroxyl radicals? 15:45 - 16:15 (30min) Prix Chercheur Confirmé - Does the interfacial chemistry of atmospheric aerosols leads to the production of hydroxyl radicals? Christian GEORGE Chimie Physique 16:15 - 16:45 (30min) Chimie Physique › A Film of Hydrophobic Cations Reshapes the Electric Double Layer at the Metal/Water Interface - Qiwei YAO 16:15-16:30 (15min) › Exploring the mechanisms of damage of biomolecules upon ionising irradiation with numerical simulations - Thomas BOUKEKE-LESPLULIER 16:30-16:45 (15min) Pause 16:45 - 17:00 (15min) Pause Chimie Physique 17:00 - 18:00 (1h) Chimie Physique › Simulating phase transitions in ZIF-4 using a machine learning potential - Léna TRIESTRAM 17:00-17:15 (15min) › Raman spectra of silicic acids through classical polarisable molecular dynamics - Jessica BOWLES 17:15-17:30 (15min) › Synthesis of ferrocene derivatives as novel posolytes for energy storage - Anna Maria HABAK 17:30-17:45 (15min) › Multipodal Au–C grafting of calix[4]arene molecules on gold nanorods - Auguste TETENOIRE 17:45-18:00 (15min) Session Posters 18:00 - 19:00 (1h) Session Posters Posters Dîner 19:00 - 20:30 (1h30) Dîner	Prix de Thèse - Design of magnetic iron oxide/graphene based nanomaterials for the efficient and selective removal of polycyclic aromatic hydrocarbons from the environment 8:30 - 9:00 (30min) Prix de Thèse - Design of magnetic iron oxide/graphene based nanomaterials for the efficient and selective removal of polycyclic aromatic hydrocarbons from the environment Joana VAZ RAMOS Chimie Physique 9:00 - 10:15 (1h15) Chimie Physique › Simulation of a vibrational spectrum within a Quantum Computing framework - Joachim KNAPIK 09:00-09:15 (15min) › Structure and dynamics in Surfactant-free microemulsions. - Marie PLAZANET 09:15-09:30 (15min) › Electrochemical study of bio-polymer lignin: modification and valorization - Syed NOMAN 09:30-09:45 (15min) › Diffusion of selenide in clay rock: an experimental journey at the crossroads between environmental sciences and radiochemistry. - Romain V. H. DAGNELIE 09:45-10:00 (15min) › Direct time-resolved study of the interfacial reaction mechanism of metal-based catalysts in the CO2 conversion - Zhiwen JIANG 10:00-10:15 (15min) Pause + Posters 10:15 - 10:45 (30min) Pause + Posters Conférence invitée - Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: 5f/6d Orbital Contributions, Spectral Signatures, and Volatility 10:45 - 11:15 (30min) Conférence invitée - Quantum‑Chemical Insights into Actinide Bonding and Spectroscopy: 5f/6d Orbital Contributions, Spectral Signatures, and Volatility Valérie VALLET Chimie Physique 11:15 - 12:30 (1h15) Chimie Physique › Modeling Water Clusters with Deep Neural Network Potentials - Maïa COURTIEL 11:15-11:30 (15min) › Molecular Investigation of the Interaction of Fluorescent Probes with Early Protein Aggregates - Marium HAQ 11:30-11:45 (15min) › Biomass conversion to added value products under Visible light excitation of Metal Halide Perovskites supported hollow spheres - Thi Hieu HOANG 11:45-12:00 (15min) › Elucidating the complex photophysics of luminescent donor-acceptor keto-coumarins - Peter McDONALD 12:00-12:15 (15min) › Experimental study on the uptake of gaseous molecular iodine by atmospheric droplets - Enida NUSHI 12:15-12:30 (15min) Déjeuner & Discussions 12:30 - 14:00 (1h30) Déjeuner & Discussions Prix Jeune Chercheur - Deciphering the synthesis, formulation and alteration of historical pigments at the multi-scale 14:00 - 14:30 (30min) Prix Jeune Chercheur - Deciphering the synthesis, formulation and alteration of historical pigments at the multi-scale Victor GONZALEZ Chimie Physique 14:30 - 15:45 (1h15) Chimie Physique › Raman Optical Activity and ECD-Raman in Chiral Transition Metal Complexes - Maria Sara RAJU 14:30-14:45 (15min) › Tautomerism and Conformational Effects in Protonated and Copper(I)-Coordinated Bis(oxazoline) Ligands: Insights from IRMPD Spectroscopy and DFT - Alexandra TSYBIZOVA 14:45-15:00 (15min) › Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties - Emeline BOYER 15:00-15:15 (15min) › Advanced modelling of nonlinear optoelectronic properties of functionalized CdTe quantum dots using machine learning combined with DFT - Justin GRILL 15:15-15:30 (15min) › Production and study of model nanoplastics by top-down and bottom-up methods for environmentally relevant studies - Olivier SANDRE 15:30-15:45 (15min) Pause 15:45 - 16:15 (30min) Pause Conférence invitée - How the behavior of water and ions in confinement explains the evolution of nanoporous materials in solution 16:15 - 16:45 (30min) Conférence invitée - How the behavior of water and ions in confinement explains the evolution of nanoporous materials in solution Diane REBISCOUL Chimie Physique 16:45 - 17:45 (1h) Chimie Physique › Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization - Raphaël VANGHELUWE 16:45-17:00 (15min) › Experimental Characterization and Theoretical Modelling of X-ray Absorption Spectra of Protactinium(V) Complexes - Tamara SHAABAN 17:00-17:15 (15min) › Electrochemical Analysis by mass spectrometry to study furfural reduction reactivity - Essyllt LOUARN 17:15-17:30 (15min) › Electrostatically Embedded QM/MM Study of the Potential-Dependent Reorientation of Pyridine on Au(111) - Mingjun GU 17:30-17:45 (15min) Session Posters 17:45 - 19:00 (1h15) Session Posters Posters Dîner de Gala 19:30 - 21:00 (1h30) Dîner de Gala	Conférence Jean Perrin - Taking Physical Chemistry into Cyberspace: From Computation to Immersive Discovery 8:30 - 9:10 (40min) Conférence Jean Perrin - Taking Physical Chemistry into Cyberspace: From Computation to Immersive Discovery Marc BAADEN Chimie Physique 9:10 - 10:10 (1h) Chimie Physique › ICONE: une nouvelle source compacte de neutrons pour la physico-chimie. - Arnaud DESMEDT 09:10-09:25 (15min) › Fluids at an electrostatically active surface: Optimum in interfacial friction and hydroelectronic drag - Cecilia HERRERO 09:25-09:40 (15min) › Impact of the Host Polymer Viscoelastic properties on Magnetic Hyperthermia of Nanocomposites - Laura EA 09:40-09:55 (15min) › Excited-state dynamics and thermal recovery of salicylidene-aniline photoswitches: a theoretical investigation - Isabella MERRITT 09:55-10:10 (15min) Pause + Posters 10:10 - 10:30 (20min) Pause + Posters Prix de thèse - Watching the electrochemistry of individual nickel-based nanoparticles by optical and X-ray microscopy 10:30 - 11:00 (30min) Prix de thèse - Watching the electrochemistry of individual nickel-based nanoparticles by optical and X-ray microscopy Louis GODEFFROY Chimie Physique 11:00 - 12:00 (1h) Chimie Physique › Theory and Lattice Boltzmann Modeling of Complex Pollutants in Solution: Effect of the Porous Medium Heterogeneity on Adsorption and Transport - Nada BEN AMOR 11:00-11:15 (15min) › Interplay of Structure and Dynamics in Solid Polymer Electrolytes: a Molecular Dynamics Study on poly(propylene carbonate)-based / lithium salt - Amaury COSTE 11:15-11:30 (15min) › Microscopic view of hydrogen adsorption in size-variant nano-clays materials - Mohammad ABDELSATER 11:30-11:45 (15min) › Quantum algorithms for excited-state chemistry - Bruno SENJEAN 11:45-12:00 (15min) Clôture 12:00 - 12:10 (10min) Clôture Déjeuner et départ 12:10 - 14:00 (1h50) Déjeuner et départ