jct-nordidf2025 : Journées de chimie théorique du pôle Nord/IdF de ThéMoSiA 2025

9:30 - 10:15 (45min)

Simulating divalent-ion rich nucleic acid systems: force field refinement and sampling strategies

Amphithéâtre Jean Jaurès

Elise Dubué-Dijon

10:15 - 10:45 (30min)

Coffee break

10:45 - 11:05 (20min)

Nonlocal dielectric properties of water: the role of electronic delocalisation

Hélène Bertomieux

11:05 - 11:25 (20min)

Predictive Quantitative Non-Covalent Interaction Index

Amphithéâtre Jean Jaurès

Katarzyna Zator,

11:25 - 11:55 (30min)

Role of Magnesium Ions in the Catalysis of Key Prebiotic Reactions

Amphithéâtre Jean Jaurès

Olaia Anton

11:55 - 14:00 (2h05)

Lunch

14:00 - 14:20 (20min)

Modeling the Vibrational Circular Dichroism spectroscopy of Phenylcyclohexanediol and Ionic Liquids to probe solvation properties

Amphithéâtre Jean Jaurès

Emeline Boyer

14:20 - 14:40 (20min)

Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications

Maxime Ferrer

14:40 - 15:00 (20min)

Thermodynamic Insights into the Self-assembly of Zeolitic Imidazolate Frameworks from Computer Simulations

Amphithéâtre Jean Jaurès

Emilio Mendez

15:00 - 15:20 (20min)

Towards the prediction of novel biogenic crystals and co-crystals with target properties

Amphithéâtre Jean Jaurès

Parfaite Senou

15:20 - 15:50 (30min)

Coffee break

15:50 - 16:10 (20min)

Functionalization of Graphene Surface to Detect Guanine Quadruplexes, an In Silico Study

Amphithéâtre Jean Jaurès

Aurianne Rainot

16:10 - 16:30 (20min)

When the partner matters. Effects of counterions on photophysics.

Amphithéâtre Jean Jaurès

Elise Lognon

16:30 - 16:50 (20min)

Characterization of the plasmonic properties of metallic nanoclusters

Amphithéâtre Jean Jaurès

Alexandre Rada

16:50 - 17:10 (20min)

Theoretical description of ultrafast processes in strong laser fields

Amphithéâtre Jean Jaurès

Marie Labeye