|
lundi 24 juin 2024
| Heures | événement | (+) |
| 12:00 - 14:10 | Accueil - Accueil des participants dans le hall de la faculté & pause café entre 13h et 14h10 (forum) | |
| 14:10 - 14:30 | Ouverture (Amphi 250B) - Organisateurs | |
| 14:30 - 15:55 | Session 1A (Amphi 250B) - Sophie Sacquin-Mora | (+) |
| 14:30 - 15:10 | › (R)evolution(s) in Molecular Modeling: What Lies Ahead? - Marc Baaden, Laboratoire de biochimie théorique [Paris] | |
| 15:10 - 15:40 | › Exploring the epigenetic regulation of DNA compaction with all-atom MD simulations - Emmanuelle Bignon, Laboratoire de Physique et Chimie Théoriques | |
| 15:40 - 15:55 | › Unravelling RNA chemical reactivity: Multiscale simulation and calculation of SHAPE probe/RNA interactions for better insight into experimental results - Cécilia Hognon, Laboratoire Cibles Thérapeutique et Conception du médicament | |
| 15:55 - 16:25 | Pause café (Forum) | |
| 16:25 - 18:20 | Session 1B (Amphi 250B) - Jana Sopkova | (+) |
| 16:25 - 16:55 | › Absorption in Al13 cluster using Real-Time TDDFT: transitions involving the continuum - Rajarshi Sinha-Roy, Universite Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, UMR5306, F-69100, Villeurbanne, France | |
| 16:55 - 17:10 | › How does divalent ions content in the outer membrane of Gram-negative bacteria affect its properties? - Timothée Rivel, Central European Institute of Technology [Brno] | |
| 17:10 - 17:25 | › Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition - Baptiste Etcheverry, Institut de Chimie Physique | |
| 17:25 - 17:40 | › Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations - Anastasiia Delova, Université Paris Cité et CNRS, ITODYS | |
| 17:40 - 18:20 | › Studies of ion channel activation and modulation via computer simulation - Carmen Domene, Department of Chemistry | |
| 18:20 - 18:40 | Sponsor SCM (Amphi 250B) | (+) |
| 18:20 - 18:40 | › Modeling materials with machine learning potentials, and how to fine-tune them with active learning - Fedor Goumans, Software for Chemistry & Materials, De Boelelaan 1083, 1081 HV Amsterdam | |
| 18:40 - 19:20 | AG ThéMoSiA (Amphi 250B) | |
| 20:00 - 22:00 | Cocktail de Bienvenue (Historial Jeanne D'Arc) |
mardi 25 juin 2024
| Heures | événement | (+) |
| 08:45 - 10:10 | Session 2A (Amphi 250B) - Rémi Maurice | (+) |
| 08:45 - 09:25 | › Mechanistic investigations at the solid/water interface - Carine Michel, Laboratoire de Chimie, ENS de Lyon | |
| 09:25 - 09:55 | › Gold chemistry under ligand control. Computational chemistry and experiments : an ideal partnership to explore new reactivities and bonding situation. - Karinne MIQUEU, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux | |
| 09:55 - 10:10 | › Effect of microhydration on DNA probe explored by Non-Adiabatic Dynamics - Elise Lognon, Interfaces, Traitements, Organisation et Dynamique des Systèmes | |
| 10:10 - 10:40 | Pause café (Amphi 250B) | |
| 10:40 - 11:55 | Session 2B (Amphi 250B) - Ilaria Ciofini | (+) |
| 10:40 - 11:10 | › Annotation and prediction of carbohydrate binding sites on protein surface - Tatiana Galochkina, Biologie Intégrée du Globule Rouge - Equipe Dynamique des Systèmes et des Interactions des Macormolécules Biologiques | |
| 11:10 - 11:25 | › Looking for Tetrazine-based red dyes: a theoretical insight - Guillaume Le Breton, Institut de Chimie Moléculaire de l'Université de Bourgogne | |
| 11:25 - 11:40 | › Modelling spectroscopic signatures of turns in short peptides - Sébastien Menant, Normandie Univ, UNIROUEN, INSA Rouen, CNRS, COBRA | |
| 11:40 - 11:55 | › Revealing Solvent Effects on Chromophore Vibrational Spectra: Dynamic Insights from DFT/MM and Time-Series Analysis - Abir Kebabsa, Interfaces, Traitements, Organisation et Dynamique des Systèmes | |
| 12:00 - 14:00 | Déjeuner (libre) | |
| 14:00 - 16:05 | Session 3A (Amphi 250B) - Carine Clavaguéra | (+) |
| 14:00 - 14:40 | › AI-powered Protein Modelling and Design - Sophie Barbe, Toulouse Biotechnology Institute (TBI) | |
| 14:40 - 15:10 | › Molecular mechanisms of phosphoester bond formation in abiotic conditions with reactive neural network potentials - Zakarya Benayad, Université Paris-Cité, PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris | |
| 15:10 - 15:25 | › Elucidating Novel Pathways for Prebiotic Glycine Synthesis: Merging Enhanced Sampling and Neural Network Atomic Potentials - Léon Huet, Institut de minéralogie, de physique des matériaux et de cosmochimie, Physique des systèmes simples en conditions extrêmes [IMPMC] | |
| 15:25 - 16:05 | › Recent Advances and Challenges in Machine Learning Representations of Molecules - Julien Mairal, INRIA Grenoble | |
| 16:05 - 16:35 | Pause café (Forum) | |
| 16:35 - 17:20 | Table ronde autour de l’I.A. (Amphi 250B) - Benoît Gaüzère | |
| 17:20 - 18:20 | Session 3B (Amphi 250B) - Aurélien Moncomble | (+) |
| 17:20 - 17:50 | › Quantum Modelling and Electronic Structure Analysis in the Field of Materials Science - Christine Frayret, LRCS - Hub de l'Energie, Réseau sur le Stockage Electrochimique de l'Energie (RS2E), Advanced Lithium Energy Storage Systems - ALISTORE (FRANCE) | |
| 17:50 - 18:20 | › Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra - Julia Attard, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux, Institut de Chimie Physique | |
| 18:20 - 20:30 | Session Poster 1 (Forum) - Avec cocktail dînatoire à 19h | (+) |
| 18:20 - 20:30 | › 1 - A Neural Network Potential Approach for the study of Phosphodiester Bond Reactivity - Olaia Anton, PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, 75005 Paris | |
| 18:20 - 20:30 | › 2 - Tunneling dynamics of H/Pd(111) and its effect on the quantum mechanical evaluation of the ISF - Roberto Marquardt, Laboratoire de Chimie Quantique | |
| 18:20 - 20:30 | › 3 - Asynchronous concerted mechanisms: coupling the reaction force constant and ELF/QTAIM analyses to locate primitive processes - Vanessa Labet, De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies | |
| 18:20 - 20:30 | › 4 - Calculating redox potential of flavoproteins with the AMOEBA force field - Fabien Cailliez, Institut de Chimie Physique - Carine Clavaguéra, Institut de Chimie Physique | |
| 18:20 - 20:30 | › 5 - Comparison of two machine learning interatomic potentials for bimetallic nanoparticles - Raphaël Vangheluwe, Institut de Chimie Physique | |
| 18:20 - 20:30 | › 6 - Compression and prediction of molecular two-electron integrals using Gradient Boosting Tree Regressor - Kaoutar Elhaloui, Laboratoire de Chimie Physique - Matière et Rayonnement | |
| 18:20 - 20:30 | › 7 - Computational investigation of vibronic effects on reverse intersystem crossing in CMA1 complexes - Laure de Thieulloy, Department of Energy Conversion and Storage, Technical University of Denmark | |
| 18:20 - 20:30 | › 8 - Computational study of DNA three-way junctions - Nicolas Chéron, UMR PASTEUR, Département de chimie, École normale supérieure | |
| 18:20 - 20:30 | › 9 - Computational study of the pressure-sensitive mechanoluminescent response in polymorphs of an anthracene derivative - Josianne Owona, Institut des Sciences Moléculaires, Donostia International Physics Center | |
| 18:20 - 20:30 | › 10 - Dances with enzymes: Coarse-grained simulation of glycolytic enzyme assembly formation - Tom Miclot, J. Heyrovsky Institute of Physical Chemistry | |
| 18:20 - 20:30 | › 11 - Deciphering the fuzzy interaction between the Tau-R2 repeat and tubulin C-terminal tails with classical MD simulations - Sophie Sacquin-Mora, Laboratoire Biochimie Théorique CNRS UPR9080, CNRS | |
| 18:20 - 20:30 | › 12 - Deciphering the Secrets of Madder Molecules through Computational Chemistry - Romain BERRAUD-PACHE, Laboratoire d'Archéologie Moléculaire et Structurale | |
| 18:20 - 20:30 | › 13 - Design, synthesis and propreties of modular Chiral Phosphoric Acid Organocatalysts - Mattéo CAYLA, Institut des Sciences Moléculaires | |
| 18:20 - 20:30 | › 14 - DFT Calculations Reveal the Rules for the Design of Promising Single-Atom Alloy Catalysts - Romain Réocreux, ENS | |
| 18:20 - 20:30 | › 15 - Dynamics of Protein–RNA Interfaces Using All-Atom Molecular Dynamics Simulations - Cécilia Hognon, Laboratoire Cibles Thérapeutique et Conception du médicament - Juliette Martin, Laboratoire de Biologie et Modélisation de la Cellule - Elisa Frezza, Laboratoire Cibles Thérapeutique et Conception du médicament | |
| 18:20 - 20:30 | › 16 - ELF&IGM: A Modern Take on Electron Localization Function Topological Analysis - Hassan KHARTABIL, Institut de Chimie Moléculaire de Reims - UMR CNRS-URCA n° 7312 Université de Reims Champagne-Ardenne | |
| 18:20 - 20:30 | › 17 - Enhancing QTAIM Implementation in ADF software - Victoria Castor Villegas, Univ Rouen Normandie | |
| 18:20 - 20:30 | › 18 - Evaluation of non-covalent interactions with double-hybrid functionals - Davide Massafra, Institute of Chemistry for Life and Health Sciences | |
| 18:20 - 20:30 | › 19 - Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations - Thomas BOUKEKE-LESPLULIER, Institut de Chimie Physique, Laboratoire de Chimie | |
| 18:20 - 20:30 | › 20 - Exploring the substrate Specificity of Dihydroflavonol-4-Reductase - Lucas DAVID, Institut de Chimie de Nice, Université Côte d'Azur | |
| 18:20 - 20:30 | › 21 - From micro-solvation to solvation: Study of the interaction between pesticide, Ca2+ and water - Quentin Desdion, Modélisation, Agrégats, Dynamique (LCPQ) | |
| 18:20 - 20:30 | › 22 - From triplet to singlet: exploring fluorescence enhancements in organic materials - Pedro Neto, Universidade de Brasilia [Brasília] | |
| 18:20 - 20:30 | › 23 - Heat capacity of nitric acid by molecular dynamics - Julien Leprêtre, Laboratoire de Modélisation Thermodynamique et Thermochimie | |
| 18:20 - 20:30 | › 24 - High-Pressure Response of the Coupled Dynamics of Lipids and Membrane Proteins - Yanna Gautier, Laboratoire de biochimie théorique [Paris] - Guillaume Stirnemann, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) | |
| 18:20 - 20:30 | › 25 - In silico Identification of Potential TRPM7 Inhibitors for the Treatment of Pancreatic Ductal Adenocarcinoma - Jana SOPKOVA-DE OLIVEIRA SANTOS, Centre d'Etudes et de Recherche sur le Médicament de Normandie, Normandie Univ, UNICAEN, CERMN, 14000 Caen, France. | |
| 18:20 - 20:30 | › 26 - Intelligent modeling and classification of NMR spectroscopic data - Fabien TORRALBA, Evear Extraction | |
| 18:20 - 20:30 | › 27 - Investigation of gold and silver clusters using reactive force fields and machine learning potential - Adam Lahouari, Laboratoire de chimie théorique | |
| 18:20 - 20:30 | › 28 - Multiscale Simulations to Unveil the Role of Divalent Cations in Ribozyme Catalysis - Laetitia Kantin, Laboratoire de biochimie théorique [Paris] - Julie Puyo-Fourtine, Laboratoire de biochimie théorique [Paris] - Kirill Zinovjev, Departamento de Química Física, Universitat de València - Iñaki Tuñon, Departamento de Química Física, Universitat de València | |
| 18:20 - 20:30 | › 29 - Structural Analysis of the Drosophila Melanogaster's GSTome - Nicolas Petiot, Laboratoire Interdisciplinaire Carnot de Bourgogne |
mercredi 26 juin 2024
| Heures | événement | (+) |
| 08:45 - 10:10 | Session 4A (Amphi 250B) - Denis Jacquemin | (+) |
| 08:45 - 09:25 | › Quantum chemistry with Clifford and Green - Arjan Berger, Laboratoire de Chimie et Physique Quantiques | |
| 09:25 - 09:55 | › Ground and excited state properties of heavy element systems from relativistic (embedded) coupled cluster calculations - André Severo Pereira Gomes, Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 | |
| 09:55 - 10:10 | › Molecular dynamics study of the photonastic phenomenon: photochemical reaction in a polymer environment - Marta Serrano Martínez, Laboratoire Interdisciplinaire des Energies de Demain (LIED), Institute of Chemistry for Life and Health Sciences | |
| 10:10 - 10:40 | Pause café (Forum) | |
| 10:40 - 11:55 | Session 4B (Amphi 250B) - Aurélie Perrier | (+) |
| 10:40 - 11:10 | › Improving the efficiency of embedded cluster approach with the aid of the Fast Multipole algorithm - Pauline Colinet, Max-Planck-Institut für Kohlenforchung | |
| 11:10 - 11:25 | › Diving into the continuum with resonances - Yann Damour, Laboratoire de Chimie et Physique Quantiques | |
| 11:25 - 11:40 | › One Dimensional Model for Relativistic Quantum Chemistry - Timothee Audinet, Laboratoire de chimie théorique | |
| 11:40 - 11:55 | › Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution - Maxime Labat, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX | |
| 12:00 - 14:00 | Déjeuner (libre) | |
| 14:00 - 15:55 | Session 5A (Amphi 250B) - Frédéric Guégan | (+) |
| 14:00 - 14:40 | › From electron delocalization to predicting superconductivity - Julia Contreras, CNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne Université | |
| 14:40 - 15:10 | › Theoretical study of PhenoxyAmidine, Bis(salicylamidine) Ligands and their Zinc and Aluminum complexes - Paul Fleurat-Lessard, Institut de Chimie Moléculaire de l'Université de Bourgogne | |
| 15:10 - 15:40 | › Finishing (Off) the Klopman-Salem Model - Christophe MORELL, Institut des Sciences Analytiques | |
| 15:40 - 15:55 | › Distribution of hydrolysis energies by molecular simulation and machine learning - Aël Cador, Direction de Recherche Fondamentale (CEA) | |
| 15:55 - 16:25 | Pause café (Forum) | |
| 16:25 - 17:40 | Session 5B (Amphi 250B) - Nicolas Galland | (+) |
| 16:25 - 16:55 | › Exploring Chemical Reactivity based on Conceptual DFT and Quantum Chemical Topology coupling - Julien PILME, Laboratoire de chimie théorique | |
| 16:55 - 17:10 | › Stable Astatine-211 labeling assisted by charge-shift bonding - Samuel MADOR, Modélisation Et Spectroscopie | |
| 17:10 - 17:25 | › Anharmonic vibration-translation-rotation of diatomic molecule encapsulated in hydrated clathrate cages - Kokou M. Robert AFANSOUNOUDJI, Université de Lomé, Faculté de Sciences, Département de Physique Laboratoire de Physique des Matériaux et des Semi-Conducteurs (LPMCS), Lomé, Togo | |
| 17:25 - 17:40 | › Perylene Diimide Dyes: Modeling the Molecular Motion of Supra-molecular Aggregates in solution - Marta Cantina, Laboratoire de Physique et Chimie Théoriques | |
| 17:40 - 18:20 | Prix Gaston Berthier (Amphi 250B) | (+) |
| 17:40 - 18:20 | › Modelling of Photochemical Reactions through Non-adiabatic Dynamics Simulations - Isabella Merritt, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation, Université de Bordeaux - Denis Jacquemin, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation - Morgane Vacher, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation | |
| 18:20 - 20:30 | Session Poster 2 (Forum) - Avec cocktail dînatoire à 19h | (+) |
| 18:20 - 20:30 | › 1 - Anomalous propagators and the particle-particle channel of correlation - Antoine MARIE, Groupe Méthodes et outils de la chimie quantique (LCPQ) | |
| 18:20 - 20:30 | › 2 - How to Design a Prebiotic Self-Replicating System: A Simulation-Guided Conformational Space Study of the Hairpin Ribozyme - Sélène Forget, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) | |
| 18:20 - 20:30 | › 3 - Interaction Between Yersinia pestis Ail Outer Membrane Protein and the C-Terminal Domain of Human Vitronectin - Laurine Vasseur, Université Paris Cité | |
| 18:20 - 20:30 | › 4 - Mechanism of latent allostery in E. Coli dihydrofolate reductase (DHFR) - Paul Guénon, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) | |
| 18:20 - 20:30 | › 5 - Modeling of clusters of silver and hydrocarbon at the SCC-DFTB level: a challenge - Camille Alauzet, Modélisation, Agrégats, Dynamique (LCPQ) | |
| 18:20 - 20:30 | › 6 - Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations - Jessica Bowles, Laboratoire de chimie théorique | |
| 18:20 - 20:30 | › 7 - Molecular simulations to investigate the molecular mechanism of B. subtilis rRNA maturation - Julie Puyo-Fourtine, Laboratoire de biochimie théorique [Paris] | |
| 18:20 - 20:30 | › 8 - Multi-scale modeling of the dissolution/growth dynamics of metallic copper clusters during synthesis or catalysis processes - Marina Descoubes, Laboratoire de Chimie Théorique | |
| 18:20 - 20:30 | › 9 - Multi-scale molecular dynamics study of the “still” enigmatic protein TSPO - Julien DIHARCE, Biologie Intégrée du Globule Rouge | |
| 18:20 - 20:30 | › 10 - Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules - Franck Rabilloud, Université Lyon 1 - Institut Lumière Matière | |
| 18:20 - 20:30 | › 11 - On the Electrical analogy of the Condensed Linear Response function from CDFT - Rémi Grincourt, Institut des Sciences Analytiques | |
| 18:20 - 20:30 | › 12 - On the mapping of a vibrational Hamiltonian model on a quantum computer. - Joachim Knapik, Laboratoire Univers et Particules de Montpellier - Benjamin Lasorne, CTMM, Institut Charles Gerhardt Montpellier, F-34095 Montpellier Cedex 5, France - Bruno SENJEAN, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier | |
| 18:20 - 20:30 | › 13 - On the Mechanism of Hydrogen Spillover on Metal-Doped Carbon Materials - Iker Del Rosal, Modélisation Physique et Chimique (LPCNO) | |
| 18:20 - 20:30 | › 14 - Quantum dynamics around PPEs's conical intersections for both spectroscopic and real-time studies - Joachim Galiana, Institut Charles Gerhardt Montpellier -- Chimie Physique Théorique & Modélisation | |
| 18:20 - 20:30 | › 15 - Simulating Attochemistry: Which Dynamics Methods to Use? - Thierry Tran, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation | |
| 18:20 - 20:30 | › 16 - SNAr analysis on thiophene derivative with conceptual DFT - Jean-Thomas Pouzens, Institut de Chimie Moléculaire de l'Université de Bourgogne (ICMUB) | |
| 18:20 - 20:30 | › 17 - Structural study and diffusion of lithium in materials for LiyMn1.5Ni0.5O4 (LMNO) battery cathodes | |
| 18:20 - 20:30 | › 18 - Structure of Flexible Chiral Molecules and Unconventional Solvents by Vibrational Circular Dichroism Spectroscopy - Emeline Boyer, Institut de Chimie Physique , Université Paris-Saclay, CNRS, UMR8000, 91405 Orsay, France | |
| 18:20 - 20:30 | › 19 - Theoretical and experimental study of the micro-hydration of an ion-molecule reaction involving the formation of a peptide-type bond | |
| 18:20 - 20:30 | › 20 - Theoretical investigation of Janus MoSSe/Ga2SSe heterostructures for photocatalytic applications - Fan YANG, Aix-Marseille University, CNRS, IM2NP | |
| 18:20 - 20:30 | › 21 - Theoretical study of the catalyzed formation and properties of fluorinated cyclopropanes - Khaoula Maghrebi, Université de Rouen Normandie, INSA Rouen,CNRS, 1 rue Tesnière, 76821 Mont Saint Aignan Cedex, Rouen | |
| 18:20 - 20:30 | › 22 - Theoretical study to understand the physicochemical processes of gas analyte interactions with functionalized materials - Mohamed BENSIFIA, Laboratoire de Modélisation et Simulation Multi Echelle | |
| 18:20 - 20:30 | › 23 - Ab initio molecular dynamics simulations of alumina oxide/water interfaces - Alvaro CIMAS, Laboratoire Analyse, Modélisation et Matériaux pour la Biologie et l'Environnement | |
| 18:20 - 20:30 | › 24 - Ultrasfast Hydrogen Migration in a Photoionized Glycine by a Mixed Quantum-Classical Dynamics - Kossi Kety, Laboratoire de Modélisation et Simulation Multi Echelle (MSME) | |
| 18:20 - 20:30 | › 25 - Unveiling the reactive conformation of PEP Carboxylase with molecular dynamics - Axel Descamps, Processus d'Activation Sélective par Transfert d'Energie Uni-électronique ou Radiatif (UMR 8640) | |
| 18:20 - 20:30 | › 26 - UV-Vis spectra of organic dyes: unraveling the sources of band broadening - Maxime Hodée, Computational Photochemistry Group, KU Leuven | |
| 18:20 - 20:30 | › 27 - Velocity adjustment in surface hopping - Josene Toldo, Aix-Marseille Université, CNRS, ICR, Marseille, France | |
| 18:20 - 20:30 | › 28 - Hagedorn Wave packets and Time-Dependent Schrödinger Equation on non-adiabatic molecular dynamic: ground and excited states. - Rabiou ISSA, Laboratoire de physique des matériaux et des composants à semi-conducteur (LPMCS), Université de LOME, TOGO |
jeudi 27 juin 2024
| Heures | événement | (+) |
| 08:45 - 10:10 | Session 6A (Amphi 250B) - Francesca Ingrosso | (+) |
| 08:45 - 09:25 | › Making Sense of Electrical Noise by Simulating Electrolyte Solutions - Benjamin Rotenberg, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX, Réseau sur le stockage électrochimique de l'énergie | |
| 09:25 - 09:55 | › Fast calculation of solvation structure and thermodynamics in supercritical CO2 - Antoine Carof, Laboratoire de Physique et Chimie Théoriques UMR 7019 | |
| 09:55 - 10:10 | › Simulating fluorescence: an investigation of triazapentalenes decay pathways - Thomas Papineau, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation | |
| 10:10 - 10:40 | Pause café (Forum) | |
| 10:40 - 11:55 | Session 6B (Amphi 250B) - Fabien Cailliez | (+) |
| 10:40 - 11:10 | › Modelling Aqueous Electrolyte with Molecular Density Functional Theory - Jeanmairet Guillaume, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX | |
| 11:10 - 11:25 | › Ab initio study of doped NiOOH surfaces for electro-oxidation of organic molecules - Laureline TREPS, Laboratoire de Chimie, ENS de Lyon | |
| 11:25 - 11:40 | › Simulation of Electrolyte Molecule Degradation on Electrode Surfaces: A Comparison of Methods - Molecular Dynamics and Genetic Algorithm - Gaëlle Bouder, Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux | |
| 11:40 - 11:55 | › Enhancing Thermoelectric Efficiency of Organometallic Molecular Junctions by Quantum Interference - Joseane Santos Almeida, Institut des Sciences Chimiques de Rennes | |
| 12:00 - 13:45 | Déjeuner (libre) | |
| 13:45 - 19:00 | Excursion | |
| 20:00 - 23:00 | Banquet (Restaurant La Couronne) |
vendredi 28 juin 2024
| Heures | événement | (+) |
| 08:45 - 10:10 | Session 7A (Amphi 250B) - Karine Costuas | (+) |
| 08:45 - 09:25 | › Twists and Turns in Nanocarbon Materials Modelling - Christopher Ewels, Institut des matériaux Jean Rouxel | |
| 09:25 - 09:55 | › Advances and Challenges in Modeling Water Clusters and Liquid Water - Jérôme Cuny, Laboratoire de Chimie et Physique Quantiques | |
| 09:55 - 10:10 | › Molecular dynamics of post-lithium battery electrolytes : priorities and challenges - Defne Saraç, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier, Réseau sur le stockage électrochimique de l'énergie | |
| 10:10 - 10:40 | Pause café (Forum) | |
| 10:40 - 11:55 | Session 7B (Amphi 250B) - Tangui Le Bahers | (+) |
| 10:40 - 11:10 | › Fingerprint of Dipole Moment Orientation of Water Molecules in Cu2+ Aqueous Solution Probed by X-ray Photoelectron Spectroscopy - Mohammadreza Mosaferi, Laboratoire de Chimie Physique - Matière et Rayonnement | |
| 11:10 - 11:25 | › Collision-induced dynamics of PAH-water clusters - Héloïse Leboucher, Laboratoire de Chimie et Physique Quantiques | |
| 11:25 - 11:40 | › Predicted high energy density MN8 with polynitrogen monolayers based on fused 18-rings acting as cryptand - Sylvain Pitié, Catalyse et milieux non-conventionnels [E4 – IC2MP équipe 4] | |
| 11:40 - 11:55 | › Morphology of Ru nanoparticles at titania-water interface – A computational study - Joshua SIMS, ENS Lyon | |
| 12:00 - 12:20 | Clôture (Amphi 250B) |
|
|