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
22:00
23:00
12:00 - 14:10 (2h10)
Accueil
Accueil des participants dans le hall de la faculté & pause café entre 13h et 14h10 (forum)
14:10 - 14:30 (20min)
Ouverture
Amphi 250B
Organisateurs
14:30 - 15:55 (1h25)
Session 1A
Amphi 250B
Sophie Sacquin-Mora
› (R)evolution(s) in Molecular Modeling: What Lies Ahead?
- Marc Baaden, Laboratoire de biochimie théorique [Paris]
14:30-15:10 (40min)
› Exploring the epigenetic regulation of DNA compaction with all-atom MD simulations
- Emmanuelle Bignon, Laboratoire de Physique et Chimie Théoriques
15:10-15:40 (30min)
› 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
15:40-15:55 (15min)
15:55 - 16:25 (30min)
Pause café
Forum
16:25 - 18:20 (1h55)
Session 1B
Amphi 250B
Jana Sopkova
› 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
16:25-16:55 (30min)
› How does divalent ions content in the outer membrane of Gram-negative bacteria affect its properties?
- Timothée Rivel, Central European Institute of Technology [Brno]
16:55-17:10 (15min)
› Molecular Modeling of NOX5 protein: Impact of the Initial Structure and Membrane composition
- Baptiste Etcheverry, Institut de Chimie Physique
17:10-17:25 (15min)
› Modeling the effects of photo-activated drugs in a biological membrane model by molecular dynamics simulations
- Anastasiia Delova, Université Paris Cité et CNRS, ITODYS
17:25-17:40 (15min)
› Studies of ion channel activation and modulation via computer simulation
- Carmen Domene, Department of Chemistry
17:40-18:20 (40min)
18:20 - 18:40 (20min)
Sponsor SCM
Amphi 250B
› 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
18:20-18:40 (20min)
18:40 - 19:20 (40min)
AG ThéMoSiA
Amphi 250B
20:00 - 22:00 (2h)
Cocktail de Bienvenue
Historial Jeanne D'Arc
8:45 - 10:10 (1h25)
Session 2A
Amphi 250B
Rémi Maurice
› Mechanistic investigations at the solid/water interface
- Carine Michel, Laboratoire de Chimie, ENS de Lyon
08:45-09:25 (40min)
› 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
09:25-09:55 (30min)
› Effect of microhydration on DNA probe explored by Non-Adiabatic Dynamics
- Elise Lognon, Interfaces, Traitements, Organisation et Dynamique des Systèmes
09:55-10:10 (15min)
10:10 - 10:40 (30min)
Pause café
Amphi 250B
10:40 - 11:55 (1h15)
Session 2B
Amphi 250B
Ilaria Ciofini
› 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
10:40-11:10 (30min)
› Looking for Tetrazine-based red dyes: a theoretical insight
- Guillaume Le Breton, Institut de Chimie Moléculaire de l'Université de Bourgogne
11:10-11:25 (15min)
› Modelling spectroscopic signatures of turns in short peptides
- Sébastien Menant, Normandie Univ, UNIROUEN, INSA Rouen, CNRS, COBRA
11:25-11:40 (15min)
› 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
11:40-11:55 (15min)
12:00 - 14:00 (2h)
Déjeuner (libre)
14:00 - 16:05 (2h05)
Session 3A
Amphi 250B
Carine Clavaguéra
› AI-powered Protein Modelling and Design
- Sophie Barbe, Toulouse Biotechnology Institute (TBI)
14:00-14:40 (40min)
› 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
14:40-15:10 (30min)
› 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]
15:10-15:25 (15min)
› Recent Advances and Challenges in Machine Learning Representations of Molecules
- Julien Mairal, INRIA Grenoble
15:25-16:05 (40min)
16:05 - 16:35 (30min)
Pause café
Forum
16:35 - 17:20 (45min)
Table ronde autour de l’I.A.
Amphi 250B
Benoît Gaüzère
17:20 - 18:20 (1h)
Session 3B
Amphi 250B
Aurélien Moncomble
› 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)
17:20-17:50 (30min)
› 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
17:50-18:20 (30min)
18:20 - 20:30 (2h10)
Session Poster 1
Forum
Avec cocktail dînatoire à 19h
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 5 - Comparison of two machine learning interatomic potentials for bimetallic nanoparticles
- Raphaël Vangheluwe, Institut de Chimie Physique
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 8 - Computational study of DNA three-way junctions
- Nicolas Chéron, UMR PASTEUR, Département de chimie, École normale supérieure
18:20-20:30 (2h10)
› 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 (2h10)
› 10 - Dances with enzymes: Coarse-grained simulation of glycolytic enzyme assembly formation
- Tom Miclot, J. Heyrovsky Institute of Physical Chemistry
18:20-20:30 (2h10)
› 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 (2h10)
› 12 - Deciphering the Secrets of Madder Molecules through Computational Chemistry
- Romain BERRAUD-PACHE, Laboratoire d'Archéologie Moléculaire et Structurale
18:20-20:30 (2h10)
› 13 - Design, synthesis and propreties of modular Chiral Phosphoric Acid Organocatalysts
- Mattéo CAYLA, Institut des Sciences Moléculaires
18:20-20:30 (2h10)
› 14 - DFT Calculations Reveal the Rules for the Design of Promising Single-Atom Alloy Catalysts
- Romain Réocreux, ENS
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 17 - Enhancing QTAIM Implementation in ADF software
- Victoria Castor Villegas, Univ Rouen Normandie
18:20-20:30 (2h10)
› 18 - Evaluation of non-covalent interactions with double-hybrid functionals
- Davide Massafra, Institute of Chemistry for Life and Health Sciences
18:20-20:30 (2h10)
› 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 (2h10)
› 20 - Exploring the substrate Specificity of Dihydroflavonol-4-Reductase
- Lucas DAVID, Institut de Chimie de Nice, Université Côte d'Azur
18:20-20:30 (2h10)
› 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 (2h10)
› 22 - From triplet to singlet: exploring fluorescence enhancements in organic materials
- Pedro Neto, Universidade de Brasilia [Brasília]
18:20-20:30 (2h10)
› 23 - Heat capacity of nitric acid by molecular dynamics
- Julien Leprêtre, Laboratoire de Modélisation Thermodynamique et Thermochimie
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 26 - Intelligent modeling and classification of NMR spectroscopic data
- Fabien TORRALBA, Evear Extraction
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 29 - Structural Analysis of the Drosophila Melanogaster's GSTome
- Nicolas Petiot, Laboratoire Interdisciplinaire Carnot de Bourgogne
18:20-20:30 (2h10)
8:45 - 10:10 (1h25)
Session 4A
Amphi 250B
Denis Jacquemin
› Quantum chemistry with Clifford and Green
- Arjan Berger, Laboratoire de Chimie et Physique Quantiques
08:45-09:25 (40min)
› 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
09:25-09:55 (30min)
› 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
09:55-10:10 (15min)
10:10 - 10:40 (30min)
Pause café
Forum
10:40 - 11:55 (1h15)
Session 4B
Amphi 250B
Aurélie Perrier
› Improving the efficiency of embedded cluster approach with the aid of the Fast Multipole algorithm
- Pauline Colinet, Max-Planck-Institut für Kohlenforchung
10:40-11:10 (30min)
› Diving into the continuum with resonances
- Yann Damour, Laboratoire de Chimie et Physique Quantiques
11:10-11:25 (15min)
› One Dimensional Model for Relativistic Quantum Chemistry
- Timothee Audinet, Laboratoire de chimie théorique
11:25-11:40 (15min)
› Coupling Molecular Density Functional Theory with Wave-Function methods to study excited states in aqueous solution
- Maxime Labat, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
11:40-11:55 (15min)
12:00 - 14:00 (2h)
Déjeuner (libre)
14:00 - 15:55 (1h55)
Session 5A
Amphi 250B
Frédéric Guégan
› From electron delocalization to predicting superconductivity
- Julia Contreras, CNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne Université
14:00-14:40 (40min)
› 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
14:40-15:10 (30min)
› Finishing (Off) the Klopman-Salem Model
- Christophe MORELL, Institut des Sciences Analytiques
15:10-15:40 (30min)
› Distribution of hydrolysis energies by molecular simulation and machine learning
- Aël Cador, Direction de Recherche Fondamentale (CEA)
15:40-15:55 (15min)
15:55 - 16:25 (30min)
Pause café
Forum
16:25 - 17:40 (1h15)
Session 5B
Amphi 250B
Nicolas Galland
› Exploring Chemical Reactivity based on Conceptual DFT and Quantum Chemical Topology coupling
- Julien PILME, Laboratoire de chimie théorique
16:25-16:55 (30min)
› Stable Astatine-211 labeling assisted by charge-shift bonding
- Samuel MADOR, Modélisation Et Spectroscopie
16:55-17:10 (15min)
› 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
17:10-17:25 (15min)
› Perylene Diimide Dyes: Modeling the Molecular Motion of Supra-molecular Aggregates in solution
- Marta Cantina, Laboratoire de Physique et Chimie Théoriques
17:25-17:40 (15min)
17:40 - 18:20 (40min)
Prix Gaston Berthier
Amphi 250B
› 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
17:40-18:20 (40min)
18:20 - 20:30 (2h10)
Session Poster 2
Forum
Avec cocktail dînatoire à 19h
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 6 - Modification of water dynamics under vibrational strong coupling from molecular dynamics simulations
- Jessica Bowles, Laboratoire de chimie théorique
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 9 - Multi-scale molecular dynamics study of the “still” enigmatic protein TSPO
- Julien DIHARCE, Biologie Intégrée du Globule Rouge
18:20-20:30 (2h10)
› 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 (2h10)
› 11 - On the Electrical analogy of the Condensed Linear Response function from CDFT
- Rémi Grincourt, Institut des Sciences Analytiques
18:20-20:30 (2h10)
› 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 (2h10)
› 13 - On the Mechanism of Hydrogen Spillover on Metal-Doped Carbon Materials
- Iker Del Rosal, Modélisation Physique et Chimique (LPCNO)
18:20-20:30 (2h10)
› 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 (2h10)
› 15 - Simulating Attochemistry: Which Dynamics Methods to Use?
- Thierry Tran, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
18:20-20:30 (2h10)
› 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 (2h10)
› 17 - Structural study and diffusion of lithium in materials for LiyMn1.5Ni0.5O4 (LMNO) battery cathodes
-
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 20 - Theoretical investigation of Janus MoSSe/Ga2SSe heterostructures for photocatalytic applications
- Fan YANG, Aix-Marseille University, CNRS, IM2NP
18:20-20:30 (2h10)
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 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 (2h10)
› 26 - UV-Vis spectra of organic dyes: unraveling the sources of band broadening
- Maxime Hodée, Computational Photochemistry Group, KU Leuven
18:20-20:30 (2h10)
› 27 - Velocity adjustment in surface hopping
- Josene Toldo, Aix-Marseille Université, CNRS, ICR, Marseille, France
18:20-20:30 (2h10)
› 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
18:20-20:30 (2h10)
8:45 - 10:10 (1h25)
Session 6A
Amphi 250B
Francesca Ingrosso
› 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
08:45-09:25 (40min)
› Fast calculation of solvation structure and thermodynamics in supercritical CO2
- Antoine Carof, Laboratoire de Physique et Chimie Théoriques UMR 7019
09:25-09:55 (30min)
› Simulating fluorescence: an investigation of triazapentalenes decay pathways
- Thomas Papineau, Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation
09:55-10:10 (15min)
10:10 - 10:40 (30min)
Pause café
Forum
10:40 - 11:55 (1h15)
Session 6B
Amphi 250B
Fabien Cailliez
› Modelling Aqueous Electrolyte with Molecular Density Functional Theory
- Jeanmairet Guillaume, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX
10:40-11:10 (30min)
› Ab initio study of doped NiOOH surfaces for electro-oxidation of organic molecules
- Laureline TREPS, Laboratoire de Chimie, ENS de Lyon
11:10-11:25 (15min)
› 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
11:25-11:40 (15min)
› Enhancing Thermoelectric Efficiency of Organometallic Molecular Junctions by Quantum Interference
- Joseane Santos Almeida, Institut des Sciences Chimiques de Rennes
11:40-11:55 (15min)
12:00 - 13:45 (1h45)
Déjeuner (libre)
13:45 - 19:00 (5h15)
Excursion
20:00 - 23:00 (3h)
Banquet
Restaurant La Couronne
8:45 - 10:10 (1h25)
Session 7A
Amphi 250B
Karine Costuas
› Twists and Turns in Nanocarbon Materials Modelling
- Christopher Ewels, Institut des matériaux Jean Rouxel
08:45-09:25 (40min)
› Advances and Challenges in Modeling Water Clusters and Liquid Water
- Jérôme Cuny, Laboratoire de Chimie et Physique Quantiques
09:25-09:55 (30min)
› 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
09:55-10:10 (15min)
10:10 - 10:40 (30min)
Pause café
Forum
10:40 - 11:55 (1h15)
Session 7B
Amphi 250B
Tangui Le Bahers
› 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
10:40-11:10 (30min)
› Collision-induced dynamics of PAH-water clusters
- Héloïse Leboucher, Laboratoire de Chimie et Physique Quantiques
11:10-11:25 (15min)
› 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]
11:25-11:40 (15min)
› Morphology of Ru nanoparticles at titania-water interface – A computational study
- Joshua SIMS, ENS Lyon
11:40-11:55 (15min)
12:00 - 12:20 (20min)
Clôture
Amphi 250B
