Program > Planning
| Time |
Event |
(+)
|
|
12:00 - 14:10
|
Registration - Registration in the main hall & coffee break (from 1pm, in the "forum") |
|
|
14:10 - 14:30
|
Opening (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
|
Coffee break (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 TheMoSiA (Amphi 250B) |
|
|
20:00 - 22:00
|
Welcome Cocktail (Historial Jeanne D'Arc) |
|
| Time |
Event |
(+)
|
|
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
|
Coffee break (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
|
Lunch |
|
|
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
|
Coffee break (Forum) |
|
|
16:35 - 17:20
|
Round-table around A.I. (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
|
Poster Session 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 |
|
| Time |
Event |
(+)
|
|
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
|
Coffee break (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
|
Lunch |
|
|
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
|
Coffee break (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
|
Gaston Berthier’s Prize (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
|
Poster Session 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 |
|
| Time |
Event |
(+)
|
|
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
|
Coffee break (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
|
Lunch |
|
|
13:45 - 19:00
|
Excursion |
|
|
20:00 - 23:00
|
Banquet (Restaurant La Couronne) |
|
|
Loading...