Planning
| Time |
Event |
(+)
|
|
09:00 - 10:00
|
Welcome - Welcome |
|
|
10:00 - 12:20
|
Energy and Solids (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 10:00 - 11:00 |
› Multi-scale models to study dynamics and confinement in nanoporous carbons for energy storage applications - Céline Merlet, Centre interuniversitaire de recherche et d'íngenierie des matériaux |
|
| 11:00 - 11:20 |
› H2 dissociation on CeO2 surfaces: reducible vs non-reducible - Olivier Matz, Laboratoire de chimie théorique |
|
| 11:20 - 11:40 |
› Electron Transfer in Organic Materials - Antoine Carof, PASTEUR |
|
| 11:40 - 12:00 |
› Energie Bleue et désalinisation de l'eau : de la simulation moléculaire aux modèles continus - Nidhal GANFOUD, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
|
| 12:00 - 12:20 |
› Extracting 3d (Number, Charge And Polarisation)- Densities By Use Of A Reduced Variance Method - Samuel Coles, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
|
|
12:20 - 14:00
|
Lunch break |
|
|
14:00 - 15:20
|
Biology (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 14:00 - 14:20 |
› Advancing multi-scale simulation methods for biological membrane systems with applications to confined environments and membrane fusion - Astrid Brandner, Laboratoire de Biochimie Théorique - Institut de Biologie Physico-Chimique |
|
| 14:20 - 14:40 |
› Effect of Different Activation Methods on CID: Experiments and Chemical Dynamics Simulations on the L-Cysteine Sulfate Anion. - Veronica Macaluso, LAMBE, CNRS, Université Paris Saclay |
|
| 14:40 - 15:00 |
› On the effects of learning control in the competition between cancer cells and immune system cells - Leon Masurel, Laboratoire de Physique Théorique de la Matière Condensée |
|
| 15:00 - 15:20 |
› AMOEBA Polarizable Force Field Parameters for the HEME Cofactor in the Ferrous and Ferric Forms - Xiaojing Wu |
|
|
15:20 - 15:40
|
Coffee break |
|
|
15:40 - 17:00
|
Solids (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 15:40 - 16:00 |
› Predicting auxeticity of zeolitic structures - Romain Gaillac, Chimie ParisTech, Paris-Saclay Research Center, Air Liquide |
|
| 16:00 - 16:20 |
› Optimization of fluorescence oscillations in a complexation-isomerization system - Agnès Pellissier-Tanon, Sorbonne Universités, PASTEUR, UMR 8640 PASTEUR |
|
| 16:20 - 16:40 |
› Exploring potential energy surface of Ti/SiO2 nanoparticles - Andi Cuko, Laboratoire de chimie théorique, Universitat de Barcelona |
|
|
17:00 - 17:20
|
Coffee Break |
|
|
17:20 - 18:20
|
Electrochemistry (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 17:20 - 17:40 |
› Finite fields methods for the study of electrochemical systems by molecular dynamics simulations - Thomas Dufils, PHysicochimie des Electrolytes et Nanosystèmes InterfaciauX |
|
| 17:40 - 18:00 |
› Molecular Dynamics Simulation Study of Graphene-Based Supercapacitors Combined with Ionic Liquid Electrolytes - Trinidad Méndez Morales, Réseau sur le Stockage Electrochimique de l'Energie (RS2E), PHENIX Laboratoire, Maison de la Simulation - CEA |
|
| 18:00 - 18:20 |
› Etude théorique de « photoswitch » dans des environnements complexes : vers la conception d'actuateurs photoactifs - Laura Le Bras, Institut de Recherche de Chimie Paris |
|
| Time |
Event |
(+)
|
|
09:00 - 10:40
|
Methods (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 09:00 - 09:20 |
› Monitoring excited state evolution with the aid of density based indexes - Maschietto Federica, Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL |
|
| 09:20 - 09:40 |
› Le Rôle des Index Basés sur la Densité Électronique dans les Optimisations de Géométries Moléculaires - Juan SANZ GARCIA, Ecole Nationale Supérieure de Chimie de Paris- Chimie ParisTech-PSL |
|
| 09:40 - 10:00 |
› Probing Covalency in Actinide Complexes with the help of Magnetic Properties - Frédéric Gendron, Institut des Sciences Chimiques de Rennes |
|
| 10:00 - 10:20 |
› CALCULATION OF POTENTIAL OF MEAN FORCE: INCLUSION COMPLEXATION OF AZOBENZENE BY CALIXARENESULFONATES AND CYCLODEXTRINS - Ludovic Garnier, Institut de Chimie de Clermont-Ferrand - Clermont Auvergne |
|
|
10:20 - 10:40
|
Coffee break |
|
|
10:40 - 12:20
|
Catalysis (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 10:40 - 11:00 |
› ATOMIC SCATTERING OF H AND N ON W(100): INSIGHTS INTO THE DIFFERENTS TRAPPING MECHANISMS - Cesar Ibarguen Becerra, Theoretical Chemistry & Modeling Group- ISM Bordeaux - Cédric Crespos, Institut des Sciences Moléculaires - Pascal Larrégaray, Institut des Sciences Moléculaires |
|
| 11:00 - 11:20 |
› Mécanismes et sélectivités de la réaction de silylzincation d'alcynes : étude théorique - Frédéric Guégan, Laboratoire de chimie théorique |
|
| 11:20 - 11:40 |
› Searching for New Borondifluoride Beta-diketonate Complexes with Enhanced Absorption-Emission Properties using ab initio Tools - Miguel Ponce-Vargas, Université Paris-Est Marne-la-Vallée |
|
| 11:40 - 12:00 |
› SFG signals at charged mineral-water interfaces: χ(3)(ω) contributions and how to use them for unraveling interfacial structures - Daria Ruth Galimberti, Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement |
|
| 12:00 - 12:20 |
› Structure-Properties relationships in substituted, thermoelectric tetrahedrites - H Yang |
|
|
12:20 - 14:00
|
Lunch |
|
|
14:00 - 15:20
|
Methods (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 14:00 - 15:00 |
› Unified formulation of the fundamental and optical gap problems in density-functional theory for ensembles - Emmanuel Fromager, Laboratoire de Chimie Quantique |
|
| 15:00 - 15:20 |
› Thermodynamic properties study of U1-yPuyO2 MOX fuel using classical molecular Monte Carlo simulation method - Cyrille TAKOUKAM TAKOUNDJOU, CEA Tech PACA |
|
|
15:20 - 15:40
|
Coffee break |
|
|
15:40 - 17:00
|
Water interfaces (Salle Jean Jaurès, 24 rue Lhomond) |
(+)
|
| 15:40 - 16:00 |
› Computing the solid/liquid surface tension for anisotropic systems using atomistic simulations - Thibaud Dreher, Institut de Chimie de Clermont-Ferrand - Clermont Auvergne, Commissariat à l'Energie Atomique et aux Energies Alternatives [Arpajon] |
|
| 16:00 - 16:20 |
› Accelerating chemical reactions at aqueous interfaces: ‘on-water' catalysis - Stephanie Essafi, Ecole Normale Superieure |
|
| 16:40 - 17:00 |
› Active sieving : from flapping nano-doors to vibrating nanotubes - Sophie Marbach, Ecole Normale Supérieure |
|
|
