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lundi 3 juillet 2017
| Heures | événement | |
| 10:00 - 14:20 | Accueil (Hall, Couloir ENSCP) | |
| 14:20 - 15:00 | Ria Broer - Quantum Theoretical Methods for the Design of Functional Materials (Amphi Friedel) - Ria Broer | |
| 15:00 - 15:20 | Silvi - Explications chimiques et représentations de la matière en chimie (Amphi Friedel) - Bernard Silvi | |
| 15:20 - 15:40 | Yanez - Formación espontánea de radicales y generación de esponjas de aniones a través de enlaces de Berilio (Amphi Friedel) - Manuel Yanez | |
| 15:40 - 16:10 | Pause Café (Hall, Couloir ENSCP) | |
| 16:10 - 16:30 | Solà - Baird's rule of aromaticity and antiaromaticity (Amphi Friedel) - Miquel SOLA | |
| 16:30 - 16:50 | Tchougréeff - De glaciēbus or Deductive Molecular Mechanics of Crystalline Water (Amphi Friedel) - Andrei Tchougréeff | |
| 16:50 - 18:00 | Table Ronde (Amphi Friedel) | |
| 18:00 - 20:00 | Cocktail de bienvenue - Bibliothèque ENSCP |
mardi 4 juillet 2017
| Heures | événement | |
| 09:00 - 09:40 | Scalmani - Teoria del Funzionale della Densita' e spin non collineari: formulazione dello stato fondamentale e della risposta lineare (Amphi Friedel) - Giovanni Scalmani | |
| 09:40 - 10:00 | Mussard - Fully Internally Contracted Multi-reference Perturbation Theory using Density Matrix Renormalization Group (Amphi Friedel) - Bastien Mussard | |
| 10:00 - 10:20 | Giovannini - A QM/MM Approach to Chiroptical Properties and Spectroscopies of Aqueous Solutions (Amphi Friedel) - Tommaso Giovannini | |
| 10:20 - 10:50 | Pause café (Hall, Couloir ENSCP) | |
| 10:50 - 11:10 | Santoro - A Novel Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: pipi*/npi* Decay of Thymine in Water (Amphi Friedel) - Fabrizio Santoro | |
| 11:10 - 11:30 | Brenner - Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and by ab initio methods. (Amphi Friedel) - Valérie Brenner | |
| 11:30 - 11:50 | Carstensen - Reactive molecular dynamics with ReaxFF: Complex chemical engineering processes simulated at the atomistic level (Amphi Friedel) - Ole Carstensen | |
| 11:50 - 12:10 | Carbonnière - Vibrational computations beyond the harmonic approximation: from molecules to periodic systems (Amphi Friedel) - Philippe Carbonnière | |
| 12:10 - 14:20 | Déjeuner (Déjeuner ) | |
| 14:20 - 15:00 | Senent Diez - Spectroscopy of relevant non-rigid molecules of astrophysical interest: ethylen glycol and methyl isocyanate (Amphi Friedel) - Maria Luisa Senent Diez | |
| 15:00 - 15:20 | Toro-Labbé - Some remarks on activation and relaxation processes in chemical relaxations: la merveilleuse équation de Marcus (Amphi Friedel) - Alejandro Toro-Labbé | |
| 15:20 - 15:40 | Barone - The Virtual Multifrequency Spectrometer: status and perspectives of an undergoing project (Amphi Friedel) - Vincenzo Barone | |
| 15:40 - 16:10 | Pause café (Hall, Couloir ENSCP) | |
| 16:10 - 16:30 | Humbel - Valence bond theory and excited states (Amphi Moissan) - Stéphane Humbel | |
| 16:10 - 16:30 | Scherlis - Spectroscopy and transport with TDDFT in real time (Amphi Friedel) - Damian Scherlis | |
| 16:30 - 16:50 | Braïda - Ozone and other 1,3-dipole: toward a quantitative measure of diradical character (Amphi Moissan) - Benoît Braïda | |
| 16:30 - 16:50 | De La Lande - Simulation of electron dynamics in polarizable environments (Amphi Friedel) - Aurélien de la Lande | |
| 16:50 - 17:10 | Kalai - Range-separated double-hybrid approximations: inclusion of wavefunction theory at the short-range part (Amphi Moissan) - Caireddine Kalai | |
| 16:50 - 17:10 | Capobianco - An effective quantum dynamics approach to charge transfer in molecular wires: the hole transfer in DNA (Amphi Friedel) - Amedeo Capobianco | |
| 17:10 - 17:30 | Simon - Exploration des processus de fragmentation des HAP par dynamique moléculaire/DFTB (Amphi Moissan) - Aude Simon | |
| 17:10 - 17:30 | Sanz Garcia - Analysing the Density-Based Index Behaviour in Photochemical Reactions within Post-HF and DFT Methods (Amphi Friedel) - Juan Sanz Garcia | |
| 18:00 - 20:00 | Session Affiches (Hall, Couloir ENSCP) |
mercredi 5 juillet 2017
| Heures | événement | |
| 09:00 - 09:40 | Scandolo - Usque ad sidera, usque ad inferos (in silico) (Amphi Friedel) - Sandro Scandolo | |
| 09:40 - 10:00 | Kellou-Taïri - Ibuprofen and its analogues as COX-1 inhibitors: discrimination of their enantiomers' binding modes using molecular dynamics (Amphi Friedel) - Safia Kellou-Taïri | |
| 10:00 - 10:20 | Russier - Dipolar effects in magnetic nanoparticle assemblies from Monte Carlo simulations in the framework of effective macro spin models (Amphi Friedel) - Vincent Russier | |
| 10:20 - 10:50 | Pause café (Hall, Couloir ENSCP) | |
| 10:50 - 11:10 | Molinero - Molecular understanding of Ice Nucleation (Amphi Friedel) - Valeria Molinero | |
| 10:50 - 11:10 | Champagne - Second-order NLO susceptibilities of organic crystals and metal-organic frameworks from a multi-scale numerical simulation approach (Amphi Moissan) - Benoît Champagne | |
| 11:10 - 11:30 | Merlino - Computational insights on the molecular basis of the inhibition of Prostaglandin Endoperoxide H Synthase 2 (PGHS-2 or COX-2) activity by nitroarachidonate (Amphi Friedel) - Alicia Merlino | |
| 11:10 - 11:30 | Pichierri - Cs+/pi interactions and the capture of environmental radiocesium (Amphi Moissan) - Fabio Picherri | |
| 11:30 - 11:50 | Quertinmont - Assessing Density Functional Theory Approaches for Predicting the Structure and Relative Energy of Salicylideneaniline Molecular Switches in the Solid State (Amphi Friedel) - Jean Quertinmont | |
| 11:30 - 11:50 | Gomes - Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework (Amphi Moissan) - Andre Severo Pereira Gomes | |
| 11:50 - 12:10 | Ventura - Correlation consistent versus polarization consistent optimized basis sets in density functional calculations of halogen oxide species (Amphi Friedel) - Oscar Ventura | |
| 11:50 - 12:10 | Andrae - Low-lying Electronic States of Diatomic Molecules AB (A = Sc - Ni, B=Cu,Ag,Au) (Amphi Moissan) - Dirk Andrae | |
| 12:20 - 17:30 | Après-midi libre | |
| 20:00 - 22:00 | Dîner de Gala : Croisière sur la Seine (bateau "le Zouave") - Dîner Croisière sur la Seine : bateau le Zouave |
jeudi 6 juillet 2017
| Heures | événement | |
| 09:00 - 09:40 | Longo - Quantum Mechanics illuminating experimental results (Amphi Friedel) - Elson Longo | |
| 09:40 - 10:00 | Sambrano - Theoretical Study of Porous Surfaces Derived from Graphene and Boron Nitride (Amphi Friedel) - Julio Sambrano | |
| 10:00 - 10:20 | Lacaze-Dufaure - 8-hydroxyquinoline as a 'green' corrosion inhibitor of Al: a DFT study (Amphi Friedel) - Corinne Lacaze-Dufaure | |
| 10:20 - 10:50 | Pause café (Hall, Couloir ENSCP) | |
| 10:50 - 11:10 | Casassa - CRYSTAL17, a code for dealing with huge systems and tiny effects (Amphi Friedel) - Silvia Casassa | |
| 11:10 - 11:30 | Filhol - Ab initio study of the Solvent-Electrode Interface under electrochemical conditions (Amphi Friedel) - Jean-Sébastien Filhol | |
| 11:30 - 11:50 | Osorio - Theoretical design of new metal hydrides NiMg3AlH2n -, n = 1-6 (Amphi Friedel) - Edison Osorio | |
| 11:50 - 12:10 | Lasorne - Diabatic Strategies for Molecular Photodynamics (Amphi Friedel) - Benjamin Lasorne | |
| 12:20 - 14:20 | Déjeuner (Déjeuner ) | |
| 14:20 - 15:00 | Doublet - Conceptual Approaches to High-Energy-Density Materials for Li-Ion Batteries (Amphi Friedel) - Marie-Liesse Doublet | |
| 15:00 - 15:20 | Cuko - Nanoscale mixing favourability of Titanium and Silicon Oxide materials (Amphi Friedel) - Andi Cuko | |
| 15:00 - 15:20 | Alary - Etude mécanistique de la photoaquation d'un complexe polypyridylique de ruthénium (Amphi Moissan) - Fabienne Alary | |
| 15:20 - 15:40 | Rossi Fernández - The adsorption of dopamine on nitrogen-doped graphene: a DFT study (Amphi Friedel) - Anna Cecilia Rossi Fernández | |
| 15:20 - 15:40 | Malherbe - Phase transition and dynamics of a confined colloidal mixture in an external field: a simulation study (Amphi Moissan) - Jean-Guillaume Malherbe | |
| 15:40 - 16:10 | Pause café (Hall, Couloir ENSCP) | |
| 16:10 - 16:30 | Sicilia - Theoretical studies on the mechanism of ammonia borane and amine–borane dehydrogenation by precious and non-precious transition metal-based catalysts (Amphi Friedel) - Emilia Sicilia | |
| 16:10 - 16:30 | Herrera - Chemical Reactivity: Undertstanding Reaction Mechanisms from The Reaction Force and The Reaction Electronic Flux Perspective (Amphi Moissan) - Barbara Herrera | |
| 16:30 - 16:50 | Zhu - Caractérisation d'interactions 3-centres/2-électrons pour le stockage de l'hydrogène (Amphi Friedel) - Jingwen Zhu | |
| 16:30 - 16:50 | Rodriguez-Mayorga - Breaking bonds from an intracule perspective (Amphi Moissan) - Mauricio Rodriguez-Mayorga | |
| 16:50 - 17:10 | Contreras-Garcia - A new model for reference densities (Amphi Friedel) - Julia Contreras-Garcia | |
| 16:50 - 17:10 | Gonzalez-Navarrete - Curly Arrows, Electron Flow and Reaction Mechanisms from the Perspective of the Bonding Evolution Theory (Amphi Moissan) - Patricio Gonzalez-Navarrete | |
| 17:10 - 17:30 | Frison - Décrire la structure électronique de radicaux obtenus après réduction; un challenge pour la DFT (Amphi Friedel) - Gilles Frison | |
| 17:10 - 17:30 | Miscione - A Combined Computational-Experimental Study of the Intramolecular Oxa-Michael Reaction on α,β-dehydroamino Acid Esters (Amphi Moissan) - Gian Pietro Miscione | |
| 18:00 - 20:00 | Session Affiches (Hall, Couloir ENSCP) |
vendredi 7 juillet 2017
| Heures | événement | |
| 09:00 - 09:40 | Fernandes - Recent Advances in Enzymatic Reaction Mechanisms and Structural Proteomics (Amphi Friedel) - Pedro Fernandes | |
| 09:40 - 10:00 | Tielens - DFT-based studies of bio/biological materials (Amphi Friedel) - Frédérik Tielens | |
| 10:00 - 10:20 | Beltran - Isostructural second-order phase transition of beta-Bi2O3 at high pressures (Amphi Friedel) - Armando Beltran | |
| 10:20 - 10:50 | Pause café (Hall, Couloir ENSCP) | |
| 10:50 - 11:10 | Moliner - Estudios teóricos sobre el origen de la eficiencia catalítica de las enzimas (Amphi Friedel) - Vicent Moliner | |
| 11:10 - 11:30 | Gresh - Séparabilité, non-additivité et anisotropie des potentiels de mécanique/dynamique moléculaires polarisables (Amphi Friedel) - Nohad Gresh | |
| 11:30 - 11:50 | Coitino - Local Environments Modulating Cysteine pKa and Reactivity towards Oxidation by Hydrogen Peroxide (Amphi Friedel) - Elena Laura Coitino | |
| 11:50 - 12:10 | E Alikhani - Clôture Chitel 2017 (Amphi Friedel) - Esmaïl Alikhani |
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