Program > Planning
| Time |
Event |
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10:00 - 14:20
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Welcome (Hall, Couloir ENSCP) |
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14:20 - 15:00
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Ria Broer - Quantum Theoretical Methods for the Design of Functional Materials (Amphi Friedel) - Ria Broer |
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15:00 - 15:20
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Silvi - Explications chimiques et représentations de la matière en chimie (Amphi Friedel) - Bernard Silvi |
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15:20 - 15:40
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Yanez - Formación espontánea de radicales y generación de esponjas de aniones a través de enlaces de Berilio (Amphi Friedel) - Manuel Yanez |
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15:40 - 16:10
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Coffee Break (Hall, Couloir ENSCP) |
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16:10 - 16:30
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Solà - Baird's rule of aromaticity and antiaromaticity (Amphi Friedel) - Miquel SOLA |
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16:30 - 16:50
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Tchougréeff - De glaciēbus or Deductive Molecular Mechanics of Crystalline Water (Amphi Friedel) - Andrei Tchougréeff |
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16:50 - 18:00
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Round Table (Amphi Friedel) |
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18:00 - 20:00
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Welcome Cocktail - Library ENSCP |
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| Time |
Event |
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09:00 - 09:40
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Scalmani - Noncollinear spins in Density Functional Theory: Ground state formulation and linear response (Amphi Friedel) - Giovanni Scalmani |
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09:40 - 10:00
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Mussard - Fully Internally Contracted Multi-reference Perturbation Theory using Density Matrix Renormalization Group (Amphi Friedel) - Bastien Mussard |
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10:00 - 10:20
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Giovannini - A QM/MM Approach to Chiroptical Properties and Spectroscopies of Aqueous Solutions (Amphi Friedel) - Tommaso Giovannini |
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10:20 - 10:50
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Coffee break (Hall, Couloir ENSCP) |
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10:50 - 11:10
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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 |
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11:10 - 11:30
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Brenner - Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and by ab initio methods (Amphi Friedel) - Valérie Brenner |
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11:30 - 11:50
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Carstensen - Reactive molecular dynamics with ReaxFF: Complex chemical engineering processes simulated at the atomistic level (Amphi Friedel) - Ole Carstensen |
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11:50 - 12:10
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Carbonnière - Vibrational computations beyond the harmonic approximation: from molecules to periodic systems (Amphi Friedel) - Philippe Carbonnière |
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12:10 - 14:20
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Lunch (Déjeuner ) |
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14:20 - 15:00
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Senent Diez - Spectroscopy of relevant non-rigid molecules of astrophysical interest: ethylen glycol and methyl isocyanate (Amphi Friedel) - Maria Luisa Senent Diez |
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15:00 - 15:20
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Toro-Labbé - Some remarks on activation and relaxation processes in chemical relaxations: la merveilleuse équation de Marcus (Amphi Friedel) - Alejandro Toro-Labbé |
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15:20 - 15:40
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Barone - The Virtual Multifrequency Spectrometer: status and perspectives of an undergoing project (Amphi Friedel) - Vincenzo Barone |
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15:40 - 16:10
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Coffee break (Hall, Couloir ENSCP) |
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16:10 - 16:30
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Humbel - Valence bond theory and excited states (Amphi Moissan) - Stéphane Humbel |
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16:10 - 16:30
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Scherlis - Spectroscopy and transport with TDDFT in real time (Amphi Friedel) - Damian Scherlis |
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16:30 - 16:50
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Braïda - Ozone and other 1,3-dipole: toward a quantitative measure of diradical character (Amphi Moissan) - Benoît Braïda |
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16:30 - 16:50
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De La Lande - Simulation of electron dynamics in polarizable environments (Amphi Friedel) - Aurélien de la Lande |
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16:50 - 17:10
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Kalai - Range-separated double-hybrid approximations: inclusion of wavefunction theory at the short-range part (Amphi Moissan) - Caireddine Kalai |
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16:50 - 17:10
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Capobianco - An effective quantum dynamics approach to charge transfer in molecular wires: the hole transfer in DNA (Amphi Friedel) - Amedeo Capobianco |
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17:10 - 17:30
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Simon - Exploration des processus de fragmentation des HAP par dynamique moléculaire/DFTB (Amphi Moissan) - Aude Simon |
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17:10 - 17:30
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Sanz Garcia - Analysing the Density-Based Index Behaviour in Photochemical Reactions within Post-HF and DFT Methods (Amphi Friedel) - Juan Sanz Garcia |
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18:00 - 20:00
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Poster Session (Hall, Couloir ENSCP) |
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| Time |
Event |
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09:00 - 09:40
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Scandolo - Extreme chemistry: simulating the fate of simple molecules at extreme conditions of pressure and temperature (Amphi Friedel) - Sandro Scandolo |
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09:40 - 10:00
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Kellou-Taïri - Ibuprofen and its analogues as COX-1 inhibitors: discrimination of their enantiomers' binding modes using molecular dynamics (Amphi Friedel) - Safia Kellou-Taïri |
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10:00 - 10:20
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Russier - Dipolar effects in magnetic nanoparticle assemblies from Monte Carlo simulations in the framework of effective macro spin models (Amphi Friedel) - Vincent Russier |
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10:20 - 10:50
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Coffee break (Hall, Couloir ENSCP) |
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10:50 - 11:10
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Molinero - Molecular understanding of Ice Nucleation (Amphi Friedel) - Valeria Molinero |
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10:50 - 11:10
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Champagne - Second-order NLO susceptibilities of organic crystals and metal-organic frameworks from a multi-scale numerical simulation approach (Amphi Moissan) - Benoît Champagne |
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11:10 - 11:30
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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 |
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11:10 - 11:30
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Pichierri - Cs+/pi interactions and the capture of environmental radiocesium (Amphi Moissan) - Fabio Picherri |
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11:30 - 11:50
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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 |
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11:30 - 11:50
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Severo Pereira Gomes - Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework (Amphi Moissan) - Andre Severo Pereira Gomes |
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11:50 - 12:10
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Ventura - Correlation consistent versus polarization consistent optimized basis sets in density functional calculations of halogen oxide species (Amphi Friedel) - Oscar Ventura |
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11:50 - 12:10
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Andrae - Low-lying Electronic States of Diatomic Molecules AB (A = Sc - Ni, B=Cu,Ag,Au) (Amphi Moissan) - Dirk Andrae |
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12:20 - 17:30
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Free afternoon |
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20:00 - 22:00
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Conference Dinner: Cruise on the Seine River ("le Zouave") - Dinner Cruise on the Seine River: le Zouave |
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| Time |
Event |
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09:00 - 09:40
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Longo - Quantum Mechanics illuminating experimental results (Amphi Friedel) - Elson Longo |
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09:40 - 10:00
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Sambrano - Theoretical Study of Porous Surfaces Derived from Graphene and Boron Nitride (Amphi Friedel) - Julio Sambrano |
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10:00 - 10:20
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Lacaze-Dufaure - 8-hydroxyquinoline as a 'green' corrosion inhibitor of Al: a DFT study (Amphi Friedel) - Corinne Lacaze-Dufaure |
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10:20 - 10:50
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Coffee break (Hall, Couloir ENSCP) |
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10:50 - 11:10
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Casassa - CRYSTAL17, a code for dealing with huge systems and tiny effects (Amphi Friedel) - Silvia Casassa |
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11:10 - 11:30
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Filhol - Ab initio study of the Solvent-Electrode Interface under electrochemical conditions (Amphi Friedel) - Jean-Sébastien Filhol |
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11:30 - 11:50
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Osorio - Theoretical design of new metal hydrides NiMg3AlH2n -, n = 1-6 (Amphi Friedel) - Edison Osorio |
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11:50 - 12:10
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Lasorne - Diabatic Strategies for Molecular Photodynamics (Amphi Friedel) - Benjamin Lasorne |
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12:20 - 14:20
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Lunch (Déjeuner ) |
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14:20 - 15:00
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Doublet - Conceptual Approaches to High-Energy-Density Materials for Li-Ion Batteries (Amphi Friedel) - Marie-Liesse Doublet |
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15:00 - 15:20
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Cuko - Nanoscale mixing favourability of Titanium and Silicon Oxide materials (Amphi Friedel) - Andi Cuko |
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15:00 - 15:20
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Alary - Etude mécanistique de la photoaquation d'un complexe polypyridylique de ruthénium (Amphi Moissan) - Fabienne Alary |
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15:20 - 15:40
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Rossi Fernández - The adsorption of dopamine on nitrogen-doped graphene: a DFT study (Amphi Friedel) - Anna Cecilia Rossi Fernández |
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15:20 - 15:40
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Malherbe - Phase transition and dynamics of a confined colloidal mixture in an external field: a simulation study (Amphi Moissan) - Jean-Guillaume Malherbe |
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15:40 - 16:10
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Coffee break (Hall, Couloir ENSCP) |
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16:10 - 16:30
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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 |
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16:10 - 16:30
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Herrera - Chemical Reactivity: Undertstanding Reaction Mechanisms from The Reaction Force and The Reaction Electronic Flux Perspective (Amphi Moissan) - Barbara Herrera |
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16:30 - 16:50
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Zhu - Caractérisation d'interactions 3-centres/2-électrons pour le stockage de l'hydrogène (Amphi Friedel) - Jingwen Zhu |
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16:30 - 16:50
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Rodriguez-Mayorga - Breaking bonds from an intracule perspective (Amphi Moissan) - Mauricio Rodriguez-Mayorga |
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16:50 - 17:10
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Contreras-Garcia - A new model for reference densities (Amphi Friedel) - Julia Contreras-Garcia |
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16:50 - 17:10
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Gonzalez-Navarrete - Curly Arrows, Electron Flow and Reaction Mechanisms from the Perspective of the Bonding Evolution Theory (Amphi Moissan) - Patricio Gonzalez-Navarrete |
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17:10 - 17:30
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Frison - Décrire la structure électronique de radicaux obtenus après réduction; un challenge pour la DFT (Amphi Friedel) - Gilles Frison |
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17:10 - 17:30
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Miscione - A Combined Computational-Experimental Study of the Intramolecular Oxa-Michael Reaction on α,β-dehydroamino Acid Esters (Amphi Moissan) - Gian Pietro Miscione |
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18:00 - 20:00
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Poster Session (Hall, Couloir ENSCP) |
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| Time |
Event |
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09:00 - 09:40
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Fernandes - Recent Advances in Enzymatic Reaction Mechanisms and Structural Proteomics (Amphi Friedel) - Pedro Fernandes |
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09:40 - 10:00
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Tielens - DFT-based studies of bio/biological materials (Amphi Friedel) - Frédérik Tielens |
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10:00 - 10:20
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Beltran - Isostructural second-order phase transition of beta-Bi2O3 at high pressures (Amphi Friedel) - Armando Beltran |
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10:20 - 10:50
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Coffee break (Hall, Couloir ENSCP) |
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10:50 - 11:10
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Moliner - Estudios teóricos sobre el origen de la eficiencia catalítica de las enzimas (Amphi Friedel) - Vicent Moliner |
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11:10 - 11:30
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Gresh - Séparabilité, non-additivité et anisotropie des potentiels de mécanique/dynamique moléculaires polarisables (Amphi Friedel) - Nohad Gresh |
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11:30 - 11:50
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Coitino - Local Environments Modulating Cysteine pKa and Reactivity towards Oxidation by Hydrogen Peroxide (Amphi Friedel) - Elena Laura Coitino |
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11:50 - 12:10
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E Alikhani - Closing Chitel 2917 (Amphi Friedel) - Esmaïl Alikhani |
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