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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	Welcome 10:00 - 14:20 (4h20) Welcome Hall, Couloir ENSCP Ria Broer - Quantum Theoretical Methods for the Design of Functional Materials 14:20 - 15:00 (40min) Ria Broer - Quantum Theoretical Methods for the Design of Functional Materials Amphi Friedel Ria Broer Silvi - Explications chimiques et représentations de la matière en chimie 15:00 - 15:20 (20min) Silvi - Explications chimiques et représentations de la matière en chimie Amphi Friedel Bernard Silvi Yanez - Formación espontánea de radicales y generación de esponjas de aniones a través de enlaces de Berilio 15:20 - 15:40 (20min) Yanez - Formación espontánea de radicales y generación de esponjas de aniones a través de enlaces de Berilio Amphi Friedel Manuel Yanez Coffee Break 15:40 - 16:10 (30min) Coffee Break Hall, Couloir ENSCP Solà - Baird's rule of aromaticity and antiaromaticity 16:10 - 16:30 (20min) Solà - Baird's rule of aromaticity and antiaromaticity Amphi Friedel Miquel SOLA Tchougréeff - De glaciēbus or Deductive Molecular Mechanics of Crystalline Water 16:30 - 16:50 (20min) Tchougréeff - De glaciēbus or Deductive Molecular Mechanics of Crystalline Water Amphi Friedel Andrei Tchougréeff Round Table 16:50 - 18:00 (1h10) Round Table Amphi Friedel Welcome Cocktail 18:00 - 20:00 (2h) Welcome Cocktail	Scalmani - Noncollinear spins in Density Functional Theory: Ground state formulation and linear response 9:00 - 9:40 (40min) Scalmani - Noncollinear spins in Density Functional Theory: Ground state formulation and linear response Amphi Friedel Giovanni Scalmani Mussard - Fully Internally Contracted Multi-reference Perturbation Theory using Density Matrix Renormalization Group 9:40 - 10:00 (20min) Mussard - Fully Internally Contracted Multi-reference Perturbation Theory using Density Matrix Renormalization Group Amphi Friedel Bastien Mussard Giovannini - A QM/MM Approach to Chiroptical Properties and Spectroscopies of Aqueous Solutions 10:00 - 10:20 (20min) Giovannini - A QM/MM Approach to Chiroptical Properties and Spectroscopies of Aqueous Solutions Amphi Friedel Tommaso Giovannini Coffee break 10:20 - 10:50 (30min) Coffee break Hall, Couloir ENSCP Santoro - A Novel Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: pipi/npi Decay of Thymine in Water 10:50 - 11:10 (20min) 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 Brenner - Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and by ab initio methods 11:10 - 11:30 (20min) Brenner - Excited states deactivation in model proteins chains: Nonadiabatic dynamics simulations and by ab initio methods Amphi Friedel Valérie Brenner Carstensen - Reactive molecular dynamics with ReaxFF: Complex chemical engineering processes simulated at the atomistic level 11:30 - 11:50 (20min) Carstensen - Reactive molecular dynamics with ReaxFF: Complex chemical engineering processes simulated at the atomistic level Amphi Friedel Ole Carstensen Carbonnière - Vibrational computations beyond the harmonic approximation: from molecules to periodic systems 11:50 - 12:10 (20min) Carbonnière - Vibrational computations beyond the harmonic approximation: from molecules to periodic systems Amphi Friedel Philippe Carbonnière Lunch 12:10 - 14:20 (2h10) Lunch Déjeuner Senent Diez - Spectroscopy of relevant non-rigid molecules of astrophysical interest: ethylen glycol and methyl isocyanate 14:20 - 15:00 (40min) Senent Diez - Spectroscopy of relevant non-rigid molecules of astrophysical interest: ethylen glycol and methyl isocyanate Amphi Friedel Maria Luisa Senent Diez Toro-Labbé - Some remarks on activation and relaxation processes in chemical relaxations: la merveilleuse équation de Marcus 15:00 - 15:20 (20min) Toro-Labbé - Some remarks on activation and relaxation processes in chemical relaxations: la merveilleuse équation de Marcus Amphi Friedel Alejandro Toro-Labbé Barone - The Virtual Multifrequency Spectrometer: status and perspectives of an undergoing project 15:20 - 15:40 (20min) Barone - The Virtual Multifrequency Spectrometer: status and perspectives of an undergoing project Amphi Friedel Vincenzo Barone Coffee break 15:40 - 16:10 (30min) Coffee break Hall, Couloir ENSCP Humbel - Valence bond theory and excited states Scherlis - Spectroscopy and transport with TDDFT in real time 16:10 - 16:30 (20min) Humbel - Valence bond theory and excited states Amphi Moissan Stéphane Humbel 16:10 - 16:30 (20min) Scherlis - Spectroscopy and transport with TDDFT in real time Amphi Friedel Damian Scherlis Braïda - Ozone and other 1,3-dipole: toward a quantitative measure of diradical character De La Lande - Simulation of electron dynamics in polarizable environments 16:30 - 16:50 (20min) Braïda - Ozone and other 1,3-dipole: toward a quantitative measure of diradical character Amphi Moissan Benoît Braïda 16:30 - 16:50 (20min) De La Lande - Simulation of electron dynamics in polarizable environments Amphi Friedel Aurélien de la Lande Kalai - Range-separated double-hybrid approximations: inclusion of wavefunction theory at the short-range part Capobianco - An effective quantum dynamics approach to charge transfer in molecular wires: the hole transfer in DNA 16:50 - 17:10 (20min) Kalai - Range-separated double-hybrid approximations: inclusion of wavefunction theory at the short-range part Amphi Moissan Caireddine Kalai 16:50 - 17:10 (20min) Capobianco - An effective quantum dynamics approach to charge transfer in molecular wires: the hole transfer in DNA Amphi Friedel Amedeo Capobianco Simon - Exploration des processus de fragmentation des HAP par dynamique moléculaire/DFTB Sanz Garcia - Analysing the Density-Based Index Behaviour in Photochemical Reactions within Post-HF and DFT Methods 17:10 - 17:30 (20min) Simon - Exploration des processus de fragmentation des HAP par dynamique moléculaire/DFTB Amphi Moissan Aude Simon 17:10 - 17:30 (20min) Sanz Garcia - Analysing the Density-Based Index Behaviour in Photochemical Reactions within Post-HF and DFT Methods Amphi Friedel Juan Sanz Garcia Poster Session 18:00 - 20:00 (2h) Poster Session Hall, Couloir ENSCP	Scandolo - Extreme chemistry: simulating the fate of simple molecules at extreme conditions of pressure and temperature 9:00 - 9:40 (40min) Scandolo - Extreme chemistry: simulating the fate of simple molecules at extreme conditions of pressure and temperature Amphi Friedel Sandro Scandolo Kellou-Taïri - Ibuprofen and its analogues as COX-1 inhibitors: discrimination of their enantiomers' binding modes using molecular dynamics 9:40 - 10:00 (20min) Kellou-Taïri - Ibuprofen and its analogues as COX-1 inhibitors: discrimination of their enantiomers' binding modes using molecular dynamics Amphi Friedel Safia Kellou-Taïri Russier - Dipolar effects in magnetic nanoparticle assemblies from Monte Carlo simulations in the framework of effective macro spin models 10:00 - 10:20 (20min) Russier - Dipolar effects in magnetic nanoparticle assemblies from Monte Carlo simulations in the framework of effective macro spin models Amphi Friedel Vincent Russier Coffee break 10:20 - 10:50 (30min) Coffee break Hall, Couloir ENSCP Molinero - Molecular understanding of Ice Nucleation Champagne - Second-order NLO susceptibilities of organic crystals and metal-organic frameworks from a multi-scale numerical simulation approach 10:50 - 11:10 (20min) Molinero - Molecular understanding of Ice Nucleation Amphi Friedel Valeria Molinero 10:50 - 11:10 (20min) Champagne - Second-order NLO susceptibilities of organic crystals and metal-organic frameworks from a multi-scale numerical simulation approach Amphi Moissan Benoît Champagne Merlino - Computational insights on the molecular basis of the inhibition of Prostaglandin Endoperoxide H Synthase 2 (PGHS-2 or COX-2) activity by nitroarachidonate Pichierri - Cs+/pi interactions and the capture of environmental radiocesium 11:10 - 11:30 (20min) 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 (20min) Pichierri - Cs+/pi interactions and the capture of environmental radiocesium Amphi Moissan Fabio Picherri Quertinmont - Assessing Density Functional Theory Approaches for Predicting the Structure and Relative Energy of Salicylideneaniline Molecular Switches in the Solid State Severo Pereira Gomes - Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework 11:30 - 11:50 (20min) 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 (20min) Severo Pereira Gomes - Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework Amphi Moissan Andre Severo Pereira Gomes Ventura - Correlation consistent versus polarization consistent optimized basis sets in density functional calculations of halogen oxide species Andrae - Low-lying Electronic States of Diatomic Molecules AB (A = Sc - Ni, B=Cu,Ag,Au) 11:50 - 12:10 (20min) 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 (20min) Andrae - Low-lying Electronic States of Diatomic Molecules AB (A = Sc - Ni, B=Cu,Ag,Au) Amphi Moissan Dirk Andrae Free afternoon 12:20 - 17:30 (5h10) Free afternoon Conference Dinner: Cruise on the Seine River ("le Zouave") 20:00 - 22:00 (2h) Conference Dinner: Cruise on the Seine River ("le Zouave")	Longo - Quantum Mechanics illuminating experimental results 9:00 - 9:40 (40min) Longo - Quantum Mechanics illuminating experimental results Amphi Friedel Elson Longo Sambrano - Theoretical Study of Porous Surfaces Derived from Graphene and Boron Nitride 9:40 - 10:00 (20min) Sambrano - Theoretical Study of Porous Surfaces Derived from Graphene and Boron Nitride Amphi Friedel Julio Sambrano Lacaze-Dufaure - 8-hydroxyquinoline as a 'green' corrosion inhibitor of Al: a DFT study 10:00 - 10:20 (20min) Lacaze-Dufaure - 8-hydroxyquinoline as a 'green' corrosion inhibitor of Al: a DFT study Amphi Friedel Corinne Lacaze-Dufaure Coffee break 10:20 - 10:50 (30min) Coffee break Hall, Couloir ENSCP Casassa - CRYSTAL17, a code for dealing with huge systems and tiny effects 10:50 - 11:10 (20min) Casassa - CRYSTAL17, a code for dealing with huge systems and tiny effects Amphi Friedel Silvia Casassa Filhol - Ab initio study of the Solvent-Electrode Interface under electrochemical conditions 11:10 - 11:30 (20min) Filhol - Ab initio study of the Solvent-Electrode Interface under electrochemical conditions Amphi Friedel Jean-Sébastien Filhol Osorio - Theoretical design of new metal hydrides NiMg3AlH2n -, n = 1-6 11:30 - 11:50 (20min) Osorio - Theoretical design of new metal hydrides NiMg3AlH2n -, n = 1-6 Amphi Friedel Edison Osorio Lasorne - Diabatic Strategies for Molecular Photodynamics 11:50 - 12:10 (20min) Lasorne - Diabatic Strategies for Molecular Photodynamics Amphi Friedel Benjamin Lasorne Lunch 12:20 - 14:20 (2h) Lunch Déjeuner Doublet - Conceptual Approaches to High-Energy-Density Materials for Li-Ion Batteries 14:20 - 15:00 (40min) Doublet - Conceptual Approaches to High-Energy-Density Materials for Li-Ion Batteries Amphi Friedel Marie-Liesse Doublet Cuko - Nanoscale mixing favourability of Titanium and Silicon Oxide materials Alary - Etude mécanistique de la photoaquation d'un complexe polypyridylique de ruthénium 15:00 - 15:20 (20min) Cuko - Nanoscale mixing favourability of Titanium and Silicon Oxide materials Amphi Friedel Andi Cuko 15:00 - 15:20 (20min) Alary - Etude mécanistique de la photoaquation d'un complexe polypyridylique de ruthénium Amphi Moissan Fabienne Alary Rossi Fernández - The adsorption of dopamine on nitrogen-doped graphene: a DFT study Malherbe - Phase transition and dynamics of a confined colloidal mixture in an external field: a simulation study 15:20 - 15:40 (20min) Rossi Fernández - The adsorption of dopamine on nitrogen-doped graphene: a DFT study Amphi Friedel Anna Cecilia Rossi Fernández 15:20 - 15:40 (20min) Malherbe - Phase transition and dynamics of a confined colloidal mixture in an external field: a simulation study Amphi Moissan Jean-Guillaume Malherbe Coffee break 15:40 - 16:10 (30min) Coffee break Hall, Couloir ENSCP Sicilia - Theoretical studies on the mechanism of ammonia borane and amine–borane dehydrogenation by precious and non-precious transition metal-based catalysts Herrera - Chemical Reactivity: Undertstanding Reaction Mechanisms from The Reaction Force and The Reaction Electronic Flux Perspective 16:10 - 16:30 (20min) 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 (20min) Herrera - Chemical Reactivity: Undertstanding Reaction Mechanisms from The Reaction Force and The Reaction Electronic Flux Perspective Amphi Moissan Barbara Herrera Zhu - Caractérisation d'interactions 3-centres/2-électrons pour le stockage de l'hydrogène Rodriguez-Mayorga - Breaking bonds from an intracule perspective 16:30 - 16:50 (20min) Zhu - Caractérisation d'interactions 3-centres/2-électrons pour le stockage de l'hydrogène Amphi Friedel Jingwen Zhu 16:30 - 16:50 (20min) Rodriguez-Mayorga - Breaking bonds from an intracule perspective Amphi Moissan Mauricio Rodriguez-Mayorga Contreras-Garcia - A new model for reference densities Gonzalez-Navarrete - Curly Arrows, Electron Flow and Reaction Mechanisms from the Perspective of the Bonding Evolution Theory 16:50 - 17:10 (20min) Contreras-Garcia - A new model for reference densities Amphi Friedel Julia Contreras-Garcia 16:50 - 17:10 (20min) Gonzalez-Navarrete - Curly Arrows, Electron Flow and Reaction Mechanisms from the Perspective of the Bonding Evolution Theory Amphi Moissan Patricio Gonzalez-Navarrete Frison - Décrire la structure électronique de radicaux obtenus après réduction; un challenge pour la DFT Miscione - A Combined Computational-Experimental Study of the Intramolecular Oxa-Michael Reaction on α,β-dehydroamino Acid Esters 17:10 - 17:30 (20min) Frison - Décrire la structure électronique de radicaux obtenus après réduction; un challenge pour la DFT Amphi Friedel Gilles Frison 17:10 - 17:30 (20min) Miscione - A Combined Computational-Experimental Study of the Intramolecular Oxa-Michael Reaction on α,β-dehydroamino Acid Esters Amphi Moissan Gian Pietro Miscione Poster Session 18:00 - 20:00 (2h) Poster Session Hall, Couloir ENSCP	Fernandes - Recent Advances in Enzymatic Reaction Mechanisms and Structural Proteomics 9:00 - 9:40 (40min) Fernandes - Recent Advances in Enzymatic Reaction Mechanisms and Structural Proteomics Amphi Friedel Pedro Fernandes Tielens - DFT-based studies of bio/biological materials 9:40 - 10:00 (20min) Tielens - DFT-based studies of bio/biological materials Amphi Friedel Frédérik Tielens Beltran - Isostructural second-order phase transition of beta-Bi2O3 at high pressures 10:00 - 10:20 (20min) Beltran - Isostructural second-order phase transition of beta-Bi2O3 at high pressures Amphi Friedel Armando Beltran Coffee break 10:20 - 10:50 (30min) Coffee break Hall, Couloir ENSCP Moliner - Estudios teóricos sobre el origen de la eficiencia catalítica de las enzimas 10:50 - 11:10 (20min) Moliner - Estudios teóricos sobre el origen de la eficiencia catalítica de las enzimas Amphi Friedel Vicent Moliner Gresh - Séparabilité, non-additivité et anisotropie des potentiels de mécanique/dynamique moléculaires polarisables 11:10 - 11:30 (20min) Gresh - Séparabilité, non-additivité et anisotropie des potentiels de mécanique/dynamique moléculaires polarisables Amphi Friedel Nohad Gresh Coitino - Local Environments Modulating Cysteine pKa and Reactivity towards Oxidation by Hydrogen Peroxide 11:30 - 11:50 (20min) Coitino - Local Environments Modulating Cysteine pKa and Reactivity towards Oxidation by Hydrogen Peroxide Amphi Friedel Elena Laura Coitino E Alikhani - Closing Chitel 2917 11:50 - 12:10 (20min) E Alikhani - Closing Chitel 2917 Amphi Friedel Esmaïl Alikhani

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