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Accueil du site > Production Scientifique > Conférences Invitées > Liste des Conférences Invitées CTMM par Année

Liste des Conférences Invitées CTMM par Année

2014
  • Benjamin Lasorne, Fabien Gatti, A. Perveaux, L. Joubert-Doriol, J. Jornet-Somoza, D. Lauvergnat, H.-D. Meyer, D. Mendive-Tapia, M. A. Robb, M. J. Bearpark, G. A. Worth
    Diabatic Strategies for Photochemical Quantum Dynamics
    ,
    «CECAM Meeting – Recent progress in adiabatic and non-adiabatic methods in quantum dynamics»,
    Lausanne, Suisse, 12-15 mai 2014,
  • Benjamin Lasorne, Fabien Gatti, A. Perveaux, L. Joubert-Doriol, J. Jornet-Somoza, D. Lauvergnat, H.-D. Meyer, D. Mendive-Tapia, M. A. Robb, M. J. Bearpark, G. A. Worth
    Diabatic Strategies for Photochemical Quantum Dynamics
    ,
    «XLIC Working Group 3: Control of Chemical Reactivity 2014»,
    Birmingham, Royaume-Uni, 14-16 avril 2014,
  • Fabien Gatti, Benjamin Lasorne, Roberto Marquardt, Stéphane Guérin, Hans-Dieter Meyer
    Understanding and controlling chemical reactions: applications of the multi-configuration time-dependent hartree method
    ,
    «High dimensional quantum dynamics 2014»,
    Mittelwihr, 02-06 septembre 2014,
  • Odile Eisenstein,
    Unusual structures in metal complexes with heavy group 14 atoms
    ,
    «247th ACS Dallas»,
    Dallas USA, 15-20 mars 2014,
  • Odile Eisenstein, Stéphanie Halbert, Christophe Raynaud,
    Mobility of alkylidene metal complexes on silica surface from a simulation of NMR Chemical Shift Anisotropy by dynamic ab initio calculations
    ,
    «247th ACS Dallas»,
    Dallas USA, 15-20 mars 2014,
  • Christophe Raynaud, Stéphanie Halbert, Odile Eisenstein,
    Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts
    ,
    «10th International Conference of Computational Methods in Science and Engineering»,
    Athènes, Grèce, 04-07 avril 2014,
  • Fabien Gatti,
    Quantum Dynamics with the MCTDH approach
    ,
    «Nha Trang Workshop 2014»,
    Nha Trang, Vietnam, 25-29 août 2014,
  • Fabien Gatti, Benjamin Lasorne,
    Applications of coherent control to chemical processes
    ,
    «10th International Conference of Computational Methods in Sciences and Engineering 2014»,
    Athènes, Grèce, 04-07 avril 2014,
  • Fabien Gatti, Benjamin Lasorne,
    Control of the quantum dynamics of floppy systems with laser pulses
    ,
    «Workshop on Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems»,
    Telluride, Etats-Unis, 20-24 juillet 2014,
  • Marie-Liesse Doublet,
    Chaire Chimie du Solide-Energie (par le Professeur Jean-Marie Tarascon)
    ,
    «Une  chimie  théorique combinatoire pour l'établissement d'un génome des matériaux»,
    Paris, France, 01 février 2014,
  • 2013
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Rémi Khatib, Matthieu Saubanere, Jean-Sébastien Filhol, François Varchon,
    Interface Migrations in Electrode Materials for Li-ion Batteries : From First-Principles to Multi-Scale Approaches
    ,
    «ISE 2013 - 64th Meeting of the International Society of Electrochemistry»,
    Santiago de Queretaro, 06 septembre 2013,
  • Marie-Liesse Doublet, Matthieu Saubanere, Mouna Ben Yahia, Frédéric Lemoigno,
    Beyond the Inductive Effect for Increasing the Voltage of Cathodes in Li-Ion Batteries
    ,
    «ECS 2013 - 224th Meeting of the Electrochemical Society»,
    San Francisco, Etats-Unis, 05 octobre 2013,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Jean-Sébastien Filhol, Rémi Khatib,
    Interface Electrochemistry in Li-Ion Batteries
    ,
    «CFCAM 2013 : 1st Workshop on Modeling Oxide/Water Interfaces and Reactivity»,
    Paris, France, 02 décembre 2013,
  • Jean-Sébastien Filhol, Mikhaïl Mamatkoulov, Marie-Liesse Doublet,
    Conceptual Electrochemistry at Interfaces
    ,
    «The 64th Annual Meeting of the International Society of Electrochemistry»,
    Queretaro, Mexico, 8-13 septembre 2013,
  • Fabien Gatti, Rémy Jost, Steve Ndengué, Agnes Vibok, Gabor Halasz, Benjamin Lasorne, Aurélie Perveaux, Hans-Dieter Meyer
    The Multi-Configuration Time-Dependent Hartree (MCTDH) approach. Applications to ozone.
    ,
    «2-nd International WORKSHOP “Spectroscopy and Dynamics of Ozone and Related Atmospheric Species”»,
    Reims, France, 02-04 octobre 2013,
  • Gérard Parlant, Yong-Cheng Ou, Kisam Park, Bill Poirier
    Trajectories-only computation of quantum cumulative reaction probabilities.
    ,
    «Journées de Dynamique du Sud-Ouest 2013.»,
    Perpignan, 04-05 juin 2013,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Rémi Khatib, Jean-Sébastien Filhol,
    Les Grands Défis de la Modélisation MultiEchelle dans le Domaine des Batteries Li-Ion
    ,
    «Modélisation multi‐échelle: applications aux procédés physico‐chimiques»,
    Paris, 02 février 2013,
  • Fabien Gatti, Benjamin Lasorne, Fabien Gatti, Aurelie Perveaux, Steve Ndengué, Rémy Jost
    Ozone Photolysis: strong isotopologue/isotopomer selectivity in the stratosphere
    ,
    «International Symposium on Molecular Spectroscopy 68th Meeting. Minisyposium "Spectroscopy of Planetary Atmospheres."»,
    Columbus, USA, 17-21 juin 2013,
  • Claude Leforestier,
    Calculation of infrared shifts in water clusters
    ,
    «246th ACS National Meeting, "Theory and Experiment on Water and Hydration" Symposium»,
    Indianapolis, USA, 8-12 septembre 2013,
  • Claude Leforestier,
    Large Amplitude Motions Vibrational SCF method, application to molecular clusters
    ,
    «Third "Intermolecular Forces" workshop»,
    Telluride, USA, 15-20 juillet 2013,
  • Claude Leforestier,
    A Vibrational SCF method for Large Amplitude Motions in molecular clusters
    ,
    «""Convergent Distributed Environment for Computational Spectroscopy" workshop»,
    El escorial, Espagne, 18-22 avril 2013,
  • Eric Clot,
    Activation C-H catalytique: l'apport des études théoriques.
    ,
    «Journées Scientifiques 2013 de la Section Bretagne-Pays de la Loire de la SCF»,
    Brest, France, 05-07 mai 2013,
  • Odile Eisenstein,
    Modelisation of a silica supported olefin metathesis catalysts. Some issues.
    ,
    «GECOM-CONCOORD»,
    Cap d'Agde, France, 26-31 mai 2013,
  • Odile Eisenstein,
    Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts
    ,
    «VALCA, Very Large and Very Accurate Calculations»,
    Fevik, Norvège, 10-12 juin 2013,
  • Odile Eisenstein,
    Modeling Amorphous Silica Grafted Schrock Olefin Metathesis Catalysts
    ,
    «Challenges in Computational Homogeneous Catalysis»,
    Stockholm, Suède, 13-14 juin 2013,
  • Odile Eisenstein,
    The Schrock olefin metathesis catalyst from a computational perspective
    ,
    «Symposium on Olefin metathesis»,
    Oxford, Royaume-Uni, 24 mai 2013,
  • Claude Leforestier,
    Towards a quantum liquid water potential
    ,
    «Spectroscopy and Dynamics of Molecules and Clusters 2013»,
    Udaipur (Inde), 21-24 février 2013,
  • Odile Eisenstein,
    Optimizing a catalyst. The case of the olefin metathesis reaction
    ,
    «International symposium CRC. Chemical Theory for Complex Systems»,
    Strasbourg, France, 07-08 mars 2013,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Rémi Khatib,
    Origin of voltage hysteresis in Li-based materials for Li-ion batteries
    ,
    «2nd International Conference on Materials for Energy EnMat II»,
    Karlsruhe, Allemagne, 05 mai 2013,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Rémi Khatib,
    Interface Electrochemistry in Conversion Materials for Li-Ion Batteries : A first-principles DFT+U Study
    ,
    «IBA2013 : International battery association meeting»,
    Barcelone, ESPAGNE, 10-15 mars 2013,
  • 2012
  • Claude Leforestier,
    Vers un potentiel quantique de l'eau
    ,
    «Réunion de la SFP, Symposium PAMO»,
    Reims, juillet 2012,
  • Claude Leforestier, G.Jensen, A.Temkin, M.Herman
    Effective Potential Energy Surface for the acetylene dimer
    ,
    «International Solvay Workshop "Femto-, Astro, Spectro-Ethyne"»,
    Bruxelles, mai 2012,
  • Claude Leforestier,
    Two-layer anharmonicity of intramolecular bonds in water clusters
    ,
    «CECAM Workshop "Anharmonicity in medium-sized molecules and clusters"»,
    Marne-la-Vallée, avril 2012,
  • Jean-Sébastien Filhol,
    Rationalizing the Electrochemical effects on Surfaces
    ,
    «Elementary reaction steps in electrocatalysis: Theory meets experiment»,
    Castle Reisensburg (Allemagne), 28-31 octobre 2012,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Rémi Khatib, Jean-Sébastien Filhol,
    The challenge of multi-scale in Li-Ion Batteries
    ,
    «International Worshop : Multiscale Modelling of Materials for Energy Conversion Applications»,
    Athènes Grèce, 03 novembre 2012,
  • Benjamin Lasorne, Fabien Gatti, Quim Jornet-Somoza, Michael A. Robb, Hans-Dieter Meyer, David Lauvergnat
    A generalised 17-state vibronic-coupling Hamiltonian model for ethylene
    ,
    «Conference on Theory and Applications of Computational Chemistry 2012 (TACC-2012)»,
    Pavia, Italie, 02-07 septembre 2012,
  • Jean-Sébastien Filhol,
    Ab initio study of water-metal interfaces: the impact of electrochemistry
    ,
    «Quantitative Micro-Nano Project»,
    Idaho Falls, USA, 10-16 juin 2012,
  • Jean-Sébastien Filhol, Marie-Liesse Doublet, Mickhail Mamatkulov
    Electrochemical Vs. Electromechanical Effects: Rationalizing Electrochemical Reactivity at Interfaces
    ,
    «11th spring meeting of the international electrochemical society»,
    Washington, 23-25 mai 2012,
  • Marie-Liesse Doublet,
    "La chimie théorique appliquée aux matériaux d'électrodes pour batteries Li-Ion : Conception et Rationalisation"
    ,
    «13èmes Journées Francophones des Jeunes Physico-Chimistes»,
    Dinard, FRANCE, 15-19 octobre 2012,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Jean-Sébastien Filhol,
    Interface Electrochemistry in Electrodes Materials for Li-Ion Batteries
    ,
    «63rd Meeting of the Electrochemical Society»,
    Prague, République Tchèque, 19-24 août 2012,
  • Odile Eisenstein,
    Mechanistic Issues in Molecular Organometallic Chemistry: the contribution from computational studies
    ,
    «1st Meeting of the French and Israelian Academy of Science»,
    Jerusalem, Israel, 14-15 mai 2012,
  • Odile Eisenstein,
    New Perspective in Schrock Olefin Metathesis catalysts from DFT perspective
    ,
    «NJC Symposium 2012»,
    Beijing, China, 27 avril 2012,
  • Odile Eisenstein,
    Computational Studies of Reaction Mechanisms: the case of Hydrogen transfer reactions
    ,
    «NJC Symposium 2012»,
    Shangai, China, 25 avril 2012,
  • Odile Eisenstein,
    Searching for Reaction Mechanisms with Computational Methods
    ,
    «NJC Symposium 2012»,
    Hong-Kong, China, 22 avril 2012,
  • Odile Eisenstein,
    Interaction of metal-hydride Proton and hydride transfers
    ,
    «Metal Hydride in Biology»,
    Oxford, Royaume Uni, 14-15 mars 2012,
  • Odile Eisenstein,
    CH activation by early and late transition metal complexes: Unusual pathways
    ,
    «223 ACS National Meeting»,
    San Diego, Etats Unis, 25-29 mars 2012,
  • Fabien Gatti, J. Jornet Somoza, L. Joubert Doriol, B. Lasorne, H.-D. Meyer, D. Lauvergnat, M. Ndong
    Kinetic energy operators and Vibronic coupling Hamiltonian models for molecular systems with motions of large amplitude
    ,
    «High dimensional quantum dynamics: challenges and opportunities»,
    Birmingham, 12-14 avril 2012,
  • Eric Clot,
    Ruthenium-borane complexes: structure and reactivity from a computational perspective
    ,
    «XXVth International Conference on Organometallic Chemistry»,
    Lisbonne, Portugal, 2-7 septembre 2012,
  • Eric Clot,
    Ruthenium-Borane Complexes: Structure and Reactivity from a Computational Perspective
    ,
    «95th Canadian Chemistry Conference»,
    Calgary, Canada, 26-30 mai 2012,
  • 2011
  • Claude Leforestier,
    IR shifts of the water dimer
    ,
    «Royal Society Meeting "Water in the gas phase"»,
    Chicheley (GB), juin 2011,
  • Benjamin Lasorne, Fabien Gatti, Michael A. Robb, Hans-Dieter Meyer
    The electronic excited states of ethylene and large-amplitude deformations: A dynamical symmetry group investigation
    ,
    «ACS Fall 2011 National Meeting & Exposition»,
    Denver, Etats-Unis, 28 août - 01 septembre 2011,
  • Eric Clot,
    On the use of dispersion corrections in computational studies of transition metal reactivity
    ,
    «Challenges in Computational Homogeneous Catalysis»,
    Stockholm, Suède, 25-26 août 2011,
  • Marie-Liesse Doublet, Mouna Ben Yahia, Florent Boucher, Jean-Marie Tarascon
    Crystal Structure vs. Electrochemical Voltage in the New Family of High Potential Cathodes LiMSO4F (M = Fe, Mn) : An orbital description
    ,
    «7th International Symposium on Inorganic Phosphate Materials ISIPM-7»,
    Chicago, US, 08-11 novembre 2011,
  • Odile Eisenstein, Julie Guihaume, Robin Perutz
    Hydrofluoroarylation of alkyne by Ni Catalyst: Reaction mechansim from a DFT approach
    ,
    «222nd ACS National Meeting»,
    Denver, Etats Unis, 28 août - 01 septembre 2011,
  • Odile Eisenstein, Xavier Solans-Monfort, Christophe Copéret
    d0 M(NR)XY(CHR) (M = Mo, W) Schrock olefin catalysts. Several reasons why they are better with X different from Y
    ,
    «International Symposium on Olefin Metathesis»,
    Rennes, France, 10-15 juillet 2011,
  • Odile Eisenstein, Julie Guihaume, Robin Perutz
    Hydrofluorarylation of alkyne by Ni catalyst: Reaction mechanism from a DFT alkyne
    ,
    «222 ACS national meeting»,
    Denver, Etats Unis, 28 août - 01 septembre 2011,
  • Jean-Sébastien Filhol,
    Nanosciences et approches artistiques
    ,
    «soirée spéciale et festive « dépassement des frontières »»,
    Poitiers, 13 octobre 2011,
  • Jean-Sébastien Filhol,
    Electrochemistrie ab initio
    ,
    «GDR CoDFT 2011»,
    Obernai, 27-30 juin 2011,
  • Odile Eisenstein,
    Les grandes Questions théoriques posées par le développement de la chimie verte
    ,
    «La chimie au 21ème siècle Nouveaux Concepts et outils face aux enjeux du développement durable»,
    Paris, France, 15-16 septembre 2011,
  • Odile Eisenstein,
    Determining reaction mechanisms: the input from computational chemistry
    ,
    «ISHHC-XV»,
    Berlin, Allemagne, 11-16 septembre 2011,
  • Odile Eisenstein,
    Computational Approaches to homogeneous catalysis: A powerful tool with “some” limitations
    ,
    «2011 Entretiens Jacques Cartier Colloquium on 21st Century Catalysis Science and Applications»,
    Ottawa, 29-30 septembre 2011,
  • Eric Clot, Christos KEFALIDIS,
    DFT Study of the mechanism of PD-catalysed arylation of carboxylic esters.
    ,
    «3rd Chinese French Workshop in Theoretical Chemistry»,
    La Colle sur Loup, France, 10-12 octobre 2011,
  • Odile Eisenstein,
    Computational studies of reaction mechanisms
    ,
    «XIX EUCOMS»,
    Toulouse, France, 04-08 juillet 2011,
  • Fabien Gatti, F. Gatti, B. Lasorne, L. Joubert Doriol, H.-D. Meyer
    Vibronic coupling Hamiltonian models with motions of large amplitude. Applications to Ethylen, HCCH+, and spiropyran.
    ,
    «11th International Workshop on Quantum Reactive Scattering»,
    Santa-Fe, USA, 17-21 juillet 2011,
  • Odile Eisenstein,
    Structure and reactivity of transition metal complexes. Quantum vs non Quantum approach
    ,
    «Groupe de Graphisme et de Modélisation Moléculaire (GGMM)»,
    La Rochelle, France, 30 mai - 01 juin 2011,
  • Odile Eisenstein,
    La Chimie Théorique, Miroir de la Realite ou Miroir aux Alouettes
    ,
    «Université de tous les savoirs, UTLS (La chimie partout)»,
    Paris, France, 28 mai 2011,
  • Odile Eisenstein,
    Etablir des mécanismes de réactions en associant expérience et théorie. Une voie suivie par Pascal
    ,
    «Du ligand au complexe: aspects expérimentaux et théoriques Journée à la mémoire de Pascal Le Floch»,
    Palaiseau, France, 27 mai 2011,
  • Odile Eisenstein,
    Computational study of reaction mechanisms: A powerful tool in organometallic chemistry
    ,
    «NJC symposium»,
    Strasbourg, France, 12 avril 2011,
  • Eric Clot,
    18-electron rule : myth or reality? A Natural Bond Orbital perspective.
    ,
    «8th International School of Organometallic Chemistry, ISOC2011»,
    Camerino, Italie, 27-31 août 2011,
  • Eric Clot, Christos KEFALIDIS,
    DFT Study of the mechanism of palladium-catalysed arylation of carboxylic esters.
    ,
    «9th Congress of the World Association of Theoretically Oriented Chemists, WATOC2011»,
    Saint Jacques de Compostelle, Espagne, 17-23 juillet 2011,
  • Odile Eisenstein,
    Computational determination of reaction mechanisms. Some Pros and Cons
    ,
    «Gordon Conference Inorganic Reaction Mechanisms»,
    Galveston, Etats-Unis, 06-11 mars 2011,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Jean-Sébastien Filhol,
    Interface Electrochemistry in Conversion Materials
    ,
    «Pacific Power Source Symposium»,
    Kona US, 04 janvier 2011,
  • 2010
  • Benjamin Lasorne, Marta Araújo, Charlotte S. M. Allan, Michael J. Bearpark, Graham A. Worth, Michael A. Robb
    The direct dynamics variational multiconfiguration Gaussian wavepacket method. Application to photochemical reactions
    ,
    «CECAM Meeting – Adiabatic and non-adiabatic methods in quantum dynamics»,
    Lausanne, Suisse, 1-3 novembre 2010,
  • Benjamin Lasorne, Fabien Gatti, Michael A. Robb, Hans-Dieter Meyer
    The electronic excited states of ethylene with large- amplitude deformations: a dynamical symmetry group investigation
    ,
    «3rd Annual Workshop of the COST Action CM0702 – Chemistry with Ultrashort Pulses and Free‐Electron Lasers: Looking for Control Strategies through “Exact” Computations (CUSPFEL)»,
    Hersonissos, Grèce, 20-22 octobre 2010,
  • Marie-Liesse Doublet,
    Quantum Chemistry and Energy Storage : Challenges and Related Isssues
    ,
    «International Workshop : Quantum Chemistry Beyond The Arctic Circle»,
    Tromso, Norvège, 03 juin 2010,
  • Marie-Liesse Doublet,
    First-Principles DFT calculations for Li-Ion Batteries
    ,
    «World Round Robin Seminar»,
    Montpellier, France, 03 mars 2010,
  • Marie-Liesse Doublet,
    Design of Electrode Materials for Li-ion Batteries from First-Principles
    ,
    «61st Annual meeting of the ISE International Society of Electrochemistry»,
    Nice France, 05 septembre 2010,
  • Eric Clot,
    Modélisation de l'activation C-H en catalyse homogène: aspects thermodynamiques et cinétique
    ,
    «Journées Sherbrooke-Montpellier 2010»,
    Sherbrooke, Canada, 05-08 octobre 2010,
  • Claude Leforestier, R.Saykally, K.Szalewicz, A.van der Avoird
    High resolution spectroscopy as a probe for ab initio calculations
    ,
    «International Conference of Computational Methods in Sciences and Engineering 2010»,
    Kos, Grece, 03-08 octobre 2010,
  • Claude Leforestier, K.szalewicz, A. van der Avoird
    Water dimer concentration in the atmosphere
    ,
    «240ème American Chemical Societey National Meeting : Symposium on "Physical Chemistry of Hydrates, Interfaces and Aerosols and their Relationship to Climate"»,
    Boston, 22-27 août 2010,
  • Odile Eisenstein,
    Changing Paths by replacing carbon by silicon: Examples in d and f transition metal compounds
    ,
    «240th ACS Meeting»,
    Boston, Etats-Unis, 22-26 août 2010,
  • Jean-Sébastien Filhol,
    Ab initio electrochemistry for bulk and interfacial energy materials
    ,
    «TYC:Energy materials: electro- and photo-chemical interfaces and devices”»,
    Londres, 7-9 septembre 2010,
  • Jean-Sébastien Filhol,
    « Ab Initio Electrochemistry »
    ,
    «Worshop CECAM « Ab Initio Electrochemistry »»,
    Lausanne Suisse, juillet 2010,
  • Odile Eisenstein,
    Mechanisms in Organometallic Chemistry by combining experimental and computational studies
    ,
    «Euchems 2010»,
    Nuremberg, Allemagne, 29 août - 03 septembre 2010,
  • Odile Eisenstein,
    Optimiser un cycle catalytique par des calculs théoriques: Réussites et Risques
    ,
    «CHITEL 2010»,
    Anglet, France, 19-24 septembre 2010,
  • Odile Eisenstein, Laurent Maron
    Reactions of Cp’2CeH with CH3X (halide,OR, NR2) from a computational perspective
    ,
    «239th ACS Spring meeting»,
    San Francisco, Etats-Unis, 21-25 mars 2010,
  • Odile Eisenstein, Eric Clot, Julie Guihaume, Robin N. Perutz
    Fluorine substitution on arenes: Thermodynamic and kinetic consequences on C-H activation and direct arylation
    ,
    «239th ACS Spring 2010 meeting»,
    San Francisco, Etats-Unis, 21-25 mars 2010,
  • Odile Eisenstein,
    Determining mechanisms of reaction with DFT calculations
    ,
    «NSF summer school on Catalysis»,
    Seattle, Etats-Unis, 19-22 juillet 2010,
  • Odile Eisenstein,
    Determining mechanisms of reaction with DFT calculations
    ,
    «Summer school on catalysis»,
    Oviedo, Espagne, 05-08 juillet 2010,
  • Eric Clot,
    C-H Activation in Homogeneous Catalysis from a Computational Perspective
    ,
    «Groupe d'Etude en Chimie Organique 51»,
    La Grande Motte, France, 01-05 septembre 2010,
  • Eric Clot,
    Transition Metal Catalyzed C-H Activation from a Computational Perspective'
    ,
    «Innovative Catalysis - New Processes and Selectivities»,
    Ankara, Turquie, 25-27 mai 2010,
  • Fabien Gatti, Benjamin Lasorne, Loïc Joubert Doriol,
    Dynamique quantique multidimensionnelle l’aide de l’approche Multi-Configuration Time-Dependent Hartree (MCTDH). Exemples d’applications, ́état des lieux et perspectives.
    ,
    «12ème Rencontre des Chimistes Théoriciens Francophones»,
    Namur, belgique, 04-08 juillet 2010,
  • Fabien Gatti, Benjamin Lasorne, Loïc Joubert Doriol,
    Quantum dynamics studies with the Multi-Configuration Time-Dependent Hartree (MCTDH) approach
    ,
    «2nd chinese french workshop in theoretical chemistry»,
    Beijing, 21-26 juin 2010,
  • Claude Leforestier, K.Szalewicz, A.van der Avoird
    Water Dimer Equilibrium Constant from First-Principles Calculations
    ,
    «International Solvay Workshop ''Molecular Complexes in our Atmosphere and Beyond''»,
    Bruxelles, Belgique, 19-23 avril 2010,
  • Claude Leforestier, K.Szalewicz, A.van der Avoird
    Water Dimer Equilibrium Constantfrom First-Principles Calculations
    ,
    «International Workshop ''Spectroscopic Signatures of Molecular Complexes.Ions in our Atmosphere and Beyond''»,
    Benares, Inde, 01-05 février 2010,
  • Gérard Parlant,
    Quantum trajectory computation of ultrashort laser pulse excitation dynamics
    ,
    «CCP6 Workshop on Quantum Trajectories»,
    Bangor, Wales, U.K., 12-14 juillet 2010,
  • Benjamin Lasorne, Fabien Gatti, Michael A. Robb, Hans-Dieter Meyer
    The electronic excited states of ethylene with large-amplitude deformations: a dynamical symmetry group investigation
    ,
    «XXth International Symposium on the Jahn-Teller Effect: Where Are the Nuclei Going – in Response of What the Electrons Are Doing?»,
    Fribourg, Suisse, 16-20 août 2010,
  • Marie-Liesse Doublet,
    First-principles approach to the design of new electrode for Li-Ion batteries
    ,
    «International Battery Association meeting - Pacific Power Source Symposium 2010»,
    Kona, USA, 05 janvier 2010,
  • 2009
  • Fabien Gatti,
    On the importance of curvilinear coordinates
    ,
    «ICSME 2009»,
    Rhodos, Greece, septembre 2009,
  • Fabien Gatti,
    Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) Approach. Applications to Infra-red spectroscopy and Intramolecualr Energy Redistribution.
    ,
    «Theory days on irradiation of biomolecules»,
    Toulouse, France, décembre 2009,
  • Benjamin Lasorne, Michael A. Robb, Graham A. Worth
    Interfacing MCTDH to ab initio codes
    ,
    «QDFrame: Providing a Framework for Quantum Dynamics Simulation Codes»,
    Birmingham, Royaume-Uni, 14-15 décembre 2009,
  • Odile Eisenstein,
    Optimizing a catalyst by DFT calculations
    ,
    «Frontiers in computational Chemistry. Bridging Chemistry and Biology.»,
    Haifa, Israel, 08 décembre 2009,
  • Odile Eisenstein,
    Computational and Experimental Organometalic Chemistry: A True Love Story
    ,
    «Dorothy Crowfoot-Hodgkin (DCH) symposium»,
    Zurich, Suisse, 09 novembre 2009,
  • Marie-Liesse Doublet,
    Design of New Electrodes for Li-Ion Batteries: Strategy and Related Issues
    ,
    «YESS Nano 2009»,
    Saclay, France, 03 novembre 2009,
  • Odile Eisenstein,
    DFT calculations: a companion for optimizing a catalyst;
    ,
    «14th International Symposium on Relations between Homogeneous and Heterogeneous Catalysis (ISHHC XIV)»,
    Stockholm, Suède, 14-18 septembre 2009,
  • Odile Eisenstein,
    Optimizing a catalyst with DFT calculations
    ,
    «ISOM18 International Symposium on Olefin Metathesis»,
    Leipzig, Allemagne, 02-07 août 2009,
  • Odile Eisenstein,
    Computation and experiment companions in chemistry
    ,
    «FIGIPAS 2009»,
    Palermo, Italie, 01-04 juillet 2009,
  • Odile Eisenstein,
    Understanding Reaction Mechanisms in Organometallic Chemistry: the result of a dialog between experimental and computational chemistry
    ,
    «IUPAC»,
    Glasgow, Grande Bretagne, 02-07 août 2009,
  • Marie-Liesse Doublet,
    Local Chemical Bond Analyses : Another way to rationalize and predict redox properties of electrode materials for Li-Ion batteries
    ,
    «Lithium Battery Discussion 2009»,
    Arcachon, France, septembre 2009,
  • Gérard Parlant,
    Quantum trajectory calculations for bipolar wavepacket dynamics
    ,
    «Journées de Dynamique du Sud-Ouest 2009»,
    Bordeaux, France, 27-28 mai 2009,
  • Eric Clot,
    Selectivity in C-H activation from a computational perspective
    ,
    «CERC3 Young Chemists' Workshop on catalytic C-H functionalization of organic molecules»,
    Lyon, France, 05-08 avril 2009,
  • Claude Leforestier,
    Rovibrational states of the water dimer in full dimensionality
    ,
    «Canadian Society of Chemistry Conference»,
    Hamilton, Ontario, 30 mai - 04 juin 2009,
  • Claude Leforestier,
    The quest for a quantum liquid water potential
    ,
    «Conference on Molecular Structure & Dynamics»,
    Austin, USA, 8-10 janvier 2009,
  • Odile Eisenstein,
    Organometallic chemistry from a DFT perspective
    ,
    «13th ICQC International conference on Quantum Chemistry»,
    Helsinki, Finlande, 22-27 juin 2009,
  • Odile Eisenstein,
    Transition Metal-Hydrides complexes: an especially appropriate field for collaboration between experiment and theory
    ,
    «237th ACS National Meeting»,
    Salt Lake City, Etats-Unis, 22-26 mars 2009,
  • Marie-Liesse Doublet, Jerome Bernardi, Frédéric Lemoigno,
    New Concepts of Redox Centres in Electrode Materials for Li-Ion Batteries : A step by step theoretical approach
    ,
    «International Conference on Materials for Advanced Technology - MRS Singapour»,
    Singapour, Singapour, 28 juin - 03 juillet 2009,
  • Odile Eisenstein,
    Hydrogenation and Dehydrogenation of Organic Molecules in the presence of Metallic fragments
    ,
    «International Conferences on Hydrogen chemistry and Hydrogen storage, Methods and Material»,
    Bengalore, Inde, 03-06 janvier 2009,
  • Gérard Parlant,
    Quantum Trajectories for Bipolar and 2-state systems
    ,
    «Conference on Computational Molecular Structure and Dynamics»,
    Austin, Texas, USA, 09-10 janvier 2009,
  • 2008
  • Christophe Iung,
    Polyspherical Parametrization of a N-atom system : Principles and applications
    ,
    «2nd Workshop on High Dimensional quantum dynamics: challenges and opportunities»,
    La Grande Motte, France, 25-28 février 2008,
  • Jean-Sébastien Filhol, M. Neurock, M.-L. Bocquet
    Electrochemistry at metal surfaces
    ,
    «CERC3-YCM modeling of complex systems»,
    Perugia, Italie, 01/05-04/05 mai 2008,
  • Falk Richter,
    Time-dependent Wavepacket Study on trans-cis Isomerization of HONO with an external field.
    ,
    «2nd Workshop on High dimensional quantum dynamics: challenges and opportunities»,
    La Grande Motte, France, 25-28 février 2008,
  • Fabien Gatti,
    Introduction à la méthode MCTDH.
    ,
    «Journées de Spectroscopie Moléculaire»,
    Lille, 07-10 juillet 2008,
  • Fabien Gatti,
    Application of MCTDH to Intramolecular Energy Redistribution and Infrared Spectroscopy.
    ,
    «1st chinese-french workshop in theoretical chemistry»,
    Royaumond France, 6-11 novembre 2008,
  • Claude Leforestier, Semparithi Aravindan,
    Test de potentiels quantiques pour l'eau liquide
    ,
    «Journées Dynamique du Sud Ouest»,
    Montpellier, 19-20 mai 2008,
  • Claude Leforestier,
    The quest for a quantum water potential
    ,
    «Molecular potential energy surfaces in many dimensions»,
    Aberdeen (GB), 30 juin - 03 juillet 2008,
  • Claude Leforestier, Semparithi Aravindan,
    The quest for a quantum liquid water potential
    ,
    «Theoretical Tools for in-silico spectroscopy»,
    Paris, 14-16 février 2008,
  • Marie-Liesse Doublet,
    Design of New Anodes for Li-Ion Batteries : Strategy and Related Issues
    ,
    «International Workshop on "Fundamental of Lithium-based Batteries"»,
    Tegernsee, Allemagne, 05 novembre 2008,
  • Gérard Parlant, K. Park, Bill Poirier
    Bipolar Quantum Trajectory Dynamics
    ,
    «LANL/CNLS Workshop on Quantum Trajectories»,
    Los Alamos, New Mexico, USA, 27-30 juillet 2008,
  • Odile Eisenstein,
    Hydrogenation and Dehydrogenation of Organic Molecules in the presence of Metallic fragments
    ,
    «WATOC»,
    Sydney, Australie, 14-19 septembre 2008,
  • Odile Eisenstein,
    Optimizing a catalyst with DFT calculations
    ,
    «IDECAT»,
    Porquerolles, France, 01-05 juin 2008,
  • 2007
  • Eric Clot,
    Apport de la méthode NBO en chimie organométallique
    ,
    «IX Journées Thématiques de Chimie Théorique»,
    Marseille, 01 mars 2007,
  • Odile Eisenstein,
    Computational Chemistry: An Increasingly Important Way of Doing Chemistry
    ,
    «234th ACS National Meeting Presidential Session Roald Hoffmann at 70»,
    Boston, Etats-Unis, 19-23 août 2007,
  • Odile Eisenstein,
    Optimizing a catalyst with DFT calculations
    ,
    «Gordon Conference on Organometallic Chemistry»,
    Newport, Rhode-Island, Etats-Unis, 8-13 juillet 2007,
  • Odile Eisenstein,
    Expérience et Théorie: un dialogue productif en chimie.
    ,
    «Colloque "Création de savoirs, création de valeurs" 20eme anniversaire ENS Lyon»,
    Lyon, 11-12 décembre 2007,
  • Odile Eisenstein,
    Reaction mechanisms in organometallic chemistry from a computational perspective
    ,
    «Réunion Scientifique SANOFI-Aventis»,
    La Londe Les Maures, France, 01-04 avril 2007,
  • David Balcells,
    A DFT Study on the M-catalyzed (M=Rh,Mn) Rearrangement of Oxaziridines to Amides
    ,
    «Gordon Research Conference, Graduate Research Seminar: Organomet. Chem.»,
    Newport, USA, 6-8 juillet 2007,
  • Odile Eisenstein,
    Using DFT Calculations for understanding and optimizing Chemical Transformations
    ,
    «Inorganic Reaction Mechanisms Meeting»,
    York, Grande-Bretagne, 19-21 mars 2007,
  • Odile Eisenstein,
    Computational Chemistry is Also a Way of Doing Chemistry
    ,
    «Making,Catalysing,Analysing,Calculating:The Many Entries into the World of Molecules and Materials Science. An RSC-SFC symposium»,
    Montpellier, France, 22 janvier 2007,
  • Gérard Parlant, Bill Poirier
    Ondes bipolaires
    ,
    «Journée de Dynamique du Sud-Ouest 2007»,
    Toulouse, 16 mai 2007,
  • Marie-Liesse Doublet, Jerome Bernardi, Frédéric Lemoigno,
    Insertion, Conversion, Displacement Redox Reactions in Transition Metal Phosphides
    ,
    «11th Euroconference on Science and Technology of Ionics»,
    Batz-sur-Mer, France, 9-15 septembre 2007,
  • 2006
  • Odile Eisenstein,
    Organometallic Reactivity from a computational point of view: Evaluation of HC/MC correlation
    ,
    «ICCMSE 2006 Symposium in the honor of B. Roos»,
    Chaina, Grece, 26-30 octobre 2006,
  • Odile Eisenstein,
    Reactivity of lanthanides complexes with sigma bonds from a DFT perspective
    ,
    «ETTMC 2006»,
    Barcelone, Espagne, 28-30 septembre 2006,
  • Odile Eisenstein,
    d0 olefin metathesis catalysts: receipes for an efficient catalysts from a DFT perspective
    ,
    «232nd ACS national meeting Symposium Theoretical Inorganic Mechanism»,
    San Francisco, Etats-Unis, 10-14 septembre 2006,
  • Odile Eisenstein,
    C-H/CM bond energy relationship from DFT calculations. Reliable information on relative homolytic bond dissociation energy
    ,
    «232nd ACS National Meeting, Symposium: Radical Metal Complex Chemistry»,
    San Francisco, Etats-Unis, 10-14 septembre 2006,
  • Odile Eisenstein,
    Activation de HH et de CH dans les pas de Bruno Chaudret
    ,
    «Symposium en l'honneur de la remise d'épée d'académicien à Bruno Chaudret»,
    Toulouse, France, 24 octobre 2006,
  • Odile Eisenstein,
    Simple ideas for d0 olefin metathesis catalyst design from a DFT perspective
    ,
    «International Franco-Chinese Workshop on catalysis»,
    Rennes , France, 21-23 juillet 2006,
  • Claude Leforestier,
    Pseudo-spectral eigenvalues/eigenvectors calculations of large molecular systems
    ,
    «Mathematics in Chemistry»,
    Lisbonne, Portugal, juillet 2006,
  • Claude Leforestier,
    A flexible water dimer potential from theoretical and experimental results
    ,
    «Intermolecular Interactions: New Challenges to ab Initio Theory»,
    Telluride, USA, juin 2006,
  • Eric Clot,
    Carbènes N-hétérocycliques en catalyse: l'apport du théoricien
    ,
    «GECOM-CONCOORD 2006»,
    Noirmoutier, France, 20-25 mai 2006,
  • Christophe Iung, Gauthier Pasin, Fabien Gatti,
    Theoretical Study of Specific, Highly Excited States in DFCO
    ,
    «ICCMSE 2006 (International Conference of Computational Methods in Sciences and )»,
    Chania (Crête), 24-31 octobre 2006,
  • Marie-Liesse Doublet, Jerome Bernardi, Frédéric Lemoigno, Jean-Sébastien Filhol, Cécil Combelles, Marie-Liesse Doublet,
    Analyse Locale et Liaison Chimique : Outils Théoriques Appliqués à la Conception de Matériaux d'Electrode pour Batteries Li-Ion
    ,
    «XIe Réunion des Chimistes Théoriciens Francophones»,
    Nancy, France, 04 juillet 2006,
  • Marie-Liesse Doublet, Jean-Sébastien Filhol, Yvan Reynier, Rachid Yazami
    A New Phase Diagram for Li-Graphite between Stage II and Stage I: First-Princples calculations and statistical physics
    ,
    «IBA – HBC 2006 – International Battery Association»,
    Kona, USA, 05 janvier 2006,
  • Marie-Liesse Doublet, Frédéric Lemoigno, Laure Monconduit,
    Local Chemical Bond Analysis to predict the Redox Properties of Electrode Materials for Li-Ion Batteries
    ,
    «6th Japan-France Joint Seminar on Li-Ion Batteries»,
    Kawaguchiko, Japon, 03 septembre 2006,
  • 2005
  • Marie-Liesse Doublet,
    Local Chemical Bond Analysis to predict the Redox Properties of Electrode Materials for Li-Ion Batteries
    ,
    «Material Research Science MRS - Fall Meeting»,
    Boston, US, 05 novembre 2005,
  • Odile Eisenstein,
    Reactivity Patterns for Intermolecular C-F and C-H Activation of Fluoroalkanes at Metallocenelanthanide Hydrides from DFT Calculations
    ,
    «Quantum Chemistry Applied: From H3 to Biocatalysis. A symposium to celebrate the 60th birthday of P E M Siegbahn»,
    Stockholm, Suède, 18-22 juin 2005,
  • Claude Leforestier,
    Role of the water dimer in the atmosphere
    ,
    «19th Colloquium on "High Resolution Molecular Spectroscopy"»,
    Salamanque, Espagne, juin 2005,
  • Claude Leforestier,
    Water dimers and weakly interacting species in atmospheric modeling
    ,
    «CECAM Workshop»,
    Lyon, France, avril 2005,
  • Gérard Parlant,
    Utilisation de trajectoires Bohmiennes en dynamique quantique
    ,
    «Fédération Lumière-Matière, 3eme Journée des Théoriciens»,
    Orsay, France, 05 décembre 2005,
  • Eric Clot,
    Counter Ion E ffects on Structure and Reactivity from a DFT Perspective
    ,
    «Molecular Crystal Engineering : Euroconference on Evaluations and Predictions of Solid State Materials Properties»,
    Helsinki, Finlande, 21-25 juin 2005,
  • Fabien Gatti,
    Applications of MCTDH to tetra- and penta-atomic molecular systems : full "ab initio treatment" of intramolecular vibrational energy redistribution and inelastic scattering.
    ,
    «High dimensional quantum dynamics: challenges and opportunities»,
    Leiden, Pays-bas, 05 septembre 2005,