CTMM Invited conferences

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Année 2019
  • Jean-Sébastien Filhol,
    Interface Electrochemistry.    ,
    «7th Chinese-French Workshop in Theoretical Chemistry»,     Toulouse, 12-15 mai 2019,
  • Philippe Jund, Alexandre Berche,
    Ab initio defect driven figure of merit of zinc antimonide    ,
    «TMS 2019»,     San Antonio, USA, 10-14 mars 2019,
  • Philippe Jund,
    Defects and their influence on the thermoelectric properties of materials: an ab initio study    ,
    «International Thermoelectric Workshop on New materials for direct conversion of heat into electricity»,     Krakow (Pologne), 8-9 mai 2019,
  • Marie-Liesse Doublet,
    When DFT deals with Electrochemistry    ,
    «7ème CFWTC (Chinese French Workshop in Theoretical Chemitry)»,     Toulouse, France, 12-15 mai 2019,
  • Marie-Liesse Doublet,
    Unified Picture of Anionic Redox in Battery Materials    ,
    «INTERNATIONAL CONFERENCE ON FUNCTIONAL NANOMATERIALS AND NANODEVICES»,     Prague, 11-13 septembre 2019,
  • Marie-Liesse Doublet,
    Conceptual & Computational Approaches to Energy Storage Materials    ,
    «258th ACS Meeting»,     San Diego, USA, 25-29 août 2019,
  • Eric Clot,
    DFT studies of reaction mechanisms in transition metal catalyzed transformations    ,
    «GECOM CONCOORD 2019»,     Erquy, France, 19-24 mai 2019,
  • Eric Clot,
    DFT studies of reaction mechanisms in transition metal catalyzed transformations    ,
    «Catalysis: from understanding to applications»,     Albi, France, 18-21 juin 2019,
Année 2018
  • Odile Eisenstein, Odile Eisenstein,
    Analyzing reaction pathway: is there an alternative to energy ?    ,
    «Burgenstock»,     Brunnen, Suisse, 29 mai - 03 juin 2018,
  • Matthieu Saubanère, Marie-Liesse Doublet,
    Theoretical challenges and issues for the design of high energy density materials for Li-ions batteries.    ,
    «4th EMN Meeting on Computation and Theory»,     San-Sebeastian, 04-07 septembre 2018,
  • Matthieu Saubanère, Marie-Liesse Doublet,
    Conceptual approaches to high-energy-density mate- rials for Li-ion batteries.    ,
    «3rd International Conference of Young Scientists,“ Topical problems of mod- ern electrochemistry and electrochemical materials science”»,     Région de Monscou, 23-26 septembre 2018,
  • Odile Eisenstein,
    Chemistry the color of Universe    ,
    «Meeting of the French and Israelian Academies of Science»,     Jerusalem, 26 décembre 2018,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Information about reactivity from NMR? An approach combining solid state NMR and quantum calculations    ,
    «Frontiers in Chemistry ARMENIA»,     Yerevan, Arménie, 21-25 octobre 2018,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Analyzing reaction pathway: is there an alternative to energy ?    ,
    «NORCO2»,     Tromso, Norvège, 16-17 mai 2018,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Analyzing reaction in transition metal species: is there an alternative to energy ? Centenary Award Talk    ,
    «RSC meeting of the Dalton section»,     Warwick, 16-18 janvier 2018,
  • Philippe Jund,
    Defects and their influence on the thermoelectric properties of materials: an ab initio study    ,
    «International Conference on Thermoelctricity»,     Caen, France, 01-05 juillet 2018,
  • Philippe Jund,
    Ab initio determination of the thermoelectric properties of half-Heusler NiTiSn: importance of intrinsic defects    ,
    «Matériaux2018»,     Strasbourg, France, 19-23 novembre 2018,
  • Benjamin Lasorne,
    A nonadiabatic perspective on excitation energy transfer and photochemistry    ,
    «Theory days on Electronic correlations out of equilibrium»,     Toulouse, France, 28-30 novembre 2018,
  • Thibaud Etienne,
    Molecular electronic transitions topology – Theoretical insights    ,
    «National Congress of the French Chemical Society»,     Montpellier, juillet 2018,
  • Thibaud Etienne,
    Evolution of the molecular electronic structure upon light capture or emission    ,
    «Molecular Electronic Structure»,     Metz, août 2018,
  • Mouna Ben Yahia,
    Versatile Approach Combining Theoretical and Experimental Aspects of Raman Spectroscopy To Investigate Battery Materials    ,
    «5th International Conference on Physical and Theoretical Chemistry»,     Edimburgh, Royaumes Unies, 11-13 octobre 2018,
  • Marie-Liesse Doublet, Marie-Liesse Doublet,
    Conceptual Approaches to Energy Materials    ,
    «ITN-EJD: Theoretical Chemistry and Computational Modelling»,     Pise, Italie, 23-25 juillet 2018,
  • Marie-Liesse Doublet,
    Chemical Bonding: A powerful tool for designing new energy materials for Li-Ion batteries    ,
    «Second European Symposium on Chemical Bonding»,     Oveido, Espagne, 03-08 septembre 2018,
  • Marie-Liesse Doublet, Matthieu Saubanère, Jean Vergnet
    The Paradox of High-Energy-Density for Li/Na-Ion Batteries    ,
    «ECS and SMEQ Joint International Meeting (AiMES 2018)»,     Cancun, Mexique, 30 septembre - 05 octobre 2018,
  • Philippe Jund, Alexandre Berche
    Ab initio determination of the thermoelectric properties of half-Heusler NiTiSn: importance of intrinsic defects    ,
    «TMS2018»,     Phoenix, USA, 11-15 mars 2018,
  • Marie-Liesse Doublet, Matthieu Saubanère,
    Reversibility of Anionic Redox    ,
    «International Meeting of Li-Ion Batteries»,     Kyoto, 17-22 juin 2018,
Année 2017
  • Marie-Liesse Doublet,
    Approches Conceptuelles de la Chimie Quantique appliquées aux Matériaux pour l‘Energie    ,
    «Académie des Sciences»,     Paris, France, septembre 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Information about reactivity from NMR? An approach combining solid state NMR and quantum calculations    ,
    «QBICS 2018»,     Bath, Royaume-Uni, 3-6 septembre 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Analyzing reaction pathway: is there an alternative to energy ?    ,
    «Burgenstock International Meeting»,     Brunnen, Suisse, 29 avril - 03 mai 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Have Carbon 13 NMR chemical Shifts predictive power in catalysis    ,
    «IH-HPCC17»,     Hangzhou, Chine, 26-29 octobre 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Can Carbon 13 NMR chemical Shift inform on reactivity in Organometallic complexes?    ,
    «SFB 813, International Symposium on hypovalent chemistry»,     Bonn, Allemagne, 5-6 octobre 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Interpreting the NMR chemical Shift in Organometallic complexes: Another success of the MO approach    ,
    «50eme Anniversaire LHFA»,     Toulouse, France, 22 septembre 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Can Carbon 13 NMR chemical shifts inform on reactivity in Organometallic Chemistry    ,
    «WATOC»,     Munich, Allemagne, 27 août - 01 septembre 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Have carbon-13 NMR chemical shifts predictive power for metathesis?    ,
    «Challenges in Chemistry»,     Stockholm, Suède, 14-17 juin 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH-Zurich)
    Molecular orbitals: A powerful tool from structure, reactivity and NMR    ,
    «ACS National Meeting (Fall meeting) Symposium in Honor of Roald Hoffmann 80's»,     Washington, USA, 19-24 août 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH, Zurich)
    Have carbon-13 NMR chemical shifts predictive power for metathesis?    ,
    «INternational Congress on Olefin Metathesis»,     Zurich, Suisse, 9-13 juillet 2017,
  • Mouna Ben Yahia,
    Solid state properties rationalization by means of ab initio calculation    ,
    «4 th School on Crystal Structure Determination from Diffraction Data; Application on Powder samples»,     Hammamet, Tunisie, 06-09 avril 2017,
  • Jean-Sébastien Filhol,
    Insights into electrochemical modelling and effects at interaces    ,
    «The electrode potential in electrochemistry-A Challenge for electronic structure theory calculations»,     Gunzburg, 26-29 novembre 2017,
  • Matthieu Saubanère,
    Indirect magnetic interactions between Co impurities in Pt wires    ,
    «XXVI INTERNATIONAL MATERIALS RESEARCH CONGRESS»,     Cancun, 20-25 août 2017,
  • Benjamin Lasorne, A. Perveaux, D. Mendive-Tapia, M. Lorphelin, D. Lauvergnat, M. A. Robb, M. J. Bearpark, G. A. Worth
    Quantum dynamics applied to ultrafast phenomena    ,
    «Réunion plénière du GDR Ultrafast Phenomena»,     Paris, France, 9-10 novembre 2017,
  • Benjamin Lasorne, M. Araujo, C. S. M. Allan, D. Mendive-Tapia, M. A. Robb, M. J. Bearpark
    Direct dynamics with vMCG: applications to ultrafast photochemistry and control    ,
    «Quantum Dynamics with the MCTDH Method: Future and Perspectives»,     Orsay, France, 25 septembre - 20 octobre 2017,
  • Philippe Jund,
    First principles calculations of the stability and physical properties of thermoelectric materials: application to Heuslers and antimonides.    ,
    «15th European Conference on Thermoelectrics»,     Padoue, Italie, 25-27 septembre 2017,
  • Philippe Jund, Kinga Niedziolka, Alexandre Berche,
    First principles calculations of the stability and physical properties of thermoelectric materials    ,
    «XVII International Forum on Thermoelectricity»,     Belfast, UK, 15-18 mai 2017,
  • Odile Eisenstein,
    Computational Chemistry From Reactivity to NMR Calculations    ,
    «International Conference on Theoretical Chemistry and Modeling»,     Kenitra, Maroc, 15-17 mars 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH Zurich)
    Understanding NMR Chemical Shift in Organometallic Complexes    ,
    «ISACS : Challenges in Inorganic Chemistry RSC»,     Manchester, Royaume-Uni, 10-13 avril 2017,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH Zurich)
    Computational Chemistry from Reactivity to NMR Calculations    ,
    «253rd National ACS Meeting»,     San Francisco, 02-06 avril 2017,
  • Benjamin Lasorne, M. Araujo, C. S. M. Allan, D. Mendive-Tapia, M. A. Robb, M. J. Bearpark, G. A. Worth
    Gaussian-based direct quantum dynamics applied to non-adiabatic photochemistry    ,
    «5th Molcas Developers’ Workshop»,     Jerusalem, Israël, 07-10 février 2017,
  • Eric Clot,
    DFT study of Pd-catalyzed enantioselective C-H functionalization processes.    ,
    «Challenges in Computational Homogeneous Catalysis»,     Stockholm, Suède, 15-16 juin 2017,
  • Marie-Liesse Doublet,
    Conceptual Approaches to High-Energy(Density Materials for Li-ion Batteries    ,
    «CHITEL 2017»,     Paris, FRANCE, 02-07 juillet 2017,
  • Philippe Jund, Alexandre Berche, Kinga Niedziolka, Patrick Hermet,
    First Principles Calculations of the Stability and Physical Properties of Thermoelectric Materials    ,
    «TMS 2017»,     San Diego (USA), 26 mars - 03 avril 2017,
  • Marie-Liesse Doublet, Matthieu Saubanère, Ying Xie,
    High Eenergy Density Materials for Li-Ion Batteries    ,
    «FIMPART 2017»,     Bordeaux, France, 9-12 juillet 2017,
  • Marie-Liesse Doublet, Ying Xie, Matthieu Saubanère,
    Requirements for Reversible Anionic Redox in High Energy Density Materials for Li-Ion Batteries    ,
    «IBA 2017 - International Battery Association»,     Nara, Japon, 5-10 mars 2017,
  • Fabien Gatti,
    Vibronic coupling Hamiltonian models for molecular systems with motions of large amplitude    ,
    «Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems»,     Telluride, Etats-Unis, 17-21 juillet 2017,
Année 2016
  • Thibaud Etienne,
    Modélisation de propriétés liées aux états électroniques excités de systèmes moléculaires complexes par la chimie quantique    ,
    «XVe Rencontre des Chimistes Théoriciens Francophones»,     Lyon, juin 2016,
  • Odile Eisenstein,
    Elucidating the link between NMR chemical Shifts and electronic structure    ,
    «ALTA CTCC Spring meeting»,     ALTA, Norvège, 6-7 avril 2016,
  • Odile Eisenstein, Christophe Raynaud, Xavier Solans-Monfort, Christophe Copéret
    From Reactivity to NMR Chemical Shifts: the case of d0 Alkene Metathesis catalysts    ,
    «Girona Seminars»,     Girona, Spain, 18-20 avril 2016,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret (ETH Zurich)
    From Reactivity to NMR Chemical Shifts: the case of d0 alkene metathesis catalysts    ,
    «International Symposium on Homogeneous Catalysis»,     Kyoto, Japon, 11-15 juillet 2016,
  • Odile Eisenstein, Christophe Raynaud, Christophe Copéret
    Learning from NMR Chemical Shifts    ,
    «International Symposium On Carbanion Chemistry ISCC»,     Rouen, France, 18-21 juillet 2016,
  • Odile Eisenstein, , Christophe Raynaud, Christophe Copéret (ETH Zurich)
    Learning from NMR CHemical Shifts    ,
    «Gordon Conference on Green Chemistry»,     Stoweflake, Vermont Etats Unis, 31 juillet - 05 août 2016,
  • Odile Eisenstein, Christophe Raynaud, , Christophe Copéret (ETH Zurich)
    Learning from NMR Chemical Shifts    ,
    «Theory and Applications in Computational Chemistry TACC»,     Seattle, Etats-Unis, 28 août - 02 septembre 2016,
  • Odile Eisenstein, Christophe Raynaud, , Christophe Copéret (ETH Zurich)
    Learning from NMR Chemical Shifts    ,
    «Japan-France- Spain Symposium in computational chemistry»,     Kyoto, Japon, 26-28 octobre 2016,
  • Odile Eisenstein,
    From Reactivity to NMR Chemical Shift    ,
    «QUITEL»,     Montevideo, Uruguay, 20-25 novembre 2016,
  • Odile Eisenstein,
    Computational Chemistry from Reactivity to NMR Calculations    ,
    «CHAINS "Chemistry as Innovative Science National Meeting of the Dutch Chemical SOciety»,     Eindhoven, Pays-Bas, 06-08 décembre 2016,
  • Benjamin Lasorne, Marie-Liesse Doublet, Thibaud Etienne, A. Perveaux, D. Mendive-Tapia, E. K.-L. Ho, M. Lorphelin, D. Lauvergnat, M. A. Robb, M. J. Bearpark, G. A. Worth
    Diabatic strategies for molecular and macromolecular photodynamics    ,
    «ESBS 2016 Workshop (Excited States Simulations: Bridging Scales)»,     Marseille, France, 07-10 novembre 2016,
  • Benjamin Lasorne, Fabien Gatti, A. Perveaux, D. Lauvergnat, H.-D. Meyer, P. J. Castro, M. Reguero, D. Mendive-Tapia, M. A. Robb, M. J. Bearpark, G. A. Worth
    Diabatic strategies for photochemical quantum dynamics    ,
    «2nd XLIC WG1 Meeting, Ultrafast electron dynamics in molecules (COST Action CM1204 – XUV/X-Ray Light and Fast Ions for Ultrafast Chemistry)»,     Edinburgh, Royaume-Uni, 29-30 août 2016,
  • Marie-Liesse Doublet, Matthieu Saubanère, Eric McCalla, Jean-Marie Tarascon
    The Intriguing Question of Anionic Redox in Layered Transition Metal Oxides    ,
    «IMLB 2016 - International Meeting on Li-Ion Batteries»,     Chicago, US, 19-24 juin 2016,
  • Marie-Liesse Doublet,
    Computational vs. Conceptual Chemistry for a Rational Design of Electrode Materials for Li-ion Batteries    ,
    «MicroEChem 2016 - Energy Storage Discussion»,     Queretaro, Mexique, 7-9 novembre 2016,
  • Eric Clot,
    DFT studies of copper-catalyzed formation of amide from alcohol and amine    ,
    «Japan-France-Spain Joint Symposium on Theoretical and Computational Science of Complex Systems»,     Kyoto, Japon, 26-28 octobre 2016,
  • Jean-Sébastien Filhol, N. Lespès
    Modeling Electrochemical Processes at the Solvent-Electrode Interface    ,
    «ISE 67th international meeting»,     The Hague, Netherlands, 21-26 août 2016,
  • Jean-Sébastien Filhol, Jean-Sébastien Filhol, N. Lespes
    Ab initio study of the Solvent-Electrode Interface in Li/Ion battery Materials    ,
    «MSE 2016, Darmstadt, Germany»,     Darmstadt, 27-29 septembre 2016,
  • Eric Clot,
    DFT Studies of homogeneous catalytic reactions: Cu-catalyzed formation of amides from alcohol and amine    ,
    «Gordon Research Conference: Organometallic Chemistry»,     Newport, Etats-Unis, 10-15 juillet 2016,
  • Fabien Gatti, David Mendive-Tapia, Hans-Dieter Meyer
    A multidimensional quantum mechanical treatment applied to picosecond electron transfer in plant cryptochromes    ,
    «The 15th Theoretical Chemistry Symposium»,     Hyderabad, Inde, 14-17 décembre 2016,
  • Fabien Gatti, Hans-Dieter Meyer, David Mendive-Tapia
    The Mutli-Configuration Time-Dependent Hartree (MCTDH) method: an approach to solve the time-dependent Schrödinger equation    ,
    «Universality in Few-Body Systems, Kalvi Institute for theoretical physics»,     Santa Barbara, USA, 14-30 novembre 2016,
  • Fabien Gatti,
    Quantum effects in Chemistry: some perspectives    ,
    «Symposium on 70th birthday of Lorenz Cederbaum»,     Heidelberg, Allemagne, 04-05 novembre 2016,
  • Fabien Gatti,
    Vibronic coupling Hamiltonian models for molecular systems with motions of large amplitude    ,
    «5th workshop on "High dimensional quantum dynamics: challenges and opportunities"»,     Rostock, Allemagne, 01-03 septembre 2016,
  • Fabien Gatti,
    Quantum coherent control of chemical processes: some perspectives    ,
    «XXXII Annual Meeting of the Reference Network on Theoretical and Computational Chemistry – (2016)»,     Barcelone, espagne, 04-05 juillet 2016,
  • Philippe Jund, Kinga Niedziolka, Patrick Hermet, Jean-Claude Tedenac,
    Modeling the properties of thermoelectric materials via first principles simulations    ,
    «TMS 2016»,     Nashville, USA, 14-18 février 2016,
  • Philippe Jund, Kinga Niedziolka, Patrick Hermet, Alexandre Berche,
    Design of thermoelectric materials via first principles calculations    ,
    «E-MRS 2016 Spring Meeting»,     Lille, France, 02-06 mai 2016,
  • Jean-Sébastien Filhol, Nicolas Lespes, Marie-Liesse Doublet,
    Using the electrochemical dimension for modeling surface and interfaces for energy materials    ,
    «Total Energy and Force Methods 2016»,     Luxembourg, 11-13 janvier 2016,
  • Marie-Liesse Doublet,
    Bulk and Interface Electrochemistry in Energy Materials for Li-Ion Batteries : Theory & Computational viewpoints    ,
    «ESPA 2016»,     Castellon, Espagne, 28 juin - 01 juillet 2016,
  • Marie-Liesse Doublet,
    Energy Materials from the Computational Point of View: Challenges and Related Issues    ,
    «TACC : Theory and Applications of Computational Chemistry»,     Seattle, USA, 28 août - 02 septembre 2016,
  • Marie-Liesse Doublet, Jean-Sébastien Filhol, Anne-Laure Dalverny, Rémi Khatib, Nicolas Lespes,
    Interface electrochemistry in Materials for Energy Storage    ,
    «CECAM»,     Lauzanne, Suisse, 18-20 janvier 2016,
Année 2015
  • Benjamin Lasorne, Fabien Gatti, A. Perveaux, D. Lauvergnat, A. Toth, G. J. Halasz, A. Vibok,
    Monitoring coherences in neutral molecules on the subfemtosecond timescale    ,
    «3rd XLIC General Meeting (COST Action CM1204 – XUV/X-Ray Light and Fast Ions for Ultrafast Chemistry)»,     Debrecen, Hongrie, 02-04 novembre 2015,
  • Benjamin Lasorne, Fabien Gatti, A. Perveaux, L. Joubert-Doriol, J. Jornet-Somoza, D. Lauvergnat, H.-D. Meyer, P. J. Castro, M. Reguero, D. Mendive-Tapia, M. A. Robb, M. J. Bearpark, G. A. Worth
    Diabatic strategies for photochemical quantum dynamics    ,
    «15th Chinese-French Workshop in Theoretical Chemistry (CFWTC 2015)»,     Strasbourg, France, 10-13 mai 2015,
  • Jean-Sébastien Filhol, Nicolas Lespes, Marie-Liesse Doublet,
    Ab Initio Modeling of the Solvent-Metal Electrochemical Interface    ,
    «Baccara & Hi-C joined Meeting, 2015»,     Tours, 6-7 octobre 2015,
  • Fabien Gatti,
    Controlling Chemical Reactions with laser pulses: Applications of the Multi-COnfiguration Time-Dependent Hartree (MCTDH) Method    ,
    «Energy materials Nanotechnology Meeting on Ultrafast Research»,     Las Vegas, Etats-Unis, 16-19 novembre 2015,
  • Marie-Liesse Doublet, Matthieu Saubanère, Mouna Ben Yahia, Marie-Liesse Doublet, Sébastien Lebègue
    Approche Conceptuelle pour Déterminer le Potentiel de Matériaux d'Electrodes pour Li-ion Batteries    ,
    «SF2M 2015»,     Paris, France, 26-28 octobre 2015,
  • Claude Leforestier,
    Spectroscopy as a Probe of Quantum Water Potentials    ,
    «XVIII Conference 'High Resolution Molecular Spectroscopy'»,     Tomsk (Russie), 30 juillet - 04 août 2015,
  • Eric Clot,
    Reactivity of titanium-hydrazido complexes from a computational perspective    ,
    «PACIFICHEM Meeting, Symposia on "Activation of Small Molecules by Electropositive Metals Related to Chemical Energy Conversion"»,     Honolulu, Etats-Unis, 10-15 décembre 2015,
  • Mouna Ben Yahia,
    ab initio calculations of miscroscopic and macroscopic properties of molecular and solid sate systems    ,
    «3 rd School on Crystal Structure Determination from Diffraction Data; Application on Powder samples»,     Sousse, Tunisie, 09-12 avril 2015,
  • Odile Eisenstein, Christophe Raynaud,
    Learning from calculated NMR Chemical tensors of carbon alkylidene complexes    ,
    «Challenges in Homogeneous Catalysis»,     Stockholm, Suède, 03-04 septembre 2015,
  • Odile Eisenstein, Christophe Raynaud, ,
    Learning from calculated NMR Chemical tensors of carbon alkylidene complexes    ,
    «International symposium on Olefin Metathesis»,     Gratz, Autriche, 11 juillet 2015,
  • Fabien Gatti,
    Applications of the Multi-Configuration Time-Dependent Hartree method to collisions and calculations of quantum resonances    ,
    «Theory extended workshop on "kinetics and scattering theory for astrophysics"»,     Garching, Allemagne, 25-27 novembre 2015,
  • Philippe Jund, Kinga Niedziolka, Patrick Hermet, Jean-Claude Tedenac, Alexandre Berche
    Design of thermoelectric materials via first principles calculations    ,
    «XVI International Forum on Thermoelectricity»,     Paris, France, 18-22 mai 2015,
  • Fabien Gatti, Benjamin Lasorne,
    Understanding and Controlling Chemical Reactions: Application of the Multi-Configuration Time-Dependent Hartree method    ,
    «31st meeting of Catalan Theoretical and Computational Chemists»,     Gérone, Espagne, 25-26 juin 2015,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Rémi Khatib, Jean-Sébastien Filhol,
    Interface electrochemistry in Materials for Energy Storage    ,
    «Psi-K Conference»,     San Sebastian, Espagne, 6-10 septembre 2015,
  • Fabien Gatti, Benjamin Lasorne,
    Understanding and Controlling Chemical Reactions: Application of the Multi-Configuration Time-Dependent Hartree method    ,
    «Pacifichem 2015»,     Honolulu, Etats-Unis, 15-20 décembre 2015,
  • Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer
    Molecular Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method: an overview    ,
    «4th International Symposium on Energy Challenges and Mechanics»,     Aberdeen, Ecosse, 11-13 août 2015,
  • Philippe Jund, Jean-Claude Tedenac, Alexandre Berche, Antony Lluch, Solange Vivès, Stéphane Gorsse
    Experimental Optimization of Thermoelectric Properties of HMS    ,
    «TMS 2015»,     Orlando, (USA), 16-19 mars 2015,
  • Philippe Jund, Kinga Niedziolka, Patrick Hermet,
    Design of Thermoelectric Materials via First Principles Calculations    ,
    «TMS 2015»,     Orlando, (USA), 16-19 mars 2015,
  • Fabien Gatti,
    Full ab inito Molecular Quantum Dynamics with the Multi-Configuration Time-Dependent Hartree (MCTDH) method    ,
    «5th Chinese-French-Workshop-Theoretical-Chemistry»,     Strasbourg, France, 10-13 mai 2015,
  • Fabien Gatti, Benjamin Lasorne,
    Understanding and Controlling Chemical Reactions: Applications of the multiconfiguration time-dependent Hartree (MCTDH)    ,
    «“Theoretical Challenges in Small Molecule Dynamics", satellite meeting of the ICQC 2015»,     Dalian, Chine, 04-08 juin 2015,
Année 2014
  • Marie-Liesse Doublet,
    Materials for Energy Storage : Challenges and Related Issues    ,
    «Workshop on Molecular Sciences: Facing-up to major societal challenges»,     Nancy, France, 2-3 octobre 2014,
  • Benjamin Lasorne, M. Araujo, C. S. M. Allan, D. Mendive-Tapia, M. J. Bearpark, G. A. Worth, M. A. Robb
    Gaussian-based direct quantum dynamics applied to non-adiabatic photochemistry    ,
    «Current Topics in Theoretical Chemistry (CTTC2014)»,     Nha Trang, Vietnam, 25-29 août 2014,
  • Claude Leforestier,
    Calculation of IR shifts of water clusters    ,
    «Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems»,     Telluride (USA), 14-18 juillet 2014,
  • Claude Leforestier,
    Calculation of IR shifts of water clusters    ,
    «Chemical Reactivity 2014»,     Bordeaux, 22-24 janvier 2014,
  • Odile Eisenstein,
    Challenges in Computational Chemistry    ,
    «Gordon Conference Organometallics»,     NewPort, Rhode Island US, 06 juillet 2014,
  • Odile Eisenstein,
    Modéliser en Chimie: Prendre ses rêves pour la réalité?    ,
    «Cérémonie Remise Epée»,     Montpellier, France, 17 novembre 2014,
  • Odile Eisenstein,
    La Chimie Théorique permet-elle de mieux comprendre la Réaction Chimique?    ,
    «Réunion Académie des Sciences»,     Paris, France, 11 mars 2014,
  • Odile Eisenstein,
    Non-classical CH-pi interactions: In control of diastereoselectivity    ,
    «WATOC»,     Santiago du Chili, Chili, 05-10 octobre 2014,
  • Odile Eisenstein,
    Back on Past Works with the eyes of Today: A perspective on the future    ,
    «RCTF»,     Paris, 01-07 juillet 2014,
  • Odile Eisenstein,
    Experimental and Computational Chemistry: an ideal partnership    ,
    «Chemistry, Crossway toward Interdisciplinary Science»,     Namur, Belgique, 03-04 juin 2014,
  • Marie-Liesse Doublet,
    Interface Electrochemistry in Li-ion Batteries    ,
    «PUMA – MIND 2014 - workshop on multiscale modeling for PEMFC»,     Grenoble, France, 12-13 juin 2014,
  • Marie-Liesse Doublet, Jean-Sébastien Filhol, Anne-Laure Dalverny, Rémi Khatib,
    Interface Electrochemistry in Li-ion Batteries    ,
    «65th Meeting of the International Society of Electrochemical»,     Lauzanne, Suisse, 31 août - 05 septembre 2014,
  • Marie-Liesse Doublet,
    Une Chimie Combinatoire pour l’Etablissement d’un Génome des Matériaux ?    ,
    «Chaire Annuelle sur l'Energie - Collège de France»,     France, 14 février 2014,
  • Odile Eisenstein,
    The Schrock Olefin Metathesis Catalysts: a computational perspective    ,
    «ISOM XX International Symposium on Olefin Metathesis»,     Nara, Japon, 14-19 juillet 2014,
  • Jean-Sébastien Filhol, Marie-Liesse Doublet, Nicolas Lespes,
    Including the electrochemical dimension into surface modelling and understanding    ,
    «WATOC 2014»,     Santiago, Chile, 5-10 octobre 2014,
  • Jean-Sébastien Filhol, Marie-Liesse Doublet, Nicolas Lespes,
    Ab Initio Electrochemistry at Interfaces: Tools for Predicting Energy Materials Properties    ,
    «MSE 2014»,     Darmstadt, Germany, 23-25 septembre 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,
Année 2013
  • Marie-Liesse Doublet,
    Interface Electrochemistry in Li-Ion Batteries    ,
    «CFCAM : 1st Workshop on Modeling Oxide/Water Interfaces and Reactivity»,     Paris, France, 9-10 décembre 2013,
  • Marie-Liesse Doublet,
    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, 9-13 septembre 2013,
  • Marie-Liesse Doublet, Matthieu Saubanère, Mouna Ben Yahia, Sébastien Lebègue
    Beyond the Inductive Effect for Increasing the Voltage of Cathodes in Li-Ion Batteries    ,
    «ECS 2013 - 224th Meeting of the Electrochemical Society»,     San Francisco, US, 27 octobre - 01 novembre 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    ,
    «CFCAM Modélisation multi‐échelle: applications aux procédés physico‐chimiques»,     Paris, 13-14 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,
Année 2012
  • Marie-Liesse Doublet,
    Analyse Locale et Liaison Chimique : Outils Théoriques Appliqués à la Conception de Nouvelles Batteries au Lithium    ,
    «Journées Francophones des Jeunes Physico-Chimistes»,     Dinard, France, 15-19 octobre 2012,
  • Marie-Liesse Doublet, Anne-Laure Dalverny, Jean-Sébastien Filhol,
    First-Principles Approach to Interface Electrochemistry in Li-Ion Batteries    ,
    «63rd Annual Meeting of the International Society of Electrochemistry»,     Prague, République Chèque, 19-24 août 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, J. Jornet-Somoza, M. A. Robb, H.-D. Meyer, D. 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,
  • 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,
Année 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, M. A. Robb, H.-D. Meyer
    The electronic excited states of ethylene and large-amplitude deformations: A dynamical symmetry group investigation    ,
    «ACS Fall 2011 National Meeting & Exposition»,     Denver, Colorado, 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,
Année 2010
  • Benjamin Lasorne, M. Araujo, C. S. M. Allan, M. J. Bearpark, G. A. Worth, M. 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, M. A. Robb, H.-D. 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, M. A. Robb, H.-D. 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,
Année 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, M. A. Robb, G. 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,
Année 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,
Année 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,
  • Philippe Jund, Sébastien Leroux,
    Numerical simulation of GeS2 based chalcogenides glasses    ,
    «Nanoscale order in amorphous and partially ordered solids»,     Cambridge, GB, 09-11 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,
Année 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,
  • Philippe Jund, Sébastien Leroux,
    Numerical simulation of GeS2 based chalcogenides glasses    ,
    «Simulation à l'échelle atomique des matériaux désordonnés (SiMaDes)»,     Strasbourg, FR, 19-20 octobre 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,
Année 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,
  • Philippe Jund, E. Sunyer; R. Jullien
    5th International Discussion Meeting on Relaxations in Complex Systems    ,
    «»,     Lille (France), 07 juillet - 13 août 2005,
  • Philippe Jund, S. Blaineau (ICGM)
    107th annual meeting of the American Ceramic Society    ,
    «»,     Baltimore (USA), 10-13 avril 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,

Institut Charles Gerhardt Montpellier - Direction

UMR 5253 - CNRS/UM/ENSCM
  • Université de Montpellier
  • Place Eugène Bataillon
  • CC 1700 - Bâtiment 17 -1er étage
  • Tel: +33 (0)4 67 14 93 50
  • Email: direction@icgm.fr

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