Jean-Sébastien Filhol, Arthur Hagopian, Marie-Liesse Doublet, Anja Kopac-Lautar, Electrolyte Stability / Reactivity in Mg-Batteries, «3rd International Symposium on Magnesium Batteries», Germany, 8-9 septembre 2020,
Benjamin Lasorne, On the preservation of coherence in the electronic wavepacket of a neutral and rigid polyatomic molecule, «UPAMON 2020 (ultrafast processes in atoms, molecules and nanosystems)», Debrecen, Hongrie [web-conference / covid-19], 03 décembre 2020,
Benjamin Lasorne, The scaling of the Schrödinger equations of quantum dynamics, «Algorithms in Quantum Molecular Dynamics (AlgDynQua) CIRM workshop», Marseille, France, 14-18 septembre 2020,
Philippe Jund, DEFECTS AND THEIR INFLUENCE ON THE THERMOELECTRIC PROPERTIES OF MATERIALS: AN AB INITIO STUDY, «TNano2020», Tbilisi (Republic of Georgia) (-> Zoom), 05-08 octobre 2020,
Marie-Liesse Doublet, Unified Anionic Redox in Li/Na-Ion Batteries, «IMLB International Meeting of Li-Batteries», Berlin, Allemagne, 21-26 juin 2020,
Marie-Liesse Doublet, Marie-Liesse Doublet, Les défis de la chimie théorique dans le domaine des matériaux pour l'énergie, «17ème RCTF - Rencontre des Chimistes Théoriciens Francophones», Bordeaux, France, 06-10 juillet 2020,
Marie-Liesse Doublet, Are Li-rich Transition Metal Oxides goog candidates for High-Energy-Density Batteries?, «PsiK conference 2020», Lauzanne, Suisse, 14-17 septembre 2020,
Marie-Liesse Doublet, Jean-Sébastien Filhol, Anja Kopac-Lautar, Jan Bitenc, Tomaz Rejec, Robert Dominko Interface Stability / Reactivity in Mg-Ion Batteries : A Grand canonical DFT approach, «International Battery Association - IBA 2020», Bled, Slovénie, 08-13 mars 2020,
Marie-Liesse Doublet, Conceptual Approaches to Energy Materials, «6th TYC Energy Materials Workshop: Batteries at the Atomic Scale», Londres, UK, 15-17 juillet 2020,
Année 2019
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Anisotropy of solid state NMR Chemical Shift signal informs on the π character of M-alkyl σ-bond in d0metal alkyl complexes, «ACS National Meeting», Orlando, USA, avril 2019,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Anisotropy of Solid-State NMR Chemical Shift Signal and the Analysis of the Metal Alkyl Bond in d0 Metal Alkyl Complexes: A Story Initiated by Josef Michl in the 80’s., «Josef Michl 80’s», Prague, mai 2019,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret, Richard A. Andersen, Christopher Gordon To have and have not: the NMR signature of metal-C π bond, «ISOM 23», Barcelone, Espagne, juillet 2019,
Philippe Jund, Alexandre Berche, Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations, «Materials Research Meeting 2019», Yokohama, Japan, 10-14 décembre 2019,
Benjamin Lasorne, Benjamin Gonon, Aurelie Perveaux, Fabien
Gatti, David Lauvergnat Local singularities and Lie algebra within a nonadiabatic context, «MFO workshop 1917 - Mathematical Methods in Quantum Molecular Dynamics», Oberwolfach, Allemagne, 21-27 avril 2019,
Benjamin Lasorne, Dynamique non adiabatique - méthodes et enjeux actuels, «RFCT - Rencontres Prospectives 2019 : "Modélisations multi-échelle"», Nantes, France, 11-13 juin 2019,
Marie-Liesse Doublet, The tricky question of Material Design in Computational Material Science, «9ème Journées de la SFCI (Société Française de ChemoInformatique)», Paris, France, 21-22 novembre 2019,
Marie-Liesse Doublet, Marie-Liesse Doublet, Unified Picture of Anionic Redox in Li/Na-Ion Batteries, «International Conference for Advanced Cathodes in Lithium and Sodium Batteries», Séoul, Corée, 11-13 novembre 2019,
Marie-Liesse Doublet, Conceptual & Computational Approaches to Condensed Matter, «Computing and Understanding in Quantum Molecular Methods», Toulouse, France, 03-06 septembre 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, Chemical Bonding Approaches to Energy Materials, «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, Christophe Raynaud, Christophe Copéret Analyzing reaction pathway: Is there an alternative to energy?, «Dalton 2018 meeting», Warwick, Royaume-Uni., avril 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Analyzing reaction pathway: Is there an alternative to energy?, «53rd Bürgenstock 2018», Brunnen, Switzerland, avril 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Analyzing reaction pathway: Is there an alternative to energy?, «NORDCO2», Tromsø, Norvège, mai 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Information about reactivity from NMR? An approach combining solid state NMR and quantum calculations, «QBICS 2018», Bath, Allemagne, septembre 2018,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Information about reactivity from NMR? An approach combining solid state NMR and quantum calculations, «Frontiers of Chemistry ArmFront. International meeting», Eravan, Armenia, octobre 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
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Understanding NMR chemical shifts in organometallic complexes: the molecular orbital saying, «ISACS: Challenges in Inorganic Chemistry», Manchester, United Kingdom, avril 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Have carbon-13 NMR chemical shifts predictive power for metathesis?, «Challenges in Computational chemistry», Stockholm, Suède, juin 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Have carbon-13 NMR chemical shifts predictive power for metathesis?, «ISOM 22», Zürich, Suisse, juillet 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Can Carbon 13 NMR chemical shifts inform on reactivity in Organometallic Chemistry, «WATOC», Munich, Germany, août 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Interpreting the NMR chemical Shift in Organometallic complexes: Another success of the MO approach, «Symposium LHFA 50th birthday», Toulouse, France, septembre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Can Carbon 13 NMR chemical Shift inform on reactivity in Organometallic complexes?, «SFB 813, International Symposium on Hypovalent chemistry», Bonn, Germany, octobre 2017,
Odile Eisenstein, Christophe Raynaud, Christophe Copéret Have Carbon 13 NMR chemical Shifts predictive power in catalysis?, «IH-HPCC17», Hangzhou, Chine, octobre 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
Odile Eisenstein, Christophe Raynaud, Xavier Solans-Monfort, Stéphanie Halbert, Christophe Copéret From reactivity to NMR chemical shifts: the case of the d0 alkene metathesis complexes, «Girona Seminars», Girona, Espagne, avril 2016,
Odile Eisenstein, Christophe Raynaud, Stéphanie Halbert, Christophe Copéret Learning from NMR chemical shifts, «International Symposium on Homogenous Catalysis XX», Kyoto, Japon, juillet 2016,
Odile Eisenstein, Christophe Raynaud, Stéphanie Halbert, Christophe Copéret Learning from NMR chemical shifts, «Gordon Research Conference Green Chemistry», Stowe, USA, août 2016,
Odile Eisenstein, Christophe Raynaud, Stéphanie Halbert, Christophe Copéret Learning from NMR chemical shifts, «TACC Meeting», Seattle, USA, août 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-hydrideProton 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 Effects 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,