Scientific Production Publications
Année 2021
Année 2020
Arthur Hagopian, Marie-Liesse Doublet and Jean-Sébastien Filhol Thermodynamic origin of dendrite growth in metal anode batteries,
Energy Environ. Sci. 2020 , 13, 5186 -5197
Christophe Raynaud, Eliott Norbert-Agaisse, Brian R James and Odile Eisenstein 31 P Chemical Shifts in Ru(II) Phosphine Complexes. A Computational Study of the Influence of the Coordination Sphere,
Inorg. Chem. 2020 , 59, 17038 -17048
E. Alleno, A. Berche, J -C. Crivello, A. Diack-Rasselio and P. Jund On the structure and electronic properties of Fe2 V0.8 W0.2 Al thin films,
Phys. Chem. Chem. Phys. 2020 , 22, 22549 -22554
Andras Csehi, Peter Badanko, Gabor J. Halasz, Agnes Vibok and Benjamin Lasorne On the preservation of coherence in the electronic wavepacket of a neutral and rigid polyatomic molecule,
J. Phys. B-At. Mol. Opt. Phys. 2020 , 53, 184005
Arthur Hagopian, Drejc Kopac, Jean-Sébastien Filhol and Anja Kopac Lautar Morphology evolution and dendrite growth in Li- and Mg-metal batteries: A potential dependent thermodynamic and kinetic multiscale ab initio study,
Electrochim. Acta 2020 , 353, 136493
Johannes de Boor, Alexandre Berche and Philippe Jund Density of States Effective Mass for p-Type Mg2 Si-Mg2 Sn Solid Solutions: Comparison between Experiments and First-Principles Calculations,
J. Phys. Chem. C 2020 , 124, 14987 -14996
Csaba Fabri, Benjamin Lasorne, Gabor J. Halasz, Lorenz S. Cederbaum and Agnes Vibok Striking Generic Impact of Light-Induced Non-Adiabaticity in Polyatomic Molecules,
J. Phys. Chem. Lett. 2020 , 11, 5324 -5329
Nicolas Goubard-Bretesché, Olivier Crosnier, Camille Douard, Antonella Iadecola, Richard Retoux, Christophe Payen, Marie-Liesse Doublet, Kazuaki Kisu, Etsuro Iwama, Katsuhiko Naoi, Frédéric Favier and Thierry Brousse Unveiling Pseudocapacitive Charge Storage Behavior in FeWO4 Electrode Material by Operando X-Ray Absorption Spectroscopy,
Small 2020 2002855
Anja Kopac Lautar, Arthur Hagopian and Jean-Sébastien Filhol Modeling interfacial electrochemistry: concepts and tools,
Phys. Chem. Chem. Phys. 2020 , 22, 10569 -10580
Yang Zhang, Peifeng Su, Benjamin Lasorne, Benoît Braida and Wei Wu A Novel Valence Bond Based Automatic Diabatisation Method by Compression,
J. Phys. Chem. Lett. 2020 , 11, 5295 -5301
Nele Konrad, Darya Meniailava, Irina Osadchuk, Jasper Adamson, Mohammed Hasan, Eric Clot, Riina Aav, Victor Borovkov and Dzmitry Kananovich Supramolecular chirogenesis in zinc porphyrins: Complexation with enantiopure thiourea derivatives, binding studies and chirality transfer mechanism,
J. Porphyr. Phthalocyanines 2020 , 24, 840 -849
Irina Osadchuk, Victor Borovkov, Riina Aav and Eric Clot Benchmarking computational methods and influence of guest conformation on chirogenesisin zinc porphyrin complexes,
Phys. Chem. Chem. Phys. 2020 , 22, 11025 -11037
Jian Yang, Veronica Postils, Michael I. Lipschutz, Meg Fasulo, Christophe Raynaud, Eric Clot, Odile Eisenstein and T. Don Tilley Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominantrole of silyl-over hydrido-nickel catalyticintermediates,
Chem. Sci. 2020 , 11, 5043 -5051
Soukaina Bennaamane, Maria F. Espada, Ikram Yagoub, Nathalie Saffon-Merceron, Noel Nebra, Marie Fustier-Boutignon, Eric Clot and Nicolas Mézailles Stepwise Functionalization of N2 at Mo: Nitrido to Imido to Amido – Factors Favoring Amine Elimination from the Amido Complex,
Eur. J. Inorg. Chem. 2020 , 2020, 1499 -1505
Alexandre Berche, Martin Talla Noutack, Marie-Liesse Doublet and Philippe Jund Unexpected band gap increase in the Fe2 VAl Heusler compound,
Materials Today Physics 2020 , 13, 100203
Leila Ben Amor, Besma Belgacem, Jean-Sébastien Filhol, Marie-Liesse Doublet, Mouna Ben Yahia and Rached Ben Hassen New p-type Al-substituted SrSnO3 perovskites for TCO applications?,
Chem. Commun. 2020 , 56, 2566 -2569
Anja Kopač Lautar, Jan Bitenc, Tomaž Rejec, Robert Dominko, Jean-Sébastien Filhol and Marie-Liesse Doublet Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study,
J. Am. Chem. Soc. 2020 , 142, 5146 -5153
Karine Molvinger, Rose-Marie Marin-Ayral and Jean-Sébastien Filhol Integrating Lecture and Laboratory Work for a Materials Chemistry Course to Engage and Motivate Students through Highly Visual and Intriguing Syntheses,
J. Chem. Educ. 2020 , 97, 866 -872
Raphael Mathias Peltzer, Jürgen Gauss, Odile Eisenstein and Michele Cascella The Grignard Reaction - Unraveling a Chemical Puzzle,
J. Am. Chem. Soc. 2020 , 142, 2984 -2994
Yorck Mohr, Marc Renom-Carrasco, Clément Demarcy, Elsje Alessandra Quadrelli, Clément Camp, Florian M. Wisser, Eric Clot, Chloe Thieuleux and Jérôme Canivet Regiospecificity in Ligand-Free Pd-Catalyzed C–H Arylation of Indoles: LiHMDS as Base and Transient Directing Group,
ACS Catal. 2020 , 10, 2713 -2719
Jean Vergnet, Matthieu Saubanère, Marie-Liesse Doublet and Jean-Marie Tarascon The Structural Stability of P2-Layered Na-Based Electrodes during Anionic Redox,
Joule 2020 , 4, 420 -434
Thibaud Etienne A comprehensive, self-contained derivation of the one-body density matrices from single-reference excited-state calculation methods using the equation-of-motion formalism,
Int. J. Quantum Chem. 2020 , 120, e26110
P. Hermet, J. Haines, D. Granier, M. Tillard and P. Jund Thermal dependence of the mechanical properties of NiTiSn using first-principles calculations and high-pressure X-ray diffraction,
J. Alloy. Compd. 2020 , 823, 153611
Année 2019
Etienne Mangaud, Benjamin Lasorne, Osman Atabek and Michèle Desouter-Lecomte Statistical distributions of the tuning and coupling collective modes at a conical intersection using the hierarchical equations of motion ,
J. Chem. Phys. 2019 , 151, 244102
Yutaka Aoki, Matthias Bauer, Thomas Braun, Jamie Cadge, David Davies, Derek Durand, Odile Eisenstein, Daniel Ess, Ian J S. Fairlamb, Natalie Fey, Simone Gallarati, Mike George, Megan Greaves, Meghan Halse, Alexander Hamilton, Jeremy Harvey, Anthony Haynes, Ulrich Hintermair, Alison Hulme, Youichi Ishii, Martin Jakoobi, Vidar Jensen, Pierre Kennepohl, Shigeki Kuwata, Aiwen Lei, Guy Lloyd-Jones, Jennifer Love, Kevin Lovelock, Jason Lynam, Stuart Macgregor, Todd Marder, Evert Jan Meijer, Patrick Morgan, Robert Morris, Joseph Mwansa, David Nelson, Aaron Odom, Robin N. Perutz, Markus Reiher, Joseph Renny, Jana Roithová, Laurel Schafer, David Schilter, Samuel Scott, John Slattery, James Walton, Jonathan Wilden, Chun-Yuen Wong, Tolga Yaman and Tom Young Physical methods for mechanistic understanding, general discussion,
Faraday Discuss. 2019 , 220, 144 -178
Matthias Bauer, Jamie Cadge, David Davies, Derek Durand, Odile Eisenstein, Daniel Ess, Natalie Fey, Simone Gallarati, Mike George, Alexander Hamilton, Jeremy Harvey, Ulrich Hintermair, Alison Hulme, Youichi Ishii, Vidar Jensen, Guy Lloyd-Jones, Jennifer Love, Jason Lynam, Stuart Macgregor, Todd Marder, Evert Jan Meijer, Patrick Morgan, Robert Morris, Joseph Mwansa, Aaron Odom, Robin N. Perutz, Markus Reiher, Laurel Schafer, John Slattery and Tom Young Computational and theoretical approaches for mechanistic understanding, general discussion,
Faraday Discuss. 2019 , 220, 464 -488
Yutaka Aoki, Thomas Braun, David Davies, Odile Eisenstein, Ian J S. Fairlamb, Natalie Fey, Mike George, Christopher Goult, Alexander Hamilton, Zhiliang Huang, Youichi Ishii, Martin Jakoobi, Shigeki Kuwata, Guy Lloyd-Jones, Jennifer Love, Jason Lynam, Stuart Macgregor, Todd Marder, Patrick Morgan, Joseph Mwansa, Aaron Odom, Robin N. Perutz, Markus Reiher, John Slattery, Maria Talavera, Gilian Thomas and Chun-Yuen Wong Understanding unusual element-element bond formation and activation, general discussion,
Faraday Discuss. 2019 , 220, 376 -385
Yutaka Aoki, Matthias Bauer, Thomas Braun, Jamie Cadge, George Clarke, Derek Durand, Odile Eisenstein, Simone Gallarati, Megan Greaves, Jeremy Harvey, Anthony Haynes, Ulrich Hintermair, Alison Hulme, Youichi Ishii, Martin Jakoobi, Vidar Jensen, Pierre Kennepohl, Shigeki Kuwata, Aiwen Lei, Guy Lloyd-Jones, Jennifer Love, Jason Lynam, Stuart Macgregor, Robert Morris, David Nelson, Aaron Odom, Robin N. Perutz, Markus Reiher, Joseph Renny, Jana Roithová, Laurel Schafer, Samuel Scott, Peter Seavill, John Slattery, Toshiro Takao, James Walton, Jonathan Wilden, Chun-Yuen Wong and Tom Young Mechanistic insight into organic and industrial transformations, general discussion,
Faraday Discuss. 2019 , 220, 282 -316
Odile Eisenstein Concluding remarks for ``Mechanistic Processes in Organometallic Chemistry'', the importance of a multidisciplinary approach,
Faraday Discuss. 2019 , 220, 489 -495
Laurent Mazouin, Matthieu Saubanère and Emmanuel Fromager Site-occupation Green's function embedding theory: A density functional approach to dynamical impurity solvers ,
Phys. Rev. B 2019 , 100, 195104
Alexandre Berche and Philippe Jund Thermoelectric power factor of pure and doped ZnSb via DFT based defect calculations,
Phys. Chem. Chem. Phys. 2019 , 21, 23056 -23064
David Balcells, Eric Clot, Stuart Macgregor, Feliu Maseras and Lionel Perrin A Career in Catalysis, Odile Eisenstein,
ACS Catal. 2019 , 9, 10375 -10388
Coelio Vallee, Matthieu Saubanère, Paula Sanz-Camacho, Yohan Biecher, Bernard Fraisse, Emmanuelle Suard, Gwenaëlle Rousse, Dany Carlier and Romain Berthelot Alkali-Glass Behavior in Honeycomb-Type Layered Li3-x Nax Ni2 SbO6 Solid Solution,
Inorg. Chem. 2019 , 58, 11546 -11552
Christopher P. Gordon, Christophe Raynaud, Richard A Andersen, Christophe Copéret and Odile Eisenstein Carbon-13 NMR Chemical Shift, A Descriptor for Electronic Structure and Reactivity of Organometallic Compounds,
Acc. Chem. Res. 2019 , 52, 2278 -2289
Quentin Jacquet, Antonella Iadecola, Matthieu Saubanère, Haifeng Li, Erik Berg, Jordi Cabana, Marie-Liesse Doublet and Jean-Marie Tarascon Charge Transfer Band Gap as an Indicator of Hysteresis in Li-Disordered Rock Salt Cathodes for Li-Ion Batteries,
J. Am. Chem. Soc. 2019 , 141, 11452 -11464
T. Latka, V. Shirvanyan, M. Ossiander, O. Razskazovskaya, A. Guggenmos, M. Jobst, M. Fieß, S. Holzner, A. Sommer, M. Schultze, C. Jakubeit, J. Riemensberger, B. Bernhardt, W. Helml, F. Gatti, Benjamin Lasorne, D. Lauvergnat, P. Decleva, J. Halász, Á. Vibók and R. Kienberger Femtosecond wave-packet revivals in ozone,
Phys. Rev. A 2019 , 99, 63405
Emmeline K -L. Ho and Benjamin Lasorne Diabatic pseudofragmentation and nonadiabatic excitation-energy transfer in meta-substituted dendrimer building blocks,
Comput. Theor. Chem. 2019 , 1156, 25 -36
Sebastian Wahl, Sayed El-Refaei, Ana Guilherme Buzanich, Patrick Amsalem, Kug-Seung Lee, Norbert Koch, Marie-Liesse Doublet and Nicola Pinna Zn0.35 Co0.65 O – A Stable and Highly Active Oxygen Evolution Catalyst Formed by Zinc Leaching and Tetrahedral Coordinated Cobalt in Wurtzite Structure,
Adv. Energy Mater. 2019 , 9, 1900328
Misae Otoyama, Quentin Jacquet, Antonella Iadecola, Matthieu Saubanère, Gwenaëlle Rousse and Jean-Marie Tarascon Synthesis and Electrochemical Activity of Some Na(Li)-Rich Ruthenium Oxides with the Feasibility to Stabilize Ru6+ ,
Adv. Energy Mater. 2019 , 9, 1803674
Mouna Ben Yahia, Jean Vergnet, Matthieu Saubanère and Marie-Liesse Doublet Unified picture of anionic redox in Li/Na-ion batteries,
Nat. Mater. 2019 , 18, 496 -502
Yujia Liu, Julien Bergès, Yassir Zaid, Fouad Ouazzani Chahdi, Arie Van Der Lee, Dominique Harakat, Eric Clot, Florian Jaroschik and Marc Taillefer Aerobic and Ligand-Free Manganese-Catalyzed Homocoupling of Arenes or Aryl Halides via in Situ Formation of Aryllithiums,
J. Org. Chem. 2019 , 84, 4413 -4420
Benjamin Gonon, Benjamin Lasorne, Gabriel Karras, Loic Joubert-Doriol, David Lauvergnat, Franck Billard, Bruno Lavorel, Olivier Faucher, Stephane Guerin, Edouard Hertz and Fabien Gatti A generalized vibronic-coupling Hamiltonian for molecules without symmetry: Application to the photoisomerization of benzopyran,
J. Chem. Phys. 2019 , 150, 124109
Duncan Bossion, Yohann Scribano and Gerard Parlant State-to-state quasi-classical trajectory study of the D + H2 collision for high temperature astrophysical applications,
J. Chem. Phys. 2019 , 150, 84301
Christopher T Gordon, Damien Culver, Matthew Conley, Odile Eisenstein, Richard A Andersen and Christophe Copéret π-Bond Character in Metal-Alkyl Compounds for C-H Activation: How, When, and Why?,
J. Am. Chem. Soc. 2019 , 141, 648 -656
Année 2018
Damon J. Gilmour, Jean-Michel P. Lauzon, Eric Clot and Laurel L. Schafer Ta-Catalyzed Hydroaminoalkylation of Alkenes: Insights into Ligand-Modified Reactivity Using DFT ,
Organometallics 2018 , 37, 4387 -4394
Quentin Jacquet, Antonella Iadecola, Matthieu Saubanère, Louis Lemarquis, Erik J. Berg, Daniel Alves Dalla Corte, Gwenaëlle Rousse, Marie-Liesse Doublet and Jean-Marie Tarascon Competition between Metal Dissolution and Gas Release in Li-Rich Li3 Ruy Ir1-y O4 Model Compounds Showing Anionic Redox ,
Chem. Mater. 2018 , 30, 7682 -7690
Xue Bai, Mariyappan Sathiya, Beatriz Mendoza-Sanchez, Antonella Iadecola, Jean Vergnet, Rémi Dedryvère, Matthieu Saubanère, Artem M. Abakumov, Patrick Rozier and Jean-Marie Tarascon Anionic Redox Activity in a Newly Zn-Doped Sodium Layered Oxide P2-Na2/3 Mn1-y Zny O2 (0 < y < 0.23) ,
Adv. Energy Mater. 2018 , 8, 1802379
Wei Li, Olaf J. Borkiewicz, Matthieu Saubanère, Marie-Liesse Doublet, Delphine Flahaut, Peter J. Chupas, Karena W. Chapman and Damien Dambournet Atomic Structure of 2 nm Size Metallic Cobalt Prepared by Electrochemical Conversion: An in Situ Pair Distribution Function Study ,
J. Phys. Chem. C 2018 , 122, 23861 -23866
Mark Lipke, Marie-Noëlle Poradowski, Christophe Raynaud, Odile Eisenstein and Don T. Tilley Catalytic Olefin Hydrosilations Mediated by Ruthenium η3 -H2 Si σ Complexes of Primary and Secondary Silanes,
ACS Catal. 2018 11513 -11523
Monique Tillard, Alexandre Berche and Philippe Jund Synthesis of Pure NiTiSn by Mechanical Alloying, An Investigation of the Optimal Experimental Conditions Supported by First Principles Calculations,
Metals 2018 , 8, 835
Lluis Artus Suarez, Zuzana Culakova, David Balcells, Wesley H. Bernskoetter, Odile Eisenstein, Karen I. Goldberg, Nilay Hazari, Mats Tilset and Ainara Nova The Key Role of the Hemiaminal Intermediate in the Iron-Catalyzed Deaminative Hydrogenation of Amides,
ACS Catal. 2018 , 8, 8751 -8762
Maria Espada, Soukaina Bennaamane, Qian Liao, Nathalie Saffon-Merceron, Stephane Massou, Eric Clot, Noel Nebra, Marie Fustier-Boutignon and Nicolas Mézailles Room-Temperature Functionalization of N2 to Borylamine at a Molybdenum Complex,
Angew. Chem.-Int. Edit. 2018 , 57, 12865 -12868
Ronan Rocaboy, David Dailler, Florian Zellweger, Markus Neuburger, Christophe Salomé, Eric Clot and Olivier Baudoin Domino Pd0 -Catalyzed C(sp3 )-H Arylation/Electrocyclic Reactions via Benzazetidine Intermediates,
Angew. Chem.-Int. Edit. 2018 , 57, 12131 -12135
Duncan Bossion, Yohann Scribano, Francois Lique and Gerard Parlant Ro-vibrational excitation of H2 by H extended to high temperatures,
Mon. Not. Roy. Astron. Soc. 2018 , 480, 3718 -3724
Duo Wei, Omar Sadek, Vincent Dorcet, Thierry Roisnel, Christophe Darcel, Emmanuel Gras, Eric Clot and Jean-Baptiste Sortais Selective mono N-methylation of anilines with methanol catalyzed by rhenium complexes, An experimental and theoretical study,
J. Catal. 2018 , 366, 300 -309
Y. Scribano, G. Parlant and B. Poirier Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions,
J. Chem. Phys. 2018 , 149, 021101
Pedro J. Castro, Aurelie Perveaux, David Lauvergnat, Mar Reguero and Benjamin Lasorne Ultrafast internal conversion in 4-aminobenzonitrile occurs sequentially along the seam,
Chem. Phys. 2018 , 509, 30 -36
David Zanuttini, Fabien Gatti and Roberto Marquardt CO quantum dynamics diffusion on Cu(100),
Chem. Phys. 2018 , 509, 3 -12
Christophe Gordon, Satoru Shirase, Keishi Yamamoto, Richard A Andersen, Odile Eisenstein and Christophe Copéret NMR chemical shift analysis decodes olefin oligo- and polymerization activity of d0 group 4 metal complexes,
Proceedings of the National Academy of Sciences of the United States of America 2018 , 115, E5867 -E5876
Andréa Martin, Marie-Liesse Doublet, Erhard Kemnitz and Nicola Pinna Reversible Sodium and Lithium Insertion in Iron Fluoride Perovskites,
Adv. Funct. Mater. 2018 , 28, 1802057
Alexis Grimaud, Antonella Iadecola, Dmitry Batuk, Matthieu Saubanère, Artem Abakumov, John Freeland, Jordi Cabana, Haifeng Li, Marie-Liesse Doublet, Gwenaëlle Rousse and Jean-Marie Tarascon Chemical Activity of the Peroxide/Oxide Redox Couple: Case Study of Ba5 Ru2 O11 in Aqueous and Organic Solvents,
Chem. Mater. 2018 , 30, 3882 -3893
Lukas S. Merz, Hubert Wadepohl, Eric Clot and Lutz H. Gade Dehydrogenative coupling of 4-substituted pyridines mediated by a zirconium(II) synthon: reaction pathways and dead ends,
Chem. Sci. 2018 , 9, 5223 -5232
Ali Darwiche, Marcus Fehse, Abdelfattah Mahmoud, Camille Fontaine, Bernard Fraisse, Raphael P. Hermann, Marie-Liesse Doublet, Laure Monconduit, Moulay T. Sougrati, Mouna Ben Yahia and Lorenzo Stievano The Electrochemical Sodiation of Sb Investigated by Operando X-ray Absorption and 121 Sb Mössbauer Spectroscopy: What Does One Really Learn?,
Batteries 2018 , 4, 25
Alexandre Berche and Philippe Jund Fully Ab-Initio Determination of the Thermoelectric Properties of Half-Heusler NiTiSn: Crucial Role of Interstitial Ni Defects,
Materials 2018 , 11, 868
Jean-Sébastien Filhol, Arie Van Der Lee, Gilles Roche, Guillaume Wantz, Joël J E. Moreau and Olivier J. Dautel Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion,
Chem. Sci. 2018 , 9, 3948 -3956
Mariyappan Sathiya, Quentin Jacquet, Marie-Liesse Doublet, Olesia M. Karakulina, Joke Hadermann and Jean-Marie Tarascon A Chemical Approach to Raise Cell Voltage and Suppress Phase Transition in O3 Sodium Layered Oxide Electrodes,
Adv. Energy Mater. 2018 , 8, 1702599
Jeffrey Bruffaerts, Alexandre Vasseur, Sukhdev Singh, Ahmad Masarwa, Dorian Didier, Liron Oskar, Lionel Perrin, Odile Eisenstein and Ilan Marek Zirconocene-Mediated Selective C–C Bond Cleavage of Strained Carbocycles: Scope and Mechanism,
J. Org. Chem. 2018 , 83, 3497 -3515
Alexandre Berche and Philippe Jund Ab initio description of the different phases in the Al-Fe-V system: Structure, magnetism and thermodynamics,
Comput. Mater. Sci. 2018 , 149, 28 -36
Francesco Foschi, Torsten Roth, Markus Enders, Hubert Wadepohl, Eric Clot and Lutz H. Gade Isolation and structural characterization of a titanacyclopropane as key intermediate in the double aryl Grignard addition to 2-(arylethynyl)pyridine derivatives,
Chem. Commun. 2018 , 54, 2228 -2231
Christopher P. Gordon, Keishi Yamamoto, Keith Searles, Satoru Shirase, Richard A. Andersen, Odile Eisenstein and Christophe Copéret Metal alkyls programmed to generate metal alkylidenes by α-H abstraction: prognosis from NMR chemical shift,
Chem. Sci. 2018 , 9, 1912 -1918
R. Pothin, R M. Ayral, A. Berche, P. Ziolkowski, G. Oppitz and P. Jund Computational and experimental analysis on Te-doped ZnSb thermoelectric material,
Mater. Res. Bull. 2018 , 101, 90 -99
David Mendive-Tapia, Etienne Mangaud, Thiago Firmino, Aurelien De La Lande, Michele Desouter-Lecomte, Hans-Dieter Meyer and Fabien Gatti Multidimensional Quantum Mechanical Modeling of Electron Transfer and Electronic Coherence in Plant Cryptochromes: The Role of Initial Bath Conditions,
J. Phys. Chem. B 2018 , 122, 126 -136
Alysson Duarte Rodrigues, Karim Fahsi, Xavier Dumail, Nathalie Masquelez, Arie Van Der Lee, Sonia Mallet-Ladeira, Romain Sibille, Jean-Sébastien Filhol and Sylvain G. Dutremez Joint Experimental and Computational Investigation of the Flexibility of a Diacetylene-Based Mixed-Linker MOF: Revealing the Existence of Two Low-Temperature Phase Transitions and the Presence of Colossal Positive and Giant Negative Thermal Expansions,
Chem.-Eur. J. 2018 , 24, 1586 -1605
Thibaud Etienne, Edoardo Mosconi and Filippo De Angelis Dynamical Rashba Band Splitting in Hybrid Perovskites Modeled by Local Electric Fields,
J. Phys. Chem. C 2018 , 122, 124 -132
Quentin Jacquet, Gwenaëlle Rousse, Antonella Iadecola, Matthieu Saubanère, Marie-Liesse Doublet and Jean-Marie Tarascon Electrostatic Interactions versus Second Order Jahn-Teller Distortion as the Source of Structural Diversity in Li3 MO4 Compounds (M = Ru, Nb, Sb and Ta),
Chem. Mater. 2018 , 30, 392 -402
Stéphanie Halbert, Simona Ispas, Christophe Raynaud and Odile Eisenstein Modelling the surface of amorphous dehydroxylated silica: the influence of the potential on the nature and density of defects,
New J. Chem. 2018 , 42, 1356 -1367
Jean-Sébastien Filhol, Anne-Laure Dalverny, Géraldine Leyral, Florence Rouessac and Laurent Bernaud Synthesizing and Playing with Magnetic Nanoparticles, A Comprehensive Approach to Amazing Magnetic Materials,
J. Chem. Educ. 2018 , 95, 121 -125
F. Acerbi, V. Guillard, M. Saubanère, C. Guillaume and N. Gontard Modelling CO2 transfer in foil ripened semi-hard Swiss-type cheese,
J. Food Eng. 2018 , 222, 73 -83
Fabrizio Murgia, Danielle Laurencin, Ephrem Terefe Weldekidan, Lorenzo Stievano, Laure Monconduit, Marie-Liesse Doublet and Romain Berthelot Electrochemical Mg alloying properties along the Sb1-x Bix solid solution,
Electrochim. Acta 2018 , 259, 276 -283
A. Berche and P. Jund Oxidation of half-Heusler NiTiSn materials, Implications for thermoelectric applications,
Intermetallics 2018 , 92, 62 -71
Année 2017
V. Ayzac, M. Raynal, B. Isare, J. Idé, P. Brocorens, R. Lazzaroni, Thibaud Etienne, A. Monari, X. Assfeld and Laurent Bouteiller Probing halogen--halogen interactions in solution,
Phys. Chem. Chem. Phys. 2017 , 19, 32443 -32450
Arnaud Perez, Quentin Jacquet, Dmitry Batuk, Antonella Iadecola, Matthieu Saubanère, Gwenaëlle Rousse, Dominique Larcher, Hervé Vezin, Marie-Liesse Doublet and Jean-Marie Tarascon Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li3 IrO4 ,
Nat. Energy 2017 , 2, 954 -962
Samuel Quintero-Duque, Haoquan Li, Luis C. Misal Castro, Vincent Dorcet, Thierry Roisnel, Eric Clot, Mary Grellier, Jean-Baptiste Sortais and Christophe Darcel N-Heterocyclic Carbene Iron Silyl Hydride Complexes,
Isr. J. Chem. 2017 , 57, 1216 -1221
N. Y. Phani Kumar, Torben Rogge, Santhivardhana Reddy Yetra, Alexander Bechtoldt, Eric Clot and Lutz Ackermann Mild Decarboxylative C-H Alkylation: Computational Insights for Solvent-Robust Ruthenium(II) Domino Manifold,
Chem.-Eur. J. 2017 , 23, 17449 -17453
Deven Estes, Christophe Gordon, Alexey Fedorov, Wei-Chih Liao, Henrike Ehrhorn, Celine Bittner, Manuel Luca Zier, Dirk Bockfeld, Ka Wing Chan, Odile Eisenstein, Christophe Raynaud, Matthias Tamm and Christophe Copéret Molecular and Silica-Supported Molybdenum Alkyne Metathesis: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis Catalysts,
J. Am. Chem. Soc. 2017 , 139, 17597 -17607
Subrahmanyam Bandaru, Ankita Katre, Jesús Carrete, Natalio Mingo and Philippe Jund Influence of Antisite Defects on the Thermoelectric Properties of Fe2 VAl,
Nanoscale Microscale Thermophys. Eng. 2017 , 21, 237 -246
Angelo Mullaliu, Moulay-Tahar Sougrati, Nicolas Louvain, Giuliana Aquilanti, Marie-Liesse Doublet, Lorenzo Stievano and Marco Giorgetti The electrochemical activity of the nitrosyl ligand in copper nitroprusside, a new possible redox mechanism for lithium battery electrode materials?,
Electrochim. Acta 2017 , 257, 364 -371
Nicolas Pétry, Hafid Benakki, Eric Clot, Pascal Retailleau, Farhate Guenoun, Fatima Asserar, Chakib Sekkat, Thomas-Xavier Metro, Jean Martinez and Frédéric Lamaty A mechanochemical approach to access the proline-proline diketopiperazine framework,
Beilstein J. Org. Chem. 2017 , 13, 2169 -2178
Benjamin Gonon, Aurelie Perveaux, Fabien Gatti, David Lauvergnat and Benjamin Lasorne On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections,
J. Chem. Phys. 2017 , 147, 114114
Simona Mellino, Laura C. Stevenson, Eric Clot and Philip Mountford Reactions of Titanium Imides and Hydrazides with Boranes,
Organometallics 2017 , 36, 3329 -3342
Benjamin A. Clough, Simona Mellino, Eric Clot and Philip Mountford New Scandium Borylimido Chemistry: Synthesis, Bonding, and Reactivity,
J. Am. Chem. Soc. 2017 , 139, 11165 -11183
Benjamin A. Clough, Simona Mellino, Andrey V. Protchenko, Martin Slusarczyk, Laura C. Stevenson, Matthew P. Blake, Bowen Xie, Eric Clot and Philip Mountford New Titanium Borylimido Compounds: Synthesis, Structure, and Bonding,
Inorg. Chem. 2017 , 56, 10794 -10814
P. Benigni, A. Berche, R. Pothin, A. Adenot, G. Mikaelian, R M. Ayral, P. Jund and J. Rogez Calorimetric measurement of the standard enthalpy of formation of ZnSb at 298 K,
Calphad-Comput. Coupling Ph. 2017 , 58, 204 -213
Keishi Yamamoto, Christopher P. Gordon, Wei-Chih Liao, Christophe Copéret, Christophe Raynaud and Odile Eisenstein Orbital Analysis of Carbon-13 Chemical Shift Tensors Reveals Patterns to Distinguish Fischer and Schrock Carbenes,
Angew. Chem.-Int. Edit. 2017 , 56, 10127 -10131
Shuwei Tang, Odile Eisenstein, Yoshiaki Nakao and Shigeyoshi Sakaki Aromatic C−H σ‑Bond Activation by Ni0 , Pd0 , and Pt0 Alkene Complexes: Concerted Oxidative Addition to Metal vs Ligand-toLigand H Transfer Mechanism,
Organometallics 2017 , 36, 2761 -2771
Mariachiara Pastore, Xavier Assfeld, Edoardo Mosconi, Antonio Monari and Thibaud Etienne Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory,
J. Chem. Phys. 2017 , 147, 024108
Christopher P. Gordon, Keishi Yamamoto, Wei-Chih Liao, Florian Allouche, Richard A Andersen, Christophe Copéret, Christophe Raynaud and Odile Eisenstein Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors,
ACS Central Sci. 2017 , 3, 759 -768
Odile Eisenstein, Jessica Milani and Robin N. Perutz Selectivity of C-H Activation and Competition between C-H and C-F Bond Activation at Fluorocarbons,
Chem. Rev. 2017 , 117, 8710 -8753
A. Berche, Jean-Claude Tedenac and P. Jund Phase separation in the half-Heusler thermoelectric materials (Hf,Ti,Zr)NiSn,
Scr. Mater. 2017 , 139, 122 -125
Nicolas Brisset, Grzegorz Chajewski, Alexandre Berche, Mathieu Pasturel, Adam P. Pikul and Olivier Tougait The actinide-platinum binaries Th3 Pt4 and U3 Pt4 : Crystallographic investigation and heavy-fermion behavior of the ferromagnetically ordered U3 Pt4 ,
J. Alloy. Compd. 2017 , 708, 175 -180
Edoardo Mosconi, Thibaud Etienne and Filippo De Angelis Rashba Band Splitting in Organohalide Lead Perovskites: Bulk and Surface Effects,
J. Phys. Chem. Lett. 2017 , 8, 2247 -2252
Emmeline Kim-Lien Ho, Thibaud Etienne and Benjamin Lasorne Vibronic properties of para -polyphenylene ethynylenes: TD-DFT insights,
J. Chem. Phys. 2017 , 146, 164303
Paul E. Pearce, Arnaud J. Perez, Gwenaelle Rousse, Matthieu Saubanère, Dmitry Batuk, Dominique Foix, Eric McCalla, Artem M. Abakumov, Gustaaf Van Tendeloo, Marie-Liesse Doublet and Jean-Marie Tarascon Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li2 IrO3 ,
Nat. Mater. 2017 , 16, 580 -586
Raphael M. Peltzer, Odile Eisenstein, Ainara Nova and Michele Cascella How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3 MgCl in Tetrahydrofuran,
J. Phys. Chem. B 2017 , 121, 4226 -4237
Jonathan Severin and Philippe Jund Thermal conductivity calculation in anisotropic crystals by molecular dynamics: Application to α-Fe2 O3 ,
J. Chem. Phys. 2017 , 146, 54505
David Mendive-Tapia, Thiago Firmino, Hans-Dieter Meyer and Fabien Gatti Towards a systematic convergence of Multi-Layer (ML) Multi-Configuration Time-Dependent Hartree nuclear wavefunctions: The ML-spawning algorithm,
Chem. Phys. 2017 , 482, 113 -123
L. Jonas L. Häller, Elena Mas-Marzá, Mateusz K. Cybulski, Rajashekharayya A. Sanguramath, Stuart A. Macgregor, Mary F. Mahon, Christophe Raynaud, Christopher A. Russell and Michael K. Whittlesey Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4 (L)H0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2 , N2 , CO, MeCN, O2 , P4 , SO2 , H- , F- and Cl- ) and their [Ru(R2 PCH2 CH2 PR2 )2 (L)H]+ congeners,
Dalton Trans. 2017 , 46, 2861 -2873
Aurelie Perveaux, Maxime Lorpĥelin, Benjamin Lasorne and David Lauvergnat Fast and slow excited-state intramolecular proton transfer in 3-hydroxychromone: A two-state story?,
Phys. Chem. Chem. Phys. 2017 , 19, 6579 -6593
Subrahmanyam Bandaru and Philippe Jund Electronic structure of the Heusler compound Fe2 VAl and its point defects by ab initio calculations,
Phys. Status Solidi B-Basic Solid State Phys. 2017 , 254, 1600441
Alexis Grimaud, Arnaud Demortière, Matthieu Saubanère, Walid Dachraoui, Martial Duchamp, Marie-Liesse Doublet and Jean-Marie Tarascon Activation of surface oxygen sites on an iridium-based model catalyst for the oxygen evolution reaction,
Nat. Energy 2017 , 2, 16189
Ying Xie, Matthieu Saubanère and Marie-Liesse Doublet Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries,
Energy Environ. Sci. 2017 , 10, 266 -274
Duo Wei, Thierry Roisnel, Christophe Darcel, Eric Clot and Jean-Baptiste Sortais Hydrogenation of Carbonyl Derivatives with a Well- Defined Rhenium Precatalyst,
ChemCatChem 2017 , 9, 80 -83
Sergio S. Rozenel, Lionel Perrin, Odile Eisenstein and Richard A Andersen Experimental and DFT Computational Study of β‐Me and β‐H Elimination Coupled with Proton Transfer: From Amides to Enamides in Cp*2 MX (M = La, Ce),
Organometallics 2017 , 36, 97 -108
Alexandre Berche, Jean-Claude Tedenac and Philippe Jund Phase stability of nickel and zirconium stannides,
J. Phys. Chem. Solids 2017 , 103, 40 -48
Année 2016
Thibaud Etienne, Hugo Gattuso, Catherine Michaux, Antonio Monari, Xavier Assfeld and Eric Perpète Fluorene-imidazole dyes excited states from first-principles calculations-Topological insights,
Theoretical Chemistry Accounts: Theory, Computation, and Modeling 2016 , 135,
Li Liu, Thibaut Duchanois, Thibaud Etienne, Antonio Monari, Marc Beley, Xavier Assfeld, Stefan Haacke and Philippe C Gros A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes,
Phys. Chem. Chem. Phys. 2016 , 18, 12550 -12556
Mariachiara Pastore, Thibaud Etienne and Filippo De Angelis Structural and electronic properties of dye-sensitized TiO 2 for solar cell applications, from single molecules to self-assembled monolayers,
J. Mater. Chem. C 2016 , 4, 4346 -4373
Thibaud Etienne, Edoardo Mosconi and Filippo De Angelis Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites, A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?,
J. Phys. Chem. Lett. 2016 , 7, 1638 -1645
Arnaud J. Perez, Dmitry Batuk, Matthieu Saubanère, Gwenaelle Rousse, Dominique Foix, Eric McCalla, Erik J. Berg, Romain Dugas, Karel H W. van den Bos, Marie-Liesse Doublet, Danielle Gonbeau, Artem M. Abakumov, Gustaaf Van Tendeloo and Jean-Marie Tarascon Strong Oxygen Participation in the Redox Governing the Structural and Electrochemical Properties of Na-Rich Layered Oxide Na2 IrO3 ,
Chem. Mater. 2016 , 28, 8278 -8288
Lionel Perrin, Kevin J T. Carr, David McKay, Claire L. McMullin, Stuart A. Macgregor and Odile Eisenstein Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?,
Struct. Bond. 2016 , 167, 1 -37
David Mendive-Tapia, Luuk Kortekaas, Jorn D. Steen, Aurelie Perrier, Benjamin Lasorne, Wesley R. Browne and Denis Jacquemin Accidental degeneracy in the spiropyran radical cation: Charge transfer between two orthogonal rings inducing ultra-efficient reactivity,
Phys. Chem. Chem. Phys. 2016 , 18, 31244 -31253
Aude Giard, Jean-Sébastien Filhol, Franck Jolibois, Florine Cavelier and Dorothée Berthomieu Prediction of pKa Using DFT: the Nicotianamine Polyacid Example,
J. Chem. Theory Comput. 2016 , 12, 5493 -5500
P. Benigni, G. Mikaelian, R. Pothin, A. Berche, R.M. Ayral, J.C. Tedenac and P. Jund Measurement of the heat capacity of ZnSb by DSC between 300 and 673 K,
Calphad-Comput. Coupling Ph. 2016 , 55, 238 -242
Alexandre Berche, Jean Claude Tedenac and Philippe Jund Thermodynamic description of the Cr-Mn-Si system,
Calphad-Comput. Coupling Ph. 2016 , 55, 181 -188
Piero Decleva, Nicola Quadri, Aurelie Perveaux, David Lauvergnat, Fabien Gatti, Benjamin Lasorne, Gabor J. Halasz and Agnes Vibok Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra,
Sci Rep 2016 , 6, 36613
Barbara Milani, Giulia Licini, Eric Clot and Martin Albrecht Small Molecule Activation,
Dalton Trans. 2016 , 45, 14419 -14420
Meiling Sun, Gwenaëlle Rousse, Matthieu Saubanère, Marie-Liesse Doublet, Daniel Dalla Corte and Jean-Marie Tarascon A2 VO(SO4 )2 (A = Li, Na) as Electrodes for Li-Ion and Na-Ion Batteries,
Chem. Mater. 2016 , 28, 6637 -6643
Alexandre Berche, Jean Claude Tedenac and Philippe Jund Phase diagram and enthalpy of formation of Hf-Ni-Sn,
Comput. Mater. Sci. 2016 , 125, 271 -277
Lucien Boulet-Roblin, Claire Villeveille, Philippe Borel, Cecile Tessier, Petr Novak and Mouna Ben Yahia Versatile Approach Combining Theoretical and Experimental Aspects of Raman Spectroscopy To Investigate Battery Materials, The Case of the LiNi0.5 Mn1.5 O4 Spinel,
J. Phys. Chem. C 2016 , 120, 16377 -16382
Matthieu Saubanère, Marie-Bernadette Lepetit and Gustavo M. Pastor Interaction-energy functional of the Hubbard model: Local formulation and application to low-dimensional lattices,
Phys. Rev. B 2016 , 94, 045102
A.S. Muzas, F. Gatti, F. Martin and C. Diaz Diffraction of H from LiF(001), From slow normal incidence to fast grazing incidence,
Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms 2016 , 382, 49 -53
Thiago Firmino, Etienne Mangaud, Fabien Cailliez, Adrien Devolder, David Mendive-Tapia, Fabien Gatti, Christoph Meier, Michèle Desouter-Lecomte and Aurelien De La Lande Quantum effects in ultrafast electron transferswithin cryptochromes,
Phys. Chem. Chem. Phys. 2016 , 18, 21442 -21457
Florian Strauss, Gwenaëlle Rousse, Daniel Alves Dalla Corte, Mohamed Ben Hassine, Matthieu Saubanère, Mingxue Tang, Hervé Vezin, Matthieu Courty, Robert Dominko and Jean-Marie Tarascon Electrochemical activity and high ionic conductivity of lithium copper pyroborate Li6 CuB4 O10 ,
Phys. Chem. Chem. Phys. 2016 , 18, 14960 -14969
Patrick Hermet and Philippe Jund Lattice thermal conductivity of NiTiSn half-Heusler thermoelectric materials from first-principles calculations,
J. Alloy. Compd. 2016 , 688, 248 -252
Zhiqiang Zhao, Jun Chen, Zhaojun Zhang, Dong H. Zhang, David Lauvergnat and Fabien Gatti Full-dimensional vibrational calculations of five-atom molecules using a combination of Radau and Jacobi coordinates: Applications to methane and fluoromethane,
J. Chem. Phys. 2016 , 144, 204302
Gudrun T. Plundrich, Hubert Wadepohl, Eric Clot and Lutz H. Gade η6 -Arene-Zirconium-PNP-Pincer Complexes, Mechanism of Their Hydrogenolytic Formation and Their Reactivity as Zirconium(II) Synthons,
Chem.-Eur. J. 2016 , 22, 9283 -9292
Alexandre Berche, Jean-Claude Tedenac, Iu Fartushna and Philippe Jund Calphad assessment of the Ni-Sn-Ti system,
Calphad-Comput. Coupling Ph. 2016 , 54, 67 -75
David Balcells, Eric Clot, Odile Eisenstein, Ainara Nova and Lionel Perrin Deciphering Selectivity in Organic Reactions: A Multifaceted Problem,
Acc. Chem. Res. 2016 , 49, 1070 -1078
R. Pothin, R M. Ayral, A. Berche, D. Granier, F. Rouessac and P. Jund Preparation and properties of ZnSb thermoelectric materialthrough mechanical-alloying and Spark Plasma Sintering,
Chem. Eng. J. 2016 , 299, 126 -134
David Balcells, Odile Eisenstein, Mats Tilset and Ainara Nova Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective,
Dalton Trans. 2016 , 45, 5504 -5513
Meiling Sun, Gwenaëlle Rousse, Daniel Dalla Corte, Matthieu Saubanère, Marie-Liesse Doublet and Jean-Marie Tarascon A Fully Ordered Triplite, LiCuSO4 F,
Chem. Mater. 2016 , 28, 1607 -1610
Matthieu Saubanère, Eric McCalla, Jean-Marie Tarascon and Marie-Liesse Doublet The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries,
Energy Environ. Sci. 2016 , 9, 984 -991
M. del Cueto, A. S. Muzas, G. Füchsel, F. Gatti, F. Martin and C. Diaz Role of van der Waals forces in the diffraction of noble gases from metal surfaces,
Phys. Rev. B 2016 , 93, 060301
Stéphanie Halbert, Christophe Copéret, Christophe Raynaud and Odile Eisenstein Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts,
J. Am. Chem. Soc. 2016 , 138, 2261 -2272
Giovanni Bistoni, Sergio Rampino, Nicola Scafuri, Gianluca Ciancaleoni, Daniele Zuccaccia, Leonardo Belpassi and Francesco Tarantelli How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes,
Chem. Sci. 2016 , 7, 1174 -1184
Romain Pothin, Rose-Marie Ayral, Alexandre Berche, Florence Rouessac and Philippe Jund Interest of the differential thermal analysis on the characterization of a thermoelectric material, ZnSb,
J. Alloy. Compd. 2016 , 657, 358 -365
Filippo Acerbi, Valérie V. Guillard, Carole Guillaume, Mathieu Saubanère and Nathalie Gontard An appraisal of the impact of compositional and ripening parameters on CO2 diffusivity in semi-hard cheese,
Food Chem. 2016 , 194, 1172 -1179
Année 2015
Walid Sharmoukh, Antonio Attanzio, Eva Busatto, Thibaud Etienne, Stefano Carli, Antonio Monari, Xavier Assfeld, Marc Beley, Stefano Caramori and Philippe Gros 2,5-Dithienylpyrrole (DTP) as a donor component in DTP--$pi$--A organic sensitizers, photophysical and photovoltaic properties,
RSC Adv. 2015 , 5, 4041 -4050
Thibaut Duchanois, Thibaud Etienne, Cristina Cebrian, Li Liu, Antonio Monari, Marc Beley, Xavier Assfeld, Stefan Haacke and Philippe C Gros An Iron-Based Photosensitizer with Extended Excited-State Lifetime, Photophysical and Photovoltaic Properties,
Eur. J. Inorg. Chem. 2015 2469 -2477
Thibaud Etienne Transition matrices and orbitals from reduced density matrix theory,
J. Chem. Phys. 2015 , 142,
Thibaud Etienne Probing the Locality of Excited States with Linear Algebra,
J. Chem. Theory Comput. 2015 , 11, 1692 -1699
Eric McCalla, Artem M. Abakumov, Matthieu Saubanère, Dominique Foix, Erik J. Berg, Gwenaelle Rousse, Marie-Liesse Doublet, Danielle Gonbeau, Petr Novak, Gustaaf Van Tendeloo, Robert Dominko and Jean-Marie Tarascon Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries,
Science 2015 , 350, 1516 -1521
Hong-Peng Jia, Eric Gouré, Xavier Solans-Monfort, Jessica Llop Castelbou, Catherin Chow, Mostafa Taoufik, Odile Eisenstein and Elsje Alessandra Quadrelli Hydrazine N−N Bond Cleavage over Silica-Supported TantalumHydrides,
Inorg. Chem. 2015 , 54, 11648 -11659
Torsten Roth, Hubert Wadepohl, Eric Clot and Lutz H. Gade Azaphilic versus Carbophilic Coupling at C=N Bonds: Key Steps in Titanium-Assisted Multicomponent Reactions,
Chem.-Eur. J. 2015 , 21, 18730 -18738
William T S. Cole, Ray S. Fellers, Mark R. Viant, Claude Leforestier and Richard J. Saykally Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibration,
J. Chem. Phys. 2015 , 143, 154306
Hania Ahouari, Gwenaëlle Rousse, Juan Rodriguez-Carvajal, Moulay Tahar Sougrati, Matthieu Saubanère, Matthieu Courty, Nadir Recham and Jean-Marie Tarascon Unraveling the Structure of Iron(III) Oxalate Tetrahydrate and Its Reversible Li Insertion Capability,
Chem. Mater. 2015 , 27, 1631 -1639
Benjamin Lasorne, Arnaud Fihey, David Mendive-Tapia and Denis Jacquemin A curve-crossing model to rationalize and optimize diarylethene dyads,
Chem. Sci. 2015 , 6, 5695 -5702
Matthieu Sala, Stéphane Guerin and Fabien Gatti Quantum dynamics of the photostability of pyrazine,
Phys. Chem. Chem. Phys. 2015 , 17, 29518 -29530
Steve Ndengué, Dawes Richard, Fabien Gatti and Hans-Dieter Meyer Resonances of HCO Computed Using an Approach Based on the Multiconfiguration Time-Dependent Hartree Method,
J. Phys. Chem. A 2015 , 119, 12043 -12051
Gareth W. Richings, Iakov Polyak, Kaite E. Spinlove, Graham A. Worth, Irene Burghardt and Benjamin Lasorne Quantum dynamics simulations using Gaussian wavepackets: The vMCG method,
Int. Rev. Phys. Chem. 2015 , 34, 269 -308
Eric McCalla, Annigere S. Prakash, Erik Berg, Matthieu Saubanère, Artem M. Abakumov, Dominique Foix, Benedikt Klobes, Moulay-Tahar Sougrati, Gwenaelle Rousse, Florent Lepoivre, Sathiya Mariyappan, Marie-Liesse Doublet, Danielle Gonbeau, Petr Novak, Gustaaf Van Tendeloo, Raphaël P. Hermann and Jean-Marie Tarascon Reversible Li-Intercalation through Oxygen Reactivity in Li-Rich Li-Fe-Te Oxide Materials,
J. Electrochem. Soc. 2015 , 162, A1341 -A1351
Meiling Sun, Gwenaëlle Rousse, Artem M. Abakumov, Matthieu Saubanère, Marie-Liesse Doublet, Juan Rodriguez-Carjaval, Gustaaf Van Tendeloo and Jean-Marie Tarascon Li2 Cu2 O(SO4 )2 : a Possible Electrode for Sustainable Li-Based Batteries Showing a 4.7 V Redox Activity vs Li+ /Li0 ,
Chem. Mater. 2015 , 27, 3077 -3087
D. Meggiolaro, G. Gigli, A. Paolone, P. Reale, M.-L. Doublet and S. Brutti Origin of the Voltage Hysteresis of MgH2 Electrodes in Lithium Batteries,
J. Phys. Chem. C 2015 , 119, 17044 -17052
Piotr Jankowski, Garold Murdachaew, Robert Bukowski, Omololu Akin-Ojo, Claude Leforestier and Krzystzof Swalewicz Ab Initio Water Pair Potential with Flexible Monomers,
J. Phys. Chem. A 2015 , 119, 2940 -2964
Stephan Steinmann, Carine Michel, Renate Schwiedernoch, Jean-Sébastien Filhol and Philippe Sautet Modeling the HCOOH/CO2 Electrocatalytic Reaction, When Details Are Key,
ChemPhysChem 2015 , 16, 2307 -2311
Christopher J. Wallis, Gilles Alcaraz, Alban S. Petit, Amalia I. Poblador-Bahamonde, Eric Clot, Christian Bijani, Laure Vendier and Sylviane Sabo-Etienne A Highly Effective Ruthenium System for the Catalyzed Dehydrogenative Cyclization of Amine--Boranes to Cyclic Boranes under Mild Conditions,
Chem.-Eur. J. 2015 , 21, 13080 -13090
Laura C. Stevenson, Simona Mellino, Eric Clot and Philip Mountford Reactions of Titanium Hydrazides with Silanes and Boranes, N--N Bond Cleavage and N Atom Functionalization,
J. Am. Chem. Soc. 2015 , 137, 10140 -10143
Nicolas Lespes and Jean-Sébastien Filhol Using Implicit Solvent in Ab Initio Electrochemical Modeling, Investigating Li+ /Li Electrochemistry at a Li/Solvent Interface,
J. Chem. Theory Comput. 2015 , 11, 3375 -3382
Steve Ndengué, Dawes Richard and Fabien Gatti Rotational Excitations in CO--CO Collisions at Low Temperature, Time-Independent and Multiconfigurational Time-Dependent Hartree Calculations,
J. Phys. Chem. A 2015 , 119, 7712 -7723
Hsueh-ju Liu, Clark Landis, Christophe Raynaud, Odile Eisenstein and Don T. Tilley Donor-Promoted 1,2-Hydrogen Migration from Silicon to a Saturated Ruthenium Center and Access to Silaoxiranyl and Silaiminyl Complexes,
J. Am. Chem. Soc. 2015 , 137, 9186 -9194
Philipp M. Holstein, Maria Vogler, Paolo Larini, Guillaume Pilet, Eric Clot and Olivier Baudoin Efficient Pd0 -Catalyzed Asymmetric Activation of Primary and Secondary C--H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases,
ACS Catal. 2015 , 5, 4300 -4308
Aurelie Perveaux, Pedro J. Castro, David Lauvergnat, Mar Reguero and Benjamin Lasorne Intramolecular charge transfer in 4-aminobenzonitrile does not need the twist and may not need the bend,
J. Phys. Chem. Lett. 2015 , 6, 1316 -1320
Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein Metallacyclobutanes from Schrock-Type d0 Metal Alkylidene Catalysts: Structural Preferences and Consequences in Alkene Metathesis,
Organometallics 2015 , 34, 1668 -1680
Alexandre Vasseur, Lionel Perrin, Odile Eisenstein and Ilan Marek Remote functionalization of hydrocarbons with reversibility enhanced stereocontrol,
Chem. Sci. 2015 , 6, 2770 -2776
Kinga Niedziolka and Philippe Jund Influence of the Exchange--Correlation Functional on the Electronic Properties of ZnSb as a Promising Thermoelectric Material,
J. Electron. Mater. 2015 , 44, 1540 -1546
Alexandre Berche, Jean-Claude Tedenac and Philippe Jund Ab initio calculations and CALPHAD description of Cr-Ge-Mn and Cr-Ge-Si,
Calphad-Comput. Coupling Ph. 2015 , 49, 50 -57
Kate F. Donnelly, Ralte Lalrempuia, Helge Müller-Bunz, Eric Clot and Martin Albrecht Controlling the Selectivity of C–H Activation in Pyridinium Triazolylidene Iridium Complexes: Mechanistic Details and Influence of Remote Substituents,
Organometallics 2015 , 34, 858 -869
Alexandre Berche, Elodie Théron-Ruiz, Jean Claude Tedenac and Philippe Jund Thermodynamic study of the Ge-Mn-Si system,
J. Alloy. Compd. 2015 , 632, 10 -16
Filippo Lipparini, Louis Lagardère, Christophe Raynaud, Benjamin Stamm, Eric Cancès, Benedetta Mennucci, Michael Schnieders, Pengju Ren, Yvon Maday and Jean-Philip Piquemal Polarizable Molecular Dynamics in a Polarizable Continuum Solvent,
J. Chem. Theory Comput. 2015 , 11, 623 -634
Matthieu Saubanère, Mouna Ben Yahia, Frédéric Lemoigno and Marie-Liesse Doublet Influence of polymorphism on the electrochemical behavior of Mx Sb negative electrodes in Li/Na batteries,
J. Power Sources 2015 , 280, 695 -702
M. Sathiya, Artem M. Abakumov, D. Foix, G. Rousse, K. Ramesha, H. Vezin, C.P. Laisa, A. Prakash, D. Gonbeau, Matthieu Saubanère, M.-L. Doublet, G. VanTendeloo and J.-M. Tarascon Origin of voltage decay in high-capacity layered oxide electrodes,
Nat. Mater. 2015 , 14, 230 -238
Nicolas Lespes and J -S. Filhol Using the electrochemical dimension to build water/Ru(0001) phase diagram,
Surf. Sci. 2015 , 631, 8 -16
Année 2014
Thibaut Duchanois, Thibaud Etienne, Marc Beley, Xavier Assfeld, Eric A. Perpete, Antonio Monari and Philippe C Gros Heteroleptic Pyridyl-Carbene Iron Complexes with Tuneable Electronic Properties,
Eur. J. Inorg. Chem. 2014 3747 -3753
Thibaud Etienne, Xavier Assfeld and Antonio Monari Toward a Quantitative Assessment of Electronic Transitions' Charge-Transfer Character,
J. Chem. Theory Comput. 2014 , 10, 3896 -3905
Thibaud Etienne, Catherine Michaux, Antonio Monari, Xavier Assfeld and Eric Perpète Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model,
Dyes and Pigments 2014 , 100, 24 -31
Thibaud Etienne, Hugo Gattuso, Antonio Monari and Xavier Assfeld QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA,
Comput. Theor. Chem. 2014 , 1040-1041, 367 -372
Thibaud Etienne, Xavier Assfeld and Antonio Monari QM/MM calculation of absorption spectra of complex systems, The case of human serum albumin,
Comput. Theor. Chem. 2014 , 1040-1041, 360 -366
Thibaud Etienne, Xavier Assfeld and Antonio Monari New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge,
J. Chem. Theory Comput. 2014 , 10, 3906 -3914
Burcu Dedeoglu, Antonio Monari, Thibaud Etienne, Viktorya Aviyente and Alimet Sema Özen Detection of Nitroaromatic Explosives Based on Fluorescence Quenching of Silafluorene- and Silole-Containing Polymers, A Time-Dependent Density Functional Theory Study,
J. Phys. Chem. C 2014 , 118, 23946 -23953
Thibaud Etienne, Laurent Chbibi, Catherine Michaux, Eric Perpète, Xavier Assfeld and Antonio Monari All-organic chromophores for dye-sensitized solar cells, A theoretical study on aggregation,
Dyes and Pigments 2014 , 101, 203 -211
M. Saubanère and G.M. Pastor Lattice density-functional theory of the attractive Hubbard model,
Phys. Rev. B 2014 , 90, 125128
Jens H. Aasheim, Heike Fliegl, Einar Uggerud, Tore Bonge-Hansen and Odile Eisenstein Stereoselectivity through a network of non-classical CH weak interactions: a prospective study of a bicyclic organocatalytic scaffold,
New J. Chem. 2014 , 38, 5975 -5982
T. A. Odintsova, M. Yu. Tretyakov, A. F. Krupnov and C. Leforestier The water dimer millimeter-wave spectrum at ambient conditions: A simple model for practical applications,
J. Quant. Spectrosc. Radiat. Transf. 2014 , 140, 75 -80
Catherine Colinet, Philippe Jund and Jean-Claude Tedenac NiTiSn a material of technological interest: Ab initio calculations of phase stability and defects,
Intermetallics 2014 , 46, 103 -110
Gu Xiaoyang, Shi-Hai Dong, Jian-Qiang Sun and Fabien Gatti Symmetry and Group Theory and Its Application to Few-Body Physics,
Adv. Math. Phys. 2014 , 214, 486420
Christos E. Kefalidis, Michaël Davi, Philipp M. Holstein, Eric Clot and Olivier Baudoin Mechanistic Study of the Selectivity of Olefin versus Cyclobutene Formation by Palladium(0)-Catalyzed Intramolecular C(sp3 )--H Activation,
J. Org. Chem. 2014 , 79, 11903 -11910
Audrey Cassen, Laure Vendier, Jean-Claude Daran, Amalia Poblador-Bahamonde, Eric Clot, Gilles Alcaraz and Sylviane Sabo-Etienne B-C Bond Cleavage and Ru-C Bond Formation from a Phosphinoborane: Synthesis of a Bis-σ Borane Aryl-Ruthenium Complex,
Organometallics 2014 , 33, 7157 -7163
Thiago Firmino, Roberto Marquardt, Fabien Gatti and Dong Wei Diffusion Rates for Hydrogen on Pd(111) from Molecular Quantum Dynamics Calculations,
J. Phys. Chem. Lett. 2014 , 5, 4270 -4274
Matthieu Saubanère, Mouna Ben Yahia, Sébastien Lebègue and Marie-Liesse Doublet An intuitive and efficient method for cell voltage prediction of lithium and sodium-ion batteries,
Nat. Commun. 2014 , 5, 5559
Marcus Fehse, Mouna Ben Yahia, Laure Monconduit, Frédéric Lemoigno, Marie-Liesse Doublet, Florent Fischer, Cécile Tessier and Lorenzo Stievano New Insights on the Reversible Lithiation Mechanism of TiO2 (B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations,
J. Phys. Chem. C 2014 , 118, 27210 -27218
Matthieu Sala, Fabien Gatti and Stephane Guerin Coherent destruction of tunneling in a six-dimensional model of NHD2 , A computational study using the multi-configuration time-dependent Hartree method,
J. Chem. Phys. 2014 , 141, 164326
Meiling Sun, Gwenaëlle Rousse, Artem M. Abakumov, Gustaaf Van Tendeloo, Moulay-Tahar Sougrati, Matthieu Courty, Marie-Liesse Doublet, Jean-Marie Tarascon and Moulay Tahar Sougrati An Oxysulfate Fe2 O(SO4 )2 Electrode for Sustainable Li-Based Batteries,
J. Am. Chem. Soc. 2014 , 136, 12658 -12666
Hsueh-ju Liu, Julie Guihaumé, Thomas Davin, Christophe Raynaud, Odile Eisenstein and Don T. Tilley 1,2-Hydrogen Migration to a Saturated Ruthenium Complex via Reversal of Electronic Properties for Tin in a Stannylene-to-Metallostannylene Conversion,
J. Am. Chem. Soc. 2014 , 136, 13991 -13994
Mohamad Saab, Matthieu Sala, Benjamin Lasorne, Fabien Gatti and Stephane Guerin Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect,
J. Chem. Phys. 2014 , 141, 134114
Patrick Hermet, Rose-Marie Ayral, Elodie Theron, Pascal G. Yot, Fabrice Salles, Monique Tillard and Philippe Jund Thermal Expansion of Ni-Ti-Sn Heusler and Half-Heusler Materials from First Principles Calculations and Experiments,
J. Phys. Chem. C 2014 , 118, 22405 -22411
Aurelie Perveaux, David Lauvergnat, Fabien Gatti, Gabor J. Halasz, Agnes Vibok and Benjamin Lasorne Monitoring the birth of an electronic wavepacket in a molecule with attosecond time-resolved photoelectron spectroscopy,
J. Phys. Chem. A 2014 , 118, 8773 -8778
Mohamad Saab, Loic Joubert Doriol, Benjamin Lasorne, Stephane Guerin and Fabien Gatti A quantum dynamics study of the benzopyran ring opening guided by laser pulses,
Chem. Phys. 2014 , 442, 93 -102
Joseph S. Bair, York Schramm, Alexey G. Sergeev, Eric Clot, Odile Eisenstein and John F. Hartwig Linear-Selective Hydroarylation of Unactivated Terminal and Internal Olefins with Trifluoromethyl-Substituted Arenes,
J. Am. Chem. Soc. 2014 , 136, 13098 -13101
David Mendive-Tapia, Aurelie Perrier, Michael J. Bearpark, Michael A. Robb, Benjamin Lasorne and Denis Jacquemin New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes,
Phys. Chem. Chem. Phys. 2014 , 16, 18463 -18471
Keyvan Sadri, David Lauvergnat, Fabien Gatti and Hans-Dieter Meyer Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach,
J. Chem. Phys. 2014 , 141, 114101
Alexandre Berche, Elodie Ruiz-Theron, Jean-Claude Tedenac, Rose-Marie Ayral, Florence Rouessac and Philippe Jund Thermodynamic description of the Mn-Si system, an experimental and theoretical work,
J. Alloy. Compd. 2014 , 615, 693 -702
Audrey Cassen, Yann Gloaguen, Laure Vendier, Carine Duhayon, Amalia Poblador-Bahamonde, Christophe Raynaud, Eric Clot, Gilles Alcaraz and Sylviane Sabo-Etienne B-H, C-H, and B-C Bond Activation, The Role of Two Adjacent Agostic Interactions,
Angew. Chem.-Int. Edit. 2014 , 53, 7569 -7573
Jean-Sébastien Filhol and Marie-Liesse Doublet Conceptual Surface Electrochemistry and New Redox Descriptors,
J. Phys. Chem. C 2014 , 118, 19023 -19031
Kinga Niedziolka, Romain Pothin, Florence Rouessac, Rose-Marie Ayral and Philippe Jund Theoretical and experimental search for ZnSb-based thermoelectric materials,
J. Phys.-Condes. Matter 2014 , 26, 365401
Hsueh-ju Liu, Christophe Raynaud, Odile Eisenstein and Don T. Tilley Cyclometalated N-Heterocyclic Carbene Complexes of Ruthenium for Access to Electron-Rich Silylene Complexes That Bind the Lewis Acids CuOTf and AgOTf.,
J. Am. Chem. Soc. 2014 , 136, 11473 -11482
Ainara Nova, David J. Taylor, A. John Blacker, Simon B. Duckett, Robin N. Perutz and Odile Eisenstein Computational Studies Explain the Importance of Two Different Substituents on the Chelating Bis(amido) Ligand for Transfer Hydrogenation by Bifunctional Cp*Rh(III) Catalysts,
Organometallics 2014 , 33, 3433 -3442
Benjamin Lasorne On the use of Lie group homomorphisms for treating similarity transformations in nonadiabatic photochemistry,
Adv. Math. Phys. 2014 , 2014, 795730
Lionel Perrin, Evan L. Werkema, Odile Eisenstein and Richard A Andersen Two [1,2,4-(Me3 C)3 -C5 H2 ]2 CeH molecules are involved in hydrogenation of pyridine to piperidine as shown by experiments and computations,
Inorg. Chem. 2014 , 53, 6361 -6373
Harald Møllendal, David Balcells, Odile Eisenstein, Linda Syversen and Suissa Michal Rachel Conformational complexity of morphine and morphinum in the gas phase and in water. A DFT and MP2 study,
RSC Adv. 2014 , 4, 24729 -24735
Matthieu Sala, Benjamin Lasorne, Fabien Gatti and Stephane Guerin The role of the low-lying dark nπ* states in the photophysics of pyrazine: A quantum dynamics study,
Phys. Chem. Chem. Phys. 2014 , 16, 15957 -15967
Bertrand Castro, Robin Chaudret, Gino Ricci, Michael Kurz, Philippe Ochsenbein, Gerhard Kretzschmar, Volker Kraft, Kai Rossen and Odile Eisenstein Nonclassical CH--π Supramolecular Interactions in Artemisinic Acid Favor a Single Conformation, Yielding High Diastereoselectivity in the Reduction with Diazene,
J. Org. Chem. 2014 , 79, 5939 -5947
Alexandre Berche, Jean-Claude Tedenac and Philippe Jund First-principles determination of the enthalpy of formation of Mn-Si phases,
Solid State Commun. 2014 , 188, 49 -52
Aurelie Perveaux, David Lauvergnat, Benjamin Lasorne, Fabien Gatti, Michael A. Robb, Gabor J. Halasz and Agnes Vibok Attosecond electronic and nuclear quantum photodynamics of ozone: Time-dependent Dyson orbitals and dipole,
J. Phys. B-At. Mol. Opt. Phys. 2014 , 47, 124010
Matthieu Sala, Mohamad Saab, Benjamin Lasorne, Fabien Gatti and Stephane Guerin Laser control of the radiationless decay in pyrazine using the dynamic Stark effect,
J. Chem. Phys. 2014 , 140, 194309
Steve Ndengué, Sasha Madronich, Fabien Gatti, Hans-Dieter Meyer, Rémy Jost and Ousmanou Motapon Ozone Photolysis, strong isotopologue/isotopomer selectivity in the stratosphere,
J. Geophys. Res. Atmos. 2014 , 119, 4286 -4302
Martin Hennum, Heike Fliegl, Lise-lotte Gundersen and Odile Eisenstein Mechanistic Insights on the Stereoselective Nucleophilic 1,2- Addition to Sulfinyl Imines,
J. Org. Chem. 2014 , 79, 2514 -2521
Claude Leforestier Water dimer equilibrium constant calculation, A quantum formulation including metastable states,
J. Chem. Phys. 2014 , 140, 074106
Loic Joubert-Doriol, Benjamin Lasorne, David Lauvergnat, Hans-Dieter Meyer and Fabien Gatti A generalised vibronic-coupling Hamiltonian model for benzopyran,
J. Chem. Phys. 2014 , 140, 044301
Ainara Nova, Hee-Won Suh, Timothy J. Schmeier, Louise M. Guard, Odile Eisenstein, Nilay Hazari and Feliu Maseras An Unusual Example of Hypervalent Silicon: A Five-Coordinate Silyl Group Bridging Two Palladium or Nickel Centers through a Nonsymmetrical Four-Center Two-Electron Bond,
Angew. Chem.-Int. Edit. 2014 , 53, 1103 -1108
Alexandre Berche, Jean-Claude Tedenac and Philippe Jund Thermodynamic modeling of the germanium-manganese system,
Intermetallics 2014 , 47, 23 -30
Benjamin Lasorne, Joaquim Jornet-Somoza, Hans-Dieter Meyer, David Lauvergnat, Michael A. Robb and Fabien Gatti Vertical transition energies vs. absorption maxima: Illustration with the UV absorption spectrum of ethylene,
Spectroc. Acta Pt. A-Molec. 2014 , 119, 52 -58
Année 2013
Li Liu, Thibaut Duchanois, Marc Beley, Stefan Haacke, Philippe Gros, Thibaud Etienne, Thibaut Véry, Eric Perpète, Antonio Monari and Xavier Assfeld A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA, The Crucial Role of Dynamic Effects,
J. Phys. Chem. B 2013 , 117, 4973 -4980
M. Sathiya, K. Ramesha, G. Rousse, D. Foix, D. Gonbeau, K. Guruprakash, A.S. Prakash, M.-L. Doublet and J.-M. Tarascon Li4 NiTeO6 as a positive electrode for Li-ion batteries,
Chem. Commun. 2013 , 49, 11376 -11378
Laura R. Groom, Andrew D. Schwarz, Ainara Nova, Eric Clot and Philip Mountford Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titanium tert-Butoxyimido Compound,
Organometallics 2013 , 32, 7520 -7539
Volodymyr Babin, Claude Leforestier and Francesco Paesani Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient,
J. Chem. Theory Comput. 2013 , 9, 5395 -5403
E. V. Gromov, V. Sivaranjana Reddy, Fabien Gatti and Horst Köppel Reaction surface approach to multimode vibronic coupling problems, General framework and application to furan,
J. Chem. Phys. 2013 , 139, 234306
Mamadou Ndong, André Nauts, Loic Joubert Doriol, Hans-Dieter Meyer, Fabien Gatti and David Lauvergnat Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach, General formulation and removal of singularities,
J. Chem. Phys. 2013 , 139, 204107
Romain Viennois, Kinga Niedziolka and Philippe Jund Physical properties of the thermoelectric cubic lanthanum chalcogenides La(3-y) X4 (X=S, Se, Te) from first principles,
Phys. Rev. B 2013 , 88, 174302
Géraldine Leyral, Laurent Bernaud, Alain Manteghetti and Jean-Sébastien Filhol Microwave Synthesis of a Fluorescent Ruby Powder,
J. Chem. Educ. 2013 , 90, 1380 -1383
Patrick Hermet, Kinga Niedziolka and Philippe Jund A first-principles investigation of the thermodynamic and mechanical properties of Ni-Ti-Sn Heusler and half-Heusler materials,
RSC Adv. 2013 , 3, 22176 -22184
R F. Malenda, Fabien Gatti, Hans-Dieter Meyer, Dahbia Talbi and Peet Hickman Comparison of the multi-configuration, time-dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled-channel method for rotationally inelastic scattering,
Chem. Phys. Lett. 2013 , 585, 184 -188
Mariyappan Sathiya, Gwenaëlle Rousse, K. Ramesha, C P. Laisa, Hervé Vezin, Moulay Tahar Sougrati, Marie-Liesse Doublet, D. Foix, Danielle Gonbeau, W. Walker, A S. Prakash, M. Ben Hassine, Loïc Dupont and Jean-Marie Tarascon Reversible anionic redox chemistry in high-capacity layered-oxide electrodes,
Nat. Mater. 2013 , 12, 827 -835
Denise Cunha, Mouna Ben Yahia, Shaun Hall, Stuart R. Miller, Hubert Chevreau, Erik Elkaïm, Guillaume Maurin, Patricia Horcajada and Christian Serre Rationale of Drug Encapsulation and Release from Biocompatible Porous Metal-Organic Frameworks,
Chem. Mater. 2013 , 25, 2767 -2776
Yann Gloaguen, Gaëtan Bénac-Lestrille, Laure Vendier, Ulrike Helmstedt, Eric Clot, Gilles Alcaraz and Sylviane Sabo-Etienne Monosubstituted Borane Ruthenium Complexes RuH2 (η2 :η2 -H2 BR)(PR'3 )2 , A General Approach to the Geminal Bis(σ-B-H) Coordination Mode,
Organometallics 2013 , 32, 4868 -4877
Gabor J. Halasz, Aurelie Perveaux, Benjamin Lasorne, Michael A. Robb, Fabien Gatti and Agnes Vibok Coherence revival during the attosecond electronic and nuclear quantum photodynamics of the ozone molecule,
Phys. Rev. A 2013 , 88, 023425
Sabine Devautour-Vinot, Charlotte Martineau, Diaby Sekou, Mouna Ben Yahia, Stuart R. Miller, Christian Serre, Patricia Horcajada, Denise Cunha, Franics Taulelle and Guillaume Maurin Caffeine Confinement into a Series of Functionalized Porous Zirconium MOFs: a Joint Experimental/Modelling Exploration,
J. Phys. Chem. C 2013 , 117, 11654 -11704
Pei-Jen Tiong, Laura R. Groom, Eric Clot and Philip Mountford Synthesis, Bonding and Reactivity of a Terminal Titanium Alkylidene Hydrazido Compound,
Chem.-Eur. J. 2013 , 19, 4198 -4216
Anthony Millet, Paolo Larini, Eric Clot and Olivier Baudoin Ligand-controlled β-selective C(sp3 )-H arylation of N-Boc-piperidines,
Chem. Sci. 2013 , 4, 2241 -2247
M. Sathiya, K. Ramesha, G. Rousse, D. Foix, D. Gonbeau, A.S. Prakash, M.L. Doublet, K. Hemalatha and J.M. Tarascon High Performance Li2 Ru1–y Mny O3 (0.2 ≤ y ≤ 0.8) Cathode Materials for Rechargeable Lithium-Ion Batteries: Their Understanding,
Chem. Mater. 2013 , 25, 1121 -1131
R. Khatib, A.-L. Dalverny, M. Saubanère, M. Gaberscek and M.-L. Doublet Origin of the Voltage Hysteresis in the CoP Conversion Material for Li-Ion Batteries,
J. Phys. Chem. C 2013 , 117, 837 -849
Claire Fournier, Khalil Rajoua, Marie-Liesse Doublet and Frédéric Favier Palladium-silver mesowires for the extended detection of H2 .,
ACS Appl. Mater. Interfaces 2013 , 5, 310 -318
Andreas Berkefeld, Warren E. Piers, Masood Parvez, Ludovic Castro, Laurent Maron and Odile Eisenstein Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide,
Chem. Sci. 2013 , 4, 2152 -2162
Mikhail Mamatkoulov and Jean-Sébastien Filhol Intrinsic Electrochemical and Strain Effects in Nanoparticle,
J. Phys. Chem. C 2013 , 117, 2334 -2343
Eirin Langseth, Margaret l. Scheuermann, David Balcells, Werner Kaminsky, Karen I. Goldberg, Odile Eisenstein, Richard N. Heyn and Mats Tilset Generation and Structural Characterization of a Gold(III) Alkene Complex,
Angew. Chem.-Int. Edit. 2013 , 52, 1660 -1663
Philippe Jund, Romain Viennois, Catherine Colinet, Gilles Hug, Mathieu Fèvre and Jean-Claude Tedenac Lattice stability and formation energies of intrinsic defects in Mg2 Si and Mg2 Ge via first principles simulations,
J. Phys.-Condes. Matter 2013 , 25, 35403
Maximilian Joost, Gilles Alcaraz, Laure Vendier, Amalia Poblador-Bahamonde, Eric Clot and Sylviane Sabo-Etienne Synthesis of a ruthenium bis(diisopropylamino(isocyano)borane) complex from the activation of an amino(cyano)borane,
Dalton Trans. 2013 , 42, 776 -781
Jean-Sébastien Filhol and Marie-Liesse Doublet An ab initio study of surface electrochemical disproportionation, The case of a water monolayer adsorbed on a Pd(1 1 1) surface,
Catal. Today 2013 , 202, 87 -97
Odile Eisenstein and Robert H. Crabtree Outer sphere hydrogenation catalysis,
New J. Chem. 2013 , 37, 21 -27
Evan L. Werkema, Ludovic Castro, Laurent Maron, Odile Eisenstein and Richard A Andersen Cleaving bonds in CH3 OSO2 CF3 with [1,2,4-(Me3 C)3 C5 H2 ]2 CeH; an experimental and computational study,
New J. Chem. 2013 , 37, 132 -142
Année 2012
Steve Ndengué, Reinhard Schincke, Fabien Gatti, Hans-Dieter Meyer and Rémy Jost Ozone Photodissociation: Isotopic and Electronic Branching Ratios for Symmetric and Asymmetric Isotopologues,
J. Phys. Chem. A 2012 , 116, 12271 -12279
David Mendive-Tapia, Benjamin Lasorne, Graham A. Worth, Michael A. Robb and Michael J. Bearpark Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions,
J. Chem. Phys. 2012 , 137, 22A548
Steve Ndengué, Reinhard Schincke, Fabien Gatti, Hans-Dieter Meyer and Rémy Jost Comparison of the Huggins band for six ozone isotopologues, vibrational levels and Absorption Cross Section,
J. Phys. Chem. A 2012 , 116, 12260 -12270
Nathan D. Schley, Stéphanie Halbert, Christophe Raynaud, Odile Eisenstein and Robert H. Crabtree Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer,
Inorg. Chem. 2012 , 51, 12313 -12323
Gabor J. Halasz, Aurelie Perveaux, Benjamin Lasorne, Michael A. Robb, Fabien Gatti and Agnes Vibok Simulation of laser-induced quantum dynamics of the electronic and nuclear motion in the ozone molecule on the attosecond time scale,
Phys. Rev. A 2012 , 86, 043426
Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein Oxo vs Imido Alkylidene d0 -Metal Species, How and Why Do They Differ in Structure, Activity, and Efficiency in Alkene Metathesis?,
Organometallics 2012 , 31, 6812 -6822
Mouna Ben Yahia, Frédéric Lemoigno, Gwenaëlle Rousse, Florent Boucher, Jean-Marie Tarascon and Marie-Liesse Doublet Origin of the 3.6V to 3.9V voltage increase in the LiFeSO4 F cathodes for Li-Ion Batteries,
Energy Environ. Sci. 2012 , 5, 9584 -9594
Ulrike Helmstedt and Eric Clot Hydride Ligands Make the Difference, Density Functional Study of the Mechanism of the Murai Reaction Catalyzed by [Ru(H)2 (H2 )2 (PR3 )2 ] (R=cyclohexyl),
Chem.-Eur. J. 2012 , 18, 11449 -11458
Joaquim Jornet-Somoza, Benjamin Lasorne, Michael A. Robb, Hans-Dieter Meyer, David Lauvergnat and Fabien Gatti A generalised 17-state vibronic-coupling Hamiltonian model for ethylene,
J. Chem. Phys. 2012 , 137, 084304
Claude Leforestier, Krzysztof Szalewicz and Ad Van Der Avoird Spectra of water dimer from a new ab initio potential with flexible monomers,
J. Chem. Phys. 2012 , 137, 014305
Alban S. Petit and Jeremy N. Harvey Atmospheric hydrocarbon activation by the hydroxyl radical, a simple yet accurate computational protocol for calculating rate coefficients,
Phys. Chem. Chem. Phys. 2012 , 14, 184 -191
Christos E. Kefalidis and Constantinos A. Tsipis DFT study of the mechanism of hydroamination of ethylene with ammonia catalyzed by diplatinum(II) complexes, Inner or Outer-Sphere ?,
J. Comput. Chem. 2012 , 33, 1689 -1700
Gérard Parlant, Yong-Cheng Ou, Kisam Park and Bill Poirier Classical-like trajectory simulations for accurate computation of quantum reactive scattering probabilities,
Comput. Theor. Chem. 2012 , 990, 3 -17
Andreas Berkefeld, Warren E. Piers, Masood Parvez, Ludovic Castro, Laurent Maron and Odile Eisenstein Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium-Hydridoborate Ion Pairs,
J. Am. Chem. Soc. 2012 , 134, 10843 -10851
Xavier Solans-Monfort, Catherine Chow, Eric Gouré, Yasemin Kaya, Jean-Marie Basset, Mostafa Taoufik, Elsje Alessandra Quadrelli and Odile Eisenstein Successive Heterolytic Cleavages of H2 Achieve N2 Splitting on Silica-Supported Tantalum Hydrides, A DFT Proposed Mechanism,
Inorg. Chem. 2012 , 51, 7237 -7249
Keyvan Sadri, David Lauvergnat, Fabien Gatti and Hans-Dieter Meyer Numeric kinetic energy operators for molecules in polyspherical coordinates,
J. Chem. Phys. 2012 , 136, 234112
Matthieu Sala, Fabien Gatti, Roberto Marquardt, Hans-Dieter Meyer and Stephane Guerin Laser-induced enhancement of tunneling in NHD2 ,
J. Chem. Phys. 2012 , 136, 194308
F. Otto, Fabien Gatti and Hans-Dieter Meyer Rovibrational energy transfer in collisions of H2 with D2 . A full-dimensional wave packet propagation study,
Mol. Phys. 2012 , 110, 619 -632
Loic Joubert-Doriol, Benjamin Lasorne, Fabien Gatti, Markus Schroder, Oriol Vendrell and Hans-Dieter Meyer Suitable coordinates for quantum dynamics: Applications using the multiconfiguration time-dependent Hartree (MCTDH) algorithm,
Comput. Theor. Chem. 2012 , 990, 75 -89
Fabien Gatti and Roberto Marquardt Stereomutation in vibrationally excited NHD2 ,
Comput. Theor. Chem. 2012 , 990, 90 -93
Ati Mohamed, Moulay Tahar Sougrati, Rousse G., Nadir Recham, Marie-Liesse Doublet, Jean-Claude Jumas and Jean-Marie Tarascon Single-step synthesis of FeSO4 F1-y OHy (0, (0 ≤ y ≤ 1) positive electrodes for Li-based batteries,
Chem. Mater. 2012 , 24, 1472 -1485
Amalia Poblador-Bahamonde, Christophe Raynaud and Odile Eisenstein Structures of d4 MH3 X, a Computational Study of the Influence of the Metal and the Ligands,
Inorg. Chem. 2012 , 51, 5705 -5715
Claude Leforestier Infra-red shifts of the water dimer from the fully flexible ab initio HBB2 potential,
Proc. R. Soc. A-Math. Phys. Eng. Sci. 2012 2675
Julie Guihaume, Stéphanie Halbert, Odile Eisenstein and Robin N. Perutz Hydrofluoroarylation of Alkynes with Ni Catalysts. C-H Activation via Ligand-to-Ligand Hydrogen Transfer, an Alternative to Oxidative Addition,
Organometallics 2012 , 31, 1300 -1314
Matthieu Sala, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer Effect of the overall rotation on the cis-trans isomerization of HONO induced by an external field,
Phys. Chem. Chem. Phys. 2012 , 14, 3791 -3801
Evan L. Werkema, Ludovic Castro, Laurent Maron, Odile Eisenstein and Richard A Andersen Selectivity in the C-H Activation Reaction of CH3 OSO2 CH3 with [1,2,4-(Me3 C)3 C5 H2 ]2 CeH or, [1,2,4-(Me3 C)3 C5 H2 ][1,2-(Me3 C)2 -4-(Me2 CCH2 )C5 H2 ]Ce: To Choose or Not To Choose,
Organometallics 2012 , 31, 870 -881
Meng Zhou, David Balcells, Alexander R. Parent, Robert H. Crabtree and Odile Eisenstein Cp* Iridium Precatalysts for Selective C-H Oxidation via Direct Oxygen Insertion, A Joint Experimental/Computational Study,
ACS Catal. 2012 , 2, 208 -218
Pei-Jen Tiong, Ainara Nova, Andrew D. Schwarz, Jonathan D. Selby, Eric Clot and Philip Mountford Site selectivity and reversibility in the reactions of titanium hydrazides with Si-H, Si-X, C-X and H+ reagents, Ti=Nα 1,2-silane addition, Nβ alkylation, Nα protonation and σ-bond metathesis,
Dalton Trans. 2012 , 41, 2277 -2288
Paolo Larini, Christos E. Kefalidis, Rodolphe Jazzar, Alice Renaudat, Eric Clot and Olivier Baudoin On the Mechanism of the Palladium-Catalyzed β-Arylation of Ester Enolates,
Chem.-Eur. J. 2012 , 18, 1932 -1944
Mamadou Ndong, Loic Joubert Doriol, H -D. Meyer, André Nauts, Fabien Gatti and David Lauvergnat Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach,
J. Chem. Phys. 2012 , 136, 034107
Année 2011
Claude Leforestier, Adam Tekin, Georg Jansen and Michel Herman First principles potential for the acetylene dimer and refinement by fitting to experiments,
J. Chem. Phys. 2011 , 135, 234306
H V. Gromov, Camille Lévêque, Fabien Gatti, Irene Burghardt and Horst Köppel Ab initio quantum dynamical study of photoinduced ring opening in furan,
J. Chem. Phys. 2011 , 135, 164305
Andrew D. Schwarz, Ainara Nova, Eric Clot and Philip Mountford Titanium tert-Butoxyimido Compounds,
Inorg. Chem. 2011 , 50, 12155 -12171
T. Chalati, Patricia Horcajada, Patrick Couvreur, Christian Serre, Mouna Ben Yahia, Guillaume Maurin and Ruxandra Gref Porous metal organic framework nanoparticles to address the challenges related to busulfan encapsulation,
Nanomedicine 2011 , 6, 1683 -1695
Yann Gloaguen, Gilles Alcaraz, Alban S. Petit, Eric Clot, Yannick Coppel, Laure Vendier and Sylviane Sabo-Etienne Ruthenium agostic (phosphinoaryl)borane complexes, multinuclear solid-state and solution NMR, X-ray and DFT studies,
J. Am. Chem. Soc. 2011 , 133, 17232 -17238
Gaëtan Bénac-Lestrille, Ulrike Helmstedt, Laure Vendier, Gilles Alcaraz, Eric Clot and Sylviane Sabo-Etienne Dimethylaminoborane (H2 BNMe2 ) coordination to late transition metal centers, snapshots of the B-H oxidative addition process,
Inorg. Chem. 2011 , 50, 11039 -11045
Amalia Poblador-Bahamonde, Romuald Poteau, Christophe Raynaud and Odile Eisenstein DFT calculations of 29 Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.,
Dalton Trans. 2011 , 40, 11321 -11326
Andrew Wiersum, Q Y. Yang, B. Moulin, V. Guillerm, Mouna Ben Yahia, S. Bourrelly, Alexandre Vimont, C. Vagner, Marco Daturi, Guillaume Clet, Guillaume Maurin and P L. Llewellyn An Evaluation of UiO-66 for Gas-Based Applications,,
Chem.-Asian J. 2011 , 6, 3270 -3280
Lluis Blancafort, Fabien Gatti and Hans-Dieter Meyer Quantum dynamics study of fulvene double bond photoisomerization, The role of intramolecular vibrational energy redistribution and excitation energy,
J. Chem. Phys. 2011 , 135, 134303
K. Didriche, C. Lauzin, T. Földes, D. Golebiowski, M. Herman and Claude Leforestier High resolution overtone spectroscopy of the acetylene van der Waals dimer,(12 C2 H2 )2 ,
Phys. Chem. Chem. Phys. 2011 , 13, 14010 -14018
Prabeer Barpanda, Mohammed Ati, Brent C. Melot, G. Rousse, Jean-Noël Chotard, Marie-Liesse Doublet, Moulay Tahar Sougrati, S A. Corr, Jean-Claude Jumas and Jean-Marie Tarascon A 3.90V iron-based fluorosulphate material for lithium-ion batteries crystallizing in the triplite structure,
Nat. Mater. 2011 , 10, 772 -779
Peet Hickman, D. Kashinski, Ruthie Malenda, Fabien Gatti and Dahbia Talbi Calculation of dissociating autoionizing states using the block diagonalization method, Application to N2 H,
Journal of Physics : Conference Series 2011 , 300, 012016
Markus Schröder, Fabien Gatti and Hans-Dieter Meyer Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach,
J. Chem. Phys. 2011 , 134, 234307
Laure Gabison, Claude Chopard, Nathalie Colloc'H, Fabienne Peyrot, Bertrand Castro, Mohamed El Hajji, Muhannad Altarsha, Gerald Monard, Mohamed Chiadmi and Thierry Prangé X-ray, ESR, and quantum mechanics studies unravel a spin well in the cofactor-less urate oxidase,
Proteins 2011 , 79, 1964 -1976
Mikha¨il Mamatkoulov and Jean-Sébastien Filhol An ab initio study of electrochemical vs. electromechanical properties, the case of CO adsorbed on a Pt(111) surface,
Phys. Chem. Chem. Phys. 2011 , 13, 7675 -7684
Graham E. Dobereiner, Ainara Nova, Nathan D. Schley, Nilay Hazari, Scott J. Miller, Odile Eisenstein and Robert H. Crabtree Iridium-Catalyzed Hydrogenation of N-Heterocyclic Compounds under Mild Conditions by an Outer-Sphere Pathway,
J. Am. Chem. Soc. 2011 , 133, 7547 -7562
Eric Clot, Odile Eisenstein, Naseralla Jasim, Stuart A. Macgregor, John E. Macgrady and Robin N. Perutz C-F and C-H Bond Activation of Fluorobenzenes and Fluoropyridines at Transition Metal Centers, How Fluorine Tips the Scales,
Acc. Chem. Res. 2011 , 44, 333 -348
Benjamin Lasorne, Graham A. Worth and Michael A. Robb Excited-state dynamics,
Wiley Interdiscip. Rev.-Comput. Mol. Sci. 2011 , 1, 460 -475
E. Gouré, P. Avenier, Xavier Solans-Monfort, L. Veyre, A. Baudoin, Y. Kaya, M. Taoufik, Jean-Marie Basset, Odile Eisenstein and E A. Quadrelli Heterolytic cleavage of ammonia N-H bond by bifunctional activation in silica-grafted single site Ta(V) imido amido surface complex. Importance of the outer sphere NH3 assistance,
New J. Chem. 2011 , 35, 1011 -1019
Andrew D. Schwarz, Ainara Nova, Eric Clot and Philip Mountford Titanium alkoxyimido (Ti=N-OR) complexes, reductive N-O bond cleavage at the boundary between hydrazide and peroxide ligands,
Chem. Commun. 2011 , 47, 4926 -4928
Jonathan D. Selby, Marta Feliz, Andrew D. Schwarz, Eric Clot and Philip Mountford New Sandwich and Half-Sandwich Titanium Hydrazido Compounds,
Organometallics 2011 , 30, 2295 -2307
Pei-Jen Tiong, Ainara Nova, Laura R. Groom, Andrew D. Schwarz, Jonathan D. Selby, A. Daniel Schofield, Eric Clot and Philip Mountford Reactions of Cyclopentadienyl-Amidinate Titanium Hydrazides with CO2 , CS2 , and Isocyanates, Ti=Nα Cycloaddition, Cycloaddition-Insertion, and Cycloaddition-NNR2 Group Transfer Reactions,
Organometallics 2011 , 30, 1182 -1201
Pei-Jen Tiong, Ainara Nova, Eric Clot and Philip Mountford Si-H and Si-Cl bond activation reactions of titanium hydrazides with silanes and subsequent Ti-H/E-H (E = Si or H) σ-bond metathesis,
Chem. Commun. 2011 , 47, 3147 -3149
Anne-Laure Dalverny, Jean-Sébastien Filhol and Marie-Liesse Doublet Interface Electrochemistry in Conversion Reactions for Li-Ion Batteries,
J. Mater. Chem. 2011 , 21, 10134 -10142
A. Daniel Schofield, Ainara Nova, Jonathan D. Selby, Andrew D. Schwarz, Eric Clot and Philip Mountford Reaction site diversity in the reactions of titanium hydrazides with organic nitriles, isonitriles and isocyanates, Ti=Nα cycloaddition, Ti=Nα insertion and Nα -Nβ bond cleavage,
Chem.-Eur. J. 2011 , 17, 265 -285
Cécil Combelles, Mouna Ben Yahia, Laurent Pedesseau and Marie-Liesse Doublet FeII /FeIII mixed-valence state induced by Li-insertion into the metal-organic-framework Mil53(Fe), A DFT+U study,
J. Power Sources 2011 , 196, 3426 -3432
Année 2010
Benjamin Lasorne, Fabien Gatti, Hans-Dieter Meyer and Michael A. Robb The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation,
Chem. Phys. 2010 , 377, 30 -45
David Mendive-Tapia, Benjamin Lasorne, Graham A. Worth, Michael J. Bearpark and Michael A. Robb Controlling the mechanism of fulvene S1 /S0 decay: Switching off the stepwise population transfer,
Phys. Chem. Chem. Phys. 2010 , 12, 15725 -15733
Marta Araujo, Benjamin Lasorne, Alexandre L. Magalhaes, Michael J. Bearpark and Michael A. Robb Controlling product selection in the photodissociation of formaldehyde: Direct quantum dynamics from the S1 barrier,
J. Phys. Chem. A 2010 , 114, 12016 -12020
Efstathios E. Karagiannis, Christos E. Kefalidis, Ioanna Petrakopoulou and Constantinos A. Tsipis Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium-copper clusters.,
J. Comput. Chem. 2010 , 32, 1241 -1261
Ainara Nova, David Balcells, Nathan D. Schley, Graham E. Dobereiner, Robert H. Crabtree and Odile Eisenstein An Experimental-Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation,
Organometallics 2010 , 29, 6548 -6558
Corwin H. Booth, Daniel Kazhdan, Evan L. Werkema, Marc D. Walter, Wayne W. Lukens, Eric D. Bauer, Yung-Jin Hu, Laurent Maron, Odile Eisenstein, Martin Head-Gordon and Richard A Andersen Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines,
J. Am. Chem. Soc. 2010 , 132, 17537 -17549
André Nauts and Fabien Gatti Unusual commutation relations in physics,
Am. J. Phys. 2010 1365 -1375
Anne-Laure Daleverny, Jean-Sébastien Filhol, Frédéric Lemoigno and Marie-Liesse Doublet Interplay between Magnetic and Orbital Ordering in the Strongly Correlated Cobalt Oxide, A DFT + U Study,
J. Phys. Chem. C 2010 , 114, 21750 -21756
Evan L. Werkema, Ahmed Yahia, Laurent Maron, Odile Eisenstein and Richard A Andersen Bridging Silyl Groups in σ-Bond Metathesis and [1,2]-Shifts. Experimental and Computational Study of the Reaction between Cerium Metallocenes and MeOSiMe3 ,
Organometallics 2010 , 29, 5103 -5110
James D. Blakemore, Nathan D. Schley, David Balcells, Jonathan F. Hull, Gerard W. Olack, Christopher D. Incarvito, Odile Eisenstein, Gary W. Brudvig and Robert H. Crabtree Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis,
J. Am. Chem. Soc. 2010 , 132, 16017 -16029
Bradley M. Kraft, Eric Clot, Odile Eisenstein, William W. Brennessel and William D. Jones Mechanistic investigation of vinylic carbon-fluorine bond activation of perfluorinated cycloalkenes using Cp*2 ZrH2 and Cp*2 ZrHF,
J. Fluor. Chem. 2010 , 131, 1122 -1132
Noémi Barros, Odile Eisenstein and Laurent Maron Catalytic hydrosilylation of olefins with organolanthanides, a DFT study. Part I: Hydrosilylation of propene by SiH4 ,
Dalton Trans. 2010 , 39, 10749 -10756
Noémi Barros, Odile Eisenstein and Laurent Maron Catalytic hydrosilylation of olefins with organolanthanide complexes, A DFT study. Part II: Influence of the substitution on olefin and silane,
Dalton Trans. 2010 , 39, 10757 -10767
Gilles Alcaraz, Adrian B. Chaplin, Charlotte J. Stevens, Eric Clot, Laure Vendier, Andrew S. Weller and Sylviane Sabo-Etienne Ruthenium, Rhodium, and Iridium Bis(σ-B-H) Diisopropylaminoborane Complexes+,
Organometallics 2010 , 29, 5591 -5595
Roberto Marquardt, Michael Sanrey, Fabien Gatti and Frédéric LeQuéré Full-dimensional quantum dynamics of vibrationally highly excited NHD2 ,
J. Chem. Phys. 2010 , 133, 174302
Taro Tanabe, William W. Brennessel, Eric Clot, Odile Eisenstein and William D. Jones Synthesis, structure, and reductive elimination in the series Tp'Rh(PR3 )(ArF )H; Determination of rhodium-carbon bond energies of fluoroaryl substituents,
Dalton Trans. 2010 , 39, 10495 -10509
Christos E. Kefalidis, Olivier Baudoin and Eric Clot DFT study of the mechanism of benzocyclobutene formation by palladium-catalysed C(sp3 )-H activation, role of the nature of the base and the phosphine,
Dalton Trans. 2010 , 39, 10528 -10535
Julie Guihaume, Eric Clot, Odile Eisenstein and Robin N. Perutz Importance of palladium-carbon bond energies in direct arylation of polyfluorinated benzenes,
Dalton Trans. 2010 , 39, 10510 -10519
H V. Gromov, A B. Trofimov, Fabien Gatti and Horst Köppel Theoretical study of photoinduced ring-opening in furan,
J. Chem. Phys. 2010 , 133, 164309
Evan L. Werkema, Ahmed Yahia, Laurent Maron, Odile Eisenstein and Richard A Andersen Splitting a C-O bond in dialkylethers with bis(1,2,4-tri-tert-butylcyclopentadienyl)cerium hydride does not occur by a σ-bond metathesis pathway, a combined experimental and DFT computational study,
New J. Chem. 2010 2189 -2196
G.P. Krishnamohan, R.A. Olsen, G.J. Kroes, Fabien Gatti and Sylvain Woittequand Quantum dynamics of dissociative chemisorption of CH4 on Ni(111), Influence of the bending vibration,
J. Chem. Phys. 2010 , 133, 144308
Christos E. Kefalidis, Argyrios A. Kanakis, John K. Gallos and Constantinos A. Tsipis DFT study of the mechanism of Cu(I)-catalyzed and uncatalyzed intramolecular cyclopropanation of iodonium ylides,
J. Organomet. Chem. 2010 , 695, 2030 -2038
Jérome Deschamps, Mirela Balog, Bruno Boury, Mouna Ben Yahia, Jean-Sébastien Filhol, Arie Van Der Lee, Antoine Al Choueiry, Thierry Barisien, Laurent Legrand, Michel Schott and Sylvain Dutremez Tuning Topochemical Polymerization of Diacetylenes, A Joint Synthetic, Structural, Photophysical, and Theoretical Study of a Series of Analogues of a Known Reactive Monomer, 1,6-Bis(diphenylamino)-2,4-hexadiyne (THD),
Chem. Mater. 2010 , 22, 3961 -3982
Charlotte S M. Allan, Benjamin Lasorne, Graham A. Worth and Michael A. Robb A straightforward method of analysis for direct quantum dynamics: Application to the photochemistry of a model cyanine,
J. Phys. Chem. A 2010 , 114, 8713 -8729
Ad Van Der Avoird, Rafał Podeszwa, Krzysztof Szalewicz, Claude Leforestier, Rob Van Harrevelt, P. R. Bunker, Melanie Schnell, Gert von Helden and Gerard Meijer Vibration-rotation-tunneling states of the benzene dimer, an ab initio study,
Phys. Chem. Chem. Phys. 2010 , 12, 8219 -8240
Alice Renaudat, Ludivine Jean-Gerard, Rodolphe Jazzar, Christos E. Kefalidis, Eric Clot and Olivier Baudoin Palladium-Catalyzed β-Arylation of Carboxylic Esters,
Angew. Chem.-Int. Edit. 2010 , 49, 7261 -7265
Sophie Rousseaux, Michaël Davi, Julien Sofack-Kreutzer, Cathleen Pierre, Christos E. Kefalidis, Eric Clot, Keith Fagnou and Olivier Baudoin Intramolecular Palladium-Catalyzed Alkane C-H Arylation from Aryl Chlorides,
J. Am. Chem. Soc. 2010 , 132, 10706 -10716
Evan L. Werkema, Richard A. Andersen, Laurent Maron and Odile Eisenstein The reaction of bis(1,2,4-tri-t-butylcyclopentadienyl)ceriumbenzyl, Cp'2 CeCH2 Ph, with methylhalides: a metathesis reaction that does not proceed by a metathesis transition state,
Dalton Trans. 2010 , 39, 6648 -6660
A. Daniel Schofield, Ainara Nova, Jonathan D. Selby, Catherine D. Manley, Andrew D. Schwarz, Eric Clot and Philip Mountford M═Nα Cycloaddition and Nα −Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study,
J. Am. Chem. Soc. 2010 , 132, 10484 -10497
Steve Ndengué, Fabien Gatti, Reinhard Schinke, Hans-Dieter Meyer and Rémy Jost .Absorption Cross Section of Ozone Isotopologues Calculated with the Multiconfiguration Time-Dependent Hartree (MCTDH) Method, I. The Hartley and Huggins Bands,
J. Phys. Chem. A 2010 , 114, 9855 -9863
Christophe Raynaud, Iker Del Rosal, Franck Jolibois, Laurent Maron and Romuald Poteau Multicentered effective group potentials, ligand-field effects in organometallic clusters and dynamical study of chemical reactivity,
Theor. Chem. Acc. 2010 , 126, 151 -163
Aneta Aniela Kowalska, Jean-Philippe Savy, Dominique De Caro, Isabelle Malfant, Christophe Faulmann, Lydie Valade, Marie-Liesse Doublet and Jacek Ulanski Crystal structure, band structure and electrical properties of κ-(BEDT-TTF)2 SbF6 grown on a Si(001) electrode,
Synth. Met. 2010 , 160, 556 -560
Claude Leforestier, Q. Ma and R. H. Tipping Temperature dependences of mechanisms responsible for the water-vapor continuum absorption. II. Dimers and collision-induced absorption,
J. Chem. Phys. 2010 , 132, 164302
David Asturiol, Benjamin Lasorne, Graham A. Worth, Michael A. Robb and Lluis Blancafort Exploring the sloped-to-peaked S2 /S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations,
Phys. Chem. Chem. Phys. 2010 , 12, 4949 -4958
Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein Shutting Down Secondary Reaction Pathways, The Essential Role of the Pyrrolyl Ligand in Improving Silica Supported d0 -ML4 Alkene Metathesis Catalysts from DFT Calculations,
J. Am. Chem. Soc. 2010 , 132, 7750 -7757
Jonathan F. Hull, David Balcells, Effiette L O. Sauer, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein Manganese Catalysts for C-H Activation, An Experimental/Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pathways,
J. Am. Chem. Soc. 2010 , 132, 7605 -7616
Cécil Combelles, Mouna Ben Yahia, Laurent Pedesseau and Marie-Liesse Doublet Design of Electrode Materials for Lithium-Ion Batteries, The Example of Metal-Organic Frameworks,
J. Phys. Chem. C 2010 , 114, 9518 -9527
R M. Laine, S. Sulaiman, C. Brick, M. Roll, R. Tamaki, M Z. Asuncion, M. Neurock, Jean-Sébastien Filhol, C -Y. Lee, J. Zhang, T. Goodson, M. Ronchi, M. Pizzotti, S C. Rand and Y. Li Synthesis and photophysical properties of stilbeneoctasilsesquioxanes. Emission behavior coupled with theoretical modeling studies suggest a 3-D excited state involving the silica core.,
J. Am. Chem. Soc. 2010 , 132, 3708 -3722
A. Al Choueiry, T. Barisien, J. Holcman, L. Legrand, M. Schott, G. Weiser, Mirela Balog, Jérôme Deschamps, Sylvain Dutremez and Jean-Sébastien Filhol Twisted polydiacetylene quantum wire, Influence of conformation on excitons in polymeric quasi-one-dimensional systems,
Phys. Rev. B 2010 , 81, 125208
Céline Taffin, Glenda Kreutler, Damien Bourgeois, Eric Clot and Christian Perigaud Diels-Alder reaction of vinylene carbonate and 2,5-dimethylfuran, kinetic vs. thermodynamic control,
New J. Chem. 2010 , 34, 517 -525
Julie Guihaume, Christophe Raynaud, Odile Eisenstein, Lionel Perrin, Laurent Maron and T. Don Tilley Facile Interconversion of [Cp2 (Cl)Hf(SnH3 )] and [Cp2 (Cl)Hf(μ-H)SnH2 ], DFT Investigations of Hafnocene Stannyl Complexes as Masked Stannylenes,
Angew. Chem.-Int. Edit. 2010 , 49, 1816 -1819
David Balcells, Eric Clot and Odile Eisenstein C-H bond activation in transition metal species from a computational perspective,
Chem. Rev. 2010 , 110, 749 -823
Gilles Alcaraz, Laure Vendier, Eric Clot and Sylviane Sabo-Etienne Ruthenium bis(σ-B-H) aminoborane complexes from dehydrogenation of amine-boranes, trapping of H2 B-NH2 ,
Angew. Chem.-Int. Edit. 2010 , 49, 918 -920
Pei-Jen Tiong, A. Daniel Schofield, Jonathan D. Selby, Ainara Nova, Eric Clot and Philip Mountford Single and double substrate insertion into the Ti=Nα bonds of terminal titanium hydrazides,
Chem. Commun. 2010 85 -87
Année 2009
Fabien Gatti and Christophe Iung Exact and constrained kinetic energy operators for polyatomic molecules, The polyspherical approach,
Phys. Rep.-Rev. Sec. Phys. Lett. 2009 , 484, 1 -69
David Asturiol, Benjamin Lasorne, Michael A. Robb and Lluis Blancafort Photophysics of the π,π* and n,π* states of thymine: MS-CASPT2 minimum-energy paths and CASSCF on-the-fly dynamics,
J. Phys. Chem. A 2009 , 113, 10211 -10218
Marta Araujo, Benjamin Lasorne, Alexandre L. Magalhaes, Graham A. Worth, Michael J. Bearpark and Michael A. Robb The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study,
J. Chem. Phys. 2009 , 131, 144301
Krzysztof Szalewicz, Claude Leforestier and Ad Van Der Avoird Towards the complete understanding of water by a first-principles computational approach,
Chem. Phys. Lett. 2009 , 482, 1 -14
Claude Leforestier, Rob Van-Harrevelt and Ad Van-Der-Avoird Vibration-Rotation-Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers,
J. Phys. Chem. A 2009 , 113, 12285 -12294
Danielle F. Kennedy, Ainara Nova, Anthony C. Willis, Odile Eisenstein and Barbara A. Messerle The mechanism of N-vinylindole formation via tandem imine formation and cycloisomerisation of o-ethynylanilines,
Dalton Trans. 2009 10296 -10304
John A. Blacker, Eric Clot, Simon B. Duckett, Odile Eisenstein, Jake Grace, Ainara Nova, Robin N. Perutz, David J. Taylor and Adrian C. Whitwood Synthesis and structure of "16-electron" rhodium(III) catalysts for transfer hydrogenation of a cyclic imine, mechanistic implications,
Chem. Commun. 2009 6801 -6803
Romain Berthoud, Nuria Rendon, Frédéric Blanc, Xavier Solans-Monfort, Christophe Copéret and Odile Eisenstein Metal fragment isomerisation upon grafting a d2 ML4 perhydrocarbyl Os complex on a silica surface, origin and consequence,
Dalton Trans. 2009 5879 -5886
Meagan E. Evans, Catherine L. Burke, Sornanong Yaibuathes, Eric Clot, Odile Eisenstein and William D. Jones Energetics of C-H Bond Activation of Fluorinated Aromatic Hydrocarbons Using a [Tp'Rh(CNneopentyl)] Complex,
J. Am. Chem. Soc. 2009 , 131, 13464 -13473
Oriol Vendrell, Fabien Gatti and Hans-Dieter Meyer Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV, Isotope effects in the infrared spectra of D(D2 O)2 + , H(D2 O)2 + , and D(H2 O)2 + isotopologues.,
J. Chem. Phys. 2009 , 131, 034308
Oriol Vendrell, Michael Brill, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer Full Dimensional (15 dimensional) Quantum-Dynamical Simulation of the Protonated Water-Dimer III, Mixed Jacobi-valence parametrization and benchmark results for the zero-point-energy, vibrationally excited states and infrared spectrum.,
J. Chem. Phys. 2009 234305
David Balcells, Pamela Moles, James Blakemore, Christophe Raynaud, Gary W. Brudvig, Robert H. Crabtree and Odile Eisenstein Molecular recognition in Mn-catalysed C-H oxydation. Reaction mechanism and origin of selectivity from a DFT perspective,
Dalton Trans. 2009 , 2009, 5989 -6000
Lionel Perrin, Laurent Maron, Odile Eisenstein and T. Don Tilley Bond Activations of PhSiH3 by Cp2 SmH, A Mechanistic Investigation by the DFT Method,
Organometallics 2009 , 28, 3767 -3775
Jonathan F. Hull, David Balcells, James D. Blakemore, Christopher D. Incarvito, Odile Eisenstein, Gary W. Brudvig and Robert Crabtree Highly Active and Robust Cp* Iridium Complexes for Catalytic Water Oxidation,
J. Am. Chem. Soc. 2009 , 131, 8730 -8731
Laurent Maron, Odile Eisenstein and Richard A. Andersen The Bond Between CO and Cp'3 U in Cp'3 U(CO) involves Backbonding from the Cp'3 U Ligand-based Orbitals of π-Symmetry,, where Cp' represents a substituted cyclopentadienyl ligand,
Organometallics 2009 , 28, 3629 -3635
Priscilla Avenier, Xavier Solans-Monfort, Laurent Veyre, Filippo Renili, Jean-Marie Basset, Odile Eisenstein, Mostafa Taoufik and Elsje Alessandra Quadrelli H/D Exchange on Silica-Grafted Tantalum(V) Imido Amido [(≡Si(O)(2)Ta(V) (NH)(NH2 )] Synthesized from Either Ammonia or Dinitrogen, IR and DFT Evidence for Heterolytic Splitting of D2 ,
Top. Catal. 2009 , 52, 1482 -1491
Evan L. Werkema, Richard A. Andersen, Ahmed Yahia, Laurent Maron and Odile Eisenstein Hydrogen for X-group exchange in CH3 X (X = Cl, Br, I , OMe, and NMe2 ) by monomeric [1,2,4-(Me3 C)3 C5 H2 ]CeH, experimental and computational support for a carbenoid mechanism,
Organometallics 2009 , 28, 3173 -3185
Mouna Ben Yahia, Frédéric Lemoigno, Thomas Beuvier, Jean-Sébastien Filhol, Mireille Richard-Plouet, Luc Brohan and Marie-Liesse Doublet Updated references for the structural, electronic, and vibrational properties of TiO2 (B) bulk using first-principles density functional theory calculations,
J. Chem. Phys. 2009 , 130, 204501
Corwin H. Booth, Marc D. Walter, Daniel Kazhdan, Yung-Jin Hu, Wayne W. Lukens, Eric D. Bauer, Laurent Maron, Odile Eisenstein and Richard A. Andersen Decamethylytterbocene Complexes of Bipyridines and Diazabutadienes, Multiconfigurational Ground States and Open-Shell Singlet Formation,
J. Am. Chem. Soc. 2009 , 131, 6480 -6491
Aldo E. Guiducci, Catherine L. Boyd, Eric Clot and Philip Mountford Reactions of cyclopentadienyl-amidinate titanium imido compounds with CO2 : cycloaddition-extrusion versus cycloaddition-insertion,
Dalton Trans. 2009 5960 -5979
Eric Clot Ion-pairing in organometallic chemistry: structure and influence on proton transfer from a computational perspective,
Eur. J. Inorg. Chem. 2009 2319 -2328
Eric Clot, Claire Mégret, Odile Eisenstein and Robin N. Perutz Exceptional sensitivity of metal-aryl bond energies to ortho-fluorine substituents: influence of the metal, the coordination sphere, and the spectator ligands on M-C/H-C bond energy correlations,
J. Am. Chem. Soc. 2009 , 131, 7817 -7827
Jean-Sébastien Filhol, Jérôme Deschamps, Sylvain G. Dutremez, Bruno Boury, Thierry Barisien, Laurent Legrand and Michel Schott Polymorphs and Colors of Polydiacetylenes: A First Principles Study,
J. Am. Chem. Soc. 2009 , 131, 6976 -6988
A. F. Krupnov, M. Yu. Tretyakov and Claude Leforestier Possibilities of the observation of the discrete spectrum of the water dimer at equilibrium in millimiter-wave band,
J. Quant. Spectrosc. Radiat. Transf. 2009 , 110, 427 -434
O. Vendrell, Fabien Gatti and Hans-Dieter Meyer Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation,
Angew. Chem.-Int. Edit. 2009 , 48, 352 -355
Laurent Jutier, Céline Léonard and Fabien Gatti Renner-Teller effect in linear tetra-atomic molecules, I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surfaces.,
J. Chem. Phys. 2009 , 130, 134301
Laurent Jutier, Céline Léonard and Fabien Gatti Renner-Teller effect in linear tetra-atomic molecules II. Rovibronic levels analysis of the X2 Πu electronic state of HCCH+ .,
J. Chem. Phys. 2009 , 130, 134302
Yann Gloaguen, Gilles Alcaraz, Anne-Frédérique Pécharman, Eric Clot, Laure Vendier and Sylviane Sabo-Etienne Phosphinoborane and sulfidoborohydride as chelating ligands in polyhydride ruthenium complexes, agostic σ-borane versus dihydroborate coordination,
Angew. Chem.-Int. Edit. 2009 , 48, 2964 -2968
David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein C-H Oxidation by Hydroxo Manganese(V) Porphyrins. A DFT Study.,
Chem. Commun. 2009 1772 -1774
Jean-Sébastien Filhol, David Zitoun, Laurent Bernaud and Alain Manteghetti Microwave Synthesis of a Long-Lasting Phosphor,J. Chem. Educ. 2009 , 89, 72
Gianluca Ciancaleoni, Cristiano Zuccaccia, Daniele Zuccaccia, Eric Clot and Alceo Macchioni Self-aggregation tendency of all species involved in the catalytic cycle of bifunctional transfer hydrogenation,
Organometallics 2009 , 28, 960 -967
Simeon Boyanov, Jérôme Bernardi, Emilie Beckaert, Michel Ménétrier, Marie-Liesse Doublet and Laure Monconduit P-redox mechanism at the origin of the high lithium storage in NiP2 -based batteries,
Chem. Mater. 2009 , 21, 298 -308
Année 2008
Graham A. Worth, Michael A. Robb and Benjamin Lasorne Solving the time-dependent Schrödinger equation for nuclear motion in one step: Direct dynamics of non-adiabatic systems,
Mol. Phys. 2008 , 106, 2077 -2091
Benjamin Lasorne, Michael J. Bearpark, Michael A. Robb and Graham A. Worth Controlling S1 /S0 decay and the balance between photochemistry and photostability in benzene: A direct quantum dynamics study,
J. Phys. Chem. A 2008 , 112, 13017 -13027
Benjamin Lasorne, Fabrizio Sicilia, Michael J. Bearpark, Michael A. Robb, Graham A. Worth and Lluis Blancafort Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry,
J. Chem. Phys. 2008 , 128, 124307
Marta Araujo, Benjamin Lasorne, Michael J. Bearpark and Michael A. Robb The photochemistry of formaldehyde: Internal conversion and molecular dissociation in a single step?,
J. Phys. Chem. A 2008 , 112, 7489 -7491
Emilie Beckaert, Jérôme Bernardi, Simeon Boyanov, Laure Monconduit, Marie-Liesse Doublet and Michel Ménétrier Direct correlation between the 31 P MAS NMR response and the electronic structure of some Transition-Metal Phosphides,
J. Phys. Chem. C 2008 , 112, 20481 -20490
Loic Joubert Doriol, Fabien Gatti, Christophe Iung and Hans-Dieter Meyer Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependant Hartree method.,
J. Chem. Phys. 2008 , 129, 224109
Jonathan D. Selby, Catherine D. Manley, Andrew D. Schwarz, Eric Clot and Philip Mountford Titanium Hydrazides Supported by Diamide-Amine and Related Ligands: A Combined Experimental and DFT Study,
Organometallics 2008 , 27, 6479 -6494
Kisam Park, Bill Poirier and Gerard Parlant Quantum trajectory calculations for bipolar wavepacket dynamics in one dimension,
J. Chem. Phys. 2008 , 129, 194112
Chih-Wei Peng, Mireille Richard-Plouet, Tsung-Yin Ke, Chi-Young Lee, Hsin-Tien Chiu, Christiane Marhic, Eric Puzenat, Frederic Lemoigno and Luc Brohan Chimie Douce Route to Sodium Hydroxo Titanate Nanowires with Modulated Structure and Conversion to Highly Photoactive Titanium Dioxides,
Chem. Mater. 2008 , 20, 7228 -7236
Claude Leforestier, R. H. Tipping and Q. Ma Temperature dependences of mechanisms responsible for the water-vapor continuum absorption. I. Far wings of allowed lines,
J. Chem. Phys. 2008 124313
Wojciech Cencek, Krzysztof Szalewicz, Claude Leforestier, Rob Van Harrevelt and Ad Van Der Avoird An accurate analytic representation of the water pair potential,
Phys. Chem. Chem. Phys. 2008 4716 -4731
Jonathan D. Selby, Christian Schulten, Andrew D. Schwarz, Andreas Stasch, Eric Clot, Cameron Jones and Philip Mountford Cycloaddition reactions of transition metal hydrazides with alkynes and heteroalkynes, coupling of Ti=NNPh2 with PhCCMe, PhCCH, MeCN and t BuCP,
Chem. Commun. 2008 5101 -5103
Marta Feliz, Paul Bolton, Philip Mountford and Eric Clot Ti=NR vs. Ti-R' functional group selectivity in imido titanium alkyl cations from a DFT perspective,
Organometallics 2008 , 27, 6111 -6122
Manon Chaumontet, Riccardo Piccardi, Nicolas Audic, Julien Hitce, Jean-Louis Peglion, Eric Clot and Olivier Baudoin Synthesis of benzocyclobutenes by palladium-catalyzed C-H activation of methyl groups, method and mechanistic study,
J. Am. Chem. Soc. 2008 , 130, 15157 -15166
Paul Bolton, Marta Feliz, Andrew R. Cowley, Eric Clot and Philip Mountford Ti=NR vs. Ti-R' functional group selectivity in imido titanium alkyl cations from an experimental perspective,
Organometallics 2008 , 27, 6096 -6110
David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein A rational basis for the axial ligand effect in C-H oxidation by [MnO(porphyrin)(X)]+ (X=H2 O, OH- , O2- ) from a DFT study,
Inorg. Chem. 2008 , 47, 10090 -10099
Mathias U. Kramer, Dominique Robert, Stefan Arndt, Peter M. Zeimentz, Thomas R. Spaniol, Ahmed Yahia, Laurent Maron, Odile Eisenstein and Jun Okuda Cationic methyl complexes of the rare-earth metals, an experimental and computational study on synthesis, structure, and reactivity,
Inorg. Chem. 2008 , 47, 9265 -9278
Gauthier Pasin, Christophe Iung, Fabien Gatti, Falk Richter, Céline Léonard and Hans-Dieter Meyer Theoretical investigation of intramolecular vibrational energy redistribution in HFCO and DFCO induced by an external field,
J. Chem. Phys. 2008 , 129, 144304
Gilles Alcaraz, Ulrike Helmstedt, Eric Clot, Laure Vendier and Sylviane Sabo-Etienne A terminal borylene ruthenium complex, from B-H activation to reversible hydrogen release,
J. Am. Chem. Soc. 2008 , 130, 12878 -12879
Carmen R. Barone, Renzo Cini, Eric Clot, Odile Eisenstein, Luciana Maresca, Giovanni Natile and Gabriella Tamasi A NMR, X-ray, and DFT combined study on the regio-chemistry of nucleophilic addition to platinium(II) coordinated terminal olefins,
J. Organomet. Chem. 2008 , 693, 2819 -2827
Helen R. Bigmore, Jens Meyer, Ivo Krummenacher, Heinz Rüegger, Eric Clot, Philip Mountford and Frank Breher Syntheses, Reactivity and DFT Studies of Group 2 and Group 12 Metal Complexes of Tris(pyrazolyl)methanides Featuring "Free" Pyramidal Carbanions,
Chem.-Eur. J. 2008 , 14, 5918 -5934
Cara S. Tredget, Eric Clot and Philip Mountford Synthesis, DFT Studies, and Reactions of Scandium and Yttrium Dialkyl Cations Containing Neutral fac-N3 and fac-S3 Donor Ligands,
Organometallics 2008 , 27, 3458 -3473
Cécil Combelles and Marie-Liesse Doublet Structural, magnetic and redox properties of a new cathode material for Li-ion batteries, the iron-based metal organic framework,
Ionics 2008 , 14, 279 -283
Jérôme Bernardi, Frédéric Lemoigno and Marie-Liesse Doublet Redox mechanism in the NiP2 electrode for Li-ion batteries, A DFT study coupled with local chemical bond analyses,
Ionics 2008 , 14, 197 -202
David Balcells, Ainara Nova, Eric Clot, Dinakar Gnanamgari, Robert H. Crabtree and Odile Eisenstein Mechanism of Homogeneous Iridium-Catalyzed Alkylation of Amines with Alcohols from a DFT Study,
Organometallics 2008 , 27, 2529 -2535
Noémi Barros, Laurent Maron, Odile Eisenstein and T. Don Tilley DFT Investigation of the Catalytic Hydromethylation of Olefins by Scandocenes. 2. Influence of the Ansa Ligand on Propene and Isobutene Hydromethylation,
Organometallics 2008 , 27, 2252 -2257
Anne-Marie Leduc, Alain Salameh, Daravong Soulivong, Mathieu Chabanas, Jean-Marie Basset, Christophe Copéret, Xavier Solans-Monfort, Eric Clot, Odile Eisenstein, Volker Böhm and Michael P W. Röper β-H transfer from the metallacyclobutane, a key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst,
J. Am. Chem. Soc. 2008 , 130, 6288 -6297
Macarena Poyatos, William Mcnamara, Christopher D. Incarvito, Eric Clot, Eduardo Peris and Robert H. Crabtree A weak donor, planar chelating bitriazole N-heterocyclic carbene ligand for ruthenium(II), palladium(II), and rhodium,
Organometallics 2008 , 27, 2128 -2136
Frédéric Blanc, Jean-Marie Basset, Christophe Copéret, Amritanshu Sinha, Zachary J. Tonzetich, Richard R. Schrock, Xavier Solans-Monfort, Eric Clot, Odile Eisenstein, Anne Lesage and Lyndon Emsley Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations,
J. Am. Chem. Soc. 2008 , 130, 5886 -5900
Kamel Chougrani, Jérome Deschamps, Sylvain Dutremez, Arie Van Der Lee, Thierry Barisien, Laurent Legrand, Michel Schott, Jean-Sébastien Filhol and Bruno Boury Red Ionic Water-Soluble Imidazolium-Containing Polydiacetylene,
Macromol. Rapid Commun. 2008 , 29, 580 -586
Marius Câmpian, Eric Clot, Odile Eisenstein, Ulrike Helmstedt, Naseralla Jasim, Robin N. Perutz, Adrian C. Whitwood and David Williamson Stereochemical nonrigidity of a chiral rhodium boryl hydride complex, a σ-borane complexe as transition state for isomerization.,
J. Am. Chem. Soc. 2008 , 130, 4375 -4385
Jean-Sébastien Filhol, Cécil Combelles, Rachid Yazami and Marie-Liesse Doublet Phase Diagrams for Systems with Low Free Energy Variation: A Coupled Theory/Experiments Method Applied to Li-Graphite,
J. Phys. Chem. C 2008 , 112, 3982 -3988
Frank Otto, Fabien Gatti and Hans-Dieter Meyer Rotational excitations in para-H2 +para-H2 collisions, Full- and reduced-dimensional quantum wave packet studies comparing different potential energy surfaces,
J. Chem. Phys. 2008 , 128, 064305
David Balcells, Christophe Raynaud, Robert H. Crabtree and Odile Eisenstein The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species.,
Chem. Commun. 2008 744 -746
Année 2007
Benjamin Lasorne, Michael A. Robb and Graham A. Worth Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case,
Phys. Chem. Chem. Phys. 2007 , 9, 3210 -3227
N. Iles, A. Kellou, K. Driss Khodja, B. Amrani, F. Lemoigno, D. Bourbie and H. Aourag Atomistic study of structural, elastic, electronic and thermal properties of perovskites Ba(Ti,Zr,Nb)O3 ,
Comput. Mater. Sci. 2007 , 39, 896 -902
O. Vendrell, Fabien Gatti, D. Lauvergnat and H -D. Meyer Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer I, Hamiltonian Setup and Analysis of the Ground Vibrational State.,
J. Chem. Phys. 2007 , 127, 184302
O. Vendrell, Fabien Gatti and H -D. Meyer Full Dimensional (15D) Quantum-Dynamical Simulation of the Protonated Water-Dimer II, Infrared Spectrum and Vibrational Dynamics.,
J. Chem. Phys. 2007 , 127, 184303
Falk Richter, Fabien Gatti, Celine Leonard, Frederic Le Quere and Hans-Dieter Meyer Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field,
J. Chem. Phys. 2007 , 127, 164315
Monica Viciano, Marta Feliz, Rosa Corberan, Jose Mata, Eric Clot and Eduardo Peris Aliphatic versus Aromatic C-H Activation in the Formation of Abnormal Carbenes with Iridium, A Combined Experimental and Theoretical Study,
Organometallics 2007 , 26, 5304 -5314
Adelina M. Voutchkova, Marta Feliz, Eric Clot, Odile Eisenstein and Robert H. Crabtree Imidazolium Carboxylates as Versatile and Selective N-Heterocyclic Carbene Transfer Agents, Synthesis, Mechanism, and Applications,
J. Am. Chem. Soc. 2007 , 129, 12834 -12846
Jonathan D. Selby, Catherine Manley, Marta Feliz, Andrew D. Schwarz, Eric Clot and Philip Mountford New ligand platforms for developing the chemistry of the Ti=N-NR2 functional group and the insertion of alkynes into the N-N bond of a Ti=N-NPh2 ligand,
Chem. Commun. 2007 4937 -4939
Christophe Iung and Gauthier Pasin Variational calculation of Specific, highky excited states in DFCO, comparison with experimental data,
J. Phys. Chem. A 2007 10426 -10433
A. N. Panda, F. Otto, H -D. Meyer and Fabien Gatti Rovibrational energy transfer in ortho-H2 + para-H2 collisions,
J. Chem. Phys. 2007 , 127, 114310
Lionel Perrin, Odile Eisenstein, and Laurent Maron Chemoselectivity in σ-bond activation by lanthanocene complexes from a DFT perspective, reactions of Cp2 LnR (R = CH3 , H, SiH3 ) with SiH4 and CH3 SiH3 ,
New J. Chem. 2007 , 31, 549 -555
C. Faulmann, K. Jacob, S. Dorbes, S. Lampert, I. Malfant, M -L. Doublet, L. Valade and J. A. Real Electrical Conductivity and Spin Crossover: A New Achievement with a Metal Bis Dithiolene Complex,
Inorg. Chem. 2007 , 46, 8548 -8559
V. Mauchamp, P. Moreau, L. Monconduit, M L. Doublet, F. Boucher and G. Ouvrard Determination of lithium insertion sites in Lix TiP4 (x=2-11) by electron energy-loss spectroscopy,
J. Phys. Chem. C 2007 , 111, 3996 -4002
Yohann Scribano and Claude Leforestier Contribution of water dimers absorption to the millimeter and far infrared atmospheric water continuum,
J. Chem. Phys. 2007 , 126, 234301
H A. Harker, F N. Keutsch, C. Leforestier, Y. Scribano, J -X. Han and R J. Saykally Toward a precise determination of the acceptor switching splitting in the water dimer,
Mol. Phys. 2007 , 105, 497 -512
H A. Harker, F N. Keutsch, C. Leforestier, Y. Scribano, J -X. Han and R J. Saykally Refinements in the description of excited VRT states of the water dimer,
Mol. Phys. 2007 , 105, 513 -527
Oriol Vendrell, Fabien Gatti and Hans-Dieter Meyer Dynamics and Infrared Spectroscopy of the Protonated Water Dimer,
Angew. Chem.-Int. Edit. 2007 , 46, 6918 -6921
Michael R. Brill, Fabien Gatti, David Lauvergnat and Hans-Dieter Meyer Photoinduced nonadiabatic dynamics of ethene, Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator,
Chem. Phys. 2007 , 338, 186
Gauthier Pasin, Christophe Iung, Fabien Gatti and Hans-Dieter Meyer Theoretical investigation of highly excited vibrational states in DFCO, Calculation of the out-of-plane bending states and simulation of the intramolecular vibrational energy redistribution,
J. Chem. Phys. 2007 , 126, 024302
Maik Bittner, Horst Köppel and Fabien Gatti Multidimensional Quantum Dynamical Study of â-Hydrogen Transfer in a Cationic Rhodium Complex,
J. Phys. Chem. A 2007 , 111, 2407
Chin Hin Leung, Adelina M. Voutchkova, Robert H. Crabtree, David Balcells and Odile Eisenstein Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines,
Green Chem. 2007 , 9, 976 -979
Noémi Barros, Daniel Maynau, Laurent Maron, Odile Eisenstein, Guofu Zi and Richard A Andersen Single but Stronger UO, Double but Weaker UNMe Bonds, The Tale Told by Cp2 UO and Cp2 UNR,
Organometallics 2007 , 26, 5059 -5065
P. Avenier, M. Taoufik, A. Lesage, Xavier Solans-Monfort, A. Baudouin, A. De Mallmann, L. Veyre, Jean-Marie Basset, Odile Eisenstein, Lyndon Emsley and Else A Quadrelli Dinitrogen Dissociation on an Isolated Surface Tantalum Atom,
Science 2007 , 317, 1056 -1060
Gilles Alcaraz, Eric Clot, Ulrike Helmstedt, Laure Vendier and Sylviane Sabo-Etienne Mesitylborane as a Bis(σ-B-H) Ligand, An Unprecedented Bonding Mode to a Metal Center,
J. Am. Chem. Soc. 2007 , 129, 8704 -8705
Daniele Zuccaccia, Gianfranco Bellachioma, Giuseppe Cardaci, Gianluca Ciancaleoni, Cristiano Zuccaccia, Eric Clot and Alceo Macchioni Interionic Structure of Ion Pairs and Ion Quadruples of Half-Sandwich Ruthenium(II) Salts Bearing -Diimine Ligands,
Organometallics 2007 , 26, 3930 -3946
Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein Understanding d0 -Olefin Metathesis Catalysts, Which Metal, Which Ligands?,
J. Am. Chem. Soc. 2007 , 129, 8207 -8216
Eric Clot, Odile Eisenstein and Robert H. Crabtree Computational structure-activity relationships in H2 storage, how placement of N atoms affects release temperatures in organic liquid storage materials,
Chem. Commun. 2007 2231 -2233
Evan Werkema, Laurent Maron, Odile Eisenstein and Richard A Andersen Reactions of Monomeric [1,2,4 (Me3 C)3 C5 H2 ]2 CeH and CO with or without H2 , An Experimental and Computational Study,
J. Am. Chem. Soc. 2007 , 129, 2529 -2541
Andrew Toner, Jochen Matthes, Stephan Gründemann, Hans-Heinrich Limbach, Bruno Chaudret, Eric Clot and Sylviane Sabo-Etienne Agostic interaction and intramolecular proton transfer from the protonation of dihydrogen ortho metalated ruthenium complexes,
Proc. Natl. Acad. Sci. U. S. A. 2007 , 104, 6945 -6950
Eric Clot, Odile Eisenstein and William D. Jones Structural and dynamic properties of propane coordinated to TpRh(CNR) from a confrontation between theory and experiment,
Proc. Natl. Acad. Sci. U. S. A. 2007 , 104, 6939 -6944
Bill Poirier and Gerard Parlant Reconciling Semiclassical and Bohmian Mechanics: IV. Multisurface Dynamics,
J. Phys. Chem. A 2007 , 111, 10400 -10408
Keith H. Hughes, Steve M. Perry, Gerard Parlant and Irene Burghardt A hybrid hydrodynamic-Liouvillian approach to mixed quantum-classical dynamics: Application to tunneling in a double well,
J. Phys. Chem. A 2007 , 111, 10269 -10283
J.-S Filhol and M.-L. Bocquet Charge control of the water monolayer/Pd interface,
Chem. Phys. Lett. 2007 , 438, 203 -207
G. Férey, F. Millange, M. Morcrette, C. Serre, M L. Doublet, J M. Grenèche and J M. Tarascon Reversible Electrochemical Li insertion into a Metal Organic Framework,
Angew. Chem.-Int. Edit. 2007 , 46, 3259 -3263
Année 2006
Benjamin Lasorne, Marie-Christine Bacchus-Montabonel, Nathalie Vaeck and Michele Desouter-Lecomte Quantum dynamics simulations of photodissociation reactions,
Int. J. Quantum Chem. 2006 , 106, 670 -675
Benjamin Lasorne, Michael J. Bearpark, Michael A. Robb and Graham A. Worth Direct quantum dynamics using variational multi-configuration Gaussian wavepackets,
Chem. Phys. Lett. 2006 , 432, 604 -609
Paul D. Bolton, Nico Adams, Eric Clot, Andrew R. Cowley, Paul J. Wilson, Martin Schröder and Philip Mountford Synthesis and ethylene polymerization capability of metallocene-like imido titanium dialkyl compounds and their reactions with AliBu3,
Organometallics 2006 , 25, 5549 -5565
L. Valade, I. Malfant, A Glaria, JF Lamere, B. Garreau de Bonneval, D. de Caro, S. Vincendeau, K. Jacob, M.-L. Doublet and A. Zwick (BETS)2 [RuX5 NO] (X = Cl, Br): an explanation of different conductive properties through structural and spectroscopic studies,
Journal of Low Temperature Physics 2006 , 142, 445 -448
Christophe Iung, Fabienne Ribeiro and E L. Sibert Comparison of purtabative and variational treatment of molecular vibrations, Application to the vibrational spectrum of HFCO up to 8000cm-1 ,
J. Phys. Chem. A 2006 , 110, 5411
Yohann Scribano, Nir Goldman, R.J. Saykally and Claude Leforestier Water dimers in the atmosphere. III. Equilibrium constant from a Flexible Potential,
J. Phys. Chem. A 2006 , 110, 5411 -5419
Christophe Raynaud, Lionel Perrin and Laurent Maron A DFT Study of Stannane Dehydrocoupling Catalyzed by Cp2 LaH,
Organometallics 2006 , 25, 3143 -3151
Christophe Raynaud, Jean-Pierre Daudey, Franck Jolibois and Laurent Maron Ab Initio Dynamic Study of the Reaction of Cl2 LaR (R = H, CH3 ) with H2 ,
J. Phys. Chem. A 2006 , 110, 101 -105
Christophe Raynaud, Laurent Maron, Jean-Pierre Daudey and Franck Jolibois Berry Pseudorotation Mechanism for the Interpretation of the 19 F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations.,
ChemPhysChem 2006 , 7, 407 -413
Christophe Raynaud, Romuald Poteau, Laurent Maron and Franck Jolibois Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone,
Theochem-J. Mol. Struct. 2006 , 771, 43 -50
Hans-Dieter Meyer, Frédéric Le Quéré, Céline Léonard and Fabien Gatti Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm,
Chem. Phys. 2006 , 329, 179
Gauthier Pasin, Fabien Gatti, Christophe Iung and Hans-Dieter Meyer Theoretical investigation of intramolecular vibrational energy redistribution in highly excited HFCO,
J. Chem. Phys. 2006 , 124, 194304
Christophe Iung and Fabien Gatti Polyspherical Parametrization of an N-Atom System, Principles and Applications,
Int. J. Quantum Chem. 2006 , 106, 130
Fabien Gatti Novel perspectives in quantum dynamics,
Theor. Chem. Acc. 2006 , 116, 60
Paul D. Bolton, Eric Clot, Nico Adams, Stuart R. Dubberley, Andrew R. Cowley and Philip Mountford Experimental and DFT studies of cationic imido titanium alkyls: Agostic interactions and C-H bond and solvent activation reactions of isolobal analogues of group 4 metallocenium cations,
Organometallics 2006 , 25, 2806 -2825
Hazel A. Sparkes, Paul R. Raithby, Eric Clot, Gregory P. Shields, James A. Chisholm and Frank H. Allen Carbonyl(center dot center dot center dot)carbonyl interactions in first-row transition metal complexes,
Crystengcomm 2006 , 8, 563 -570
Paul D. Bolton, Eric Clot, Andrew R. Cowley and Philip Mountford AlMe3 and ZnMe2 adducts of an imido titanium methyl cation: a combined crystallographic, spectroscopic and DFT study,
J. Am. Chem. Soc. 2006 , 128, 15005 -15018
Xavier Solans-Monfort and Odile Eisenstein DFT calculations of NMR JC–H coupling constants: An additional tool to characterize the α-agostic interaction in high oxidation state M-alkylidene complexes (M = Re, Mo and Ta),
Polyhedron 2006 , 25, 339 -348
Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein DFT calculations of d0 M(NR)(CHt Bu)(X)(Y) (M =Mo, W; R = CPh3 ,2,6-i Pr–C6 H3 ; X and Y = CH2 t Bu, Ot Bu, OSi(Ot Bu)3 ), olefin metathesis catalysts: structural, spectroscopic and electronic properties.,
Dalton Trans. 2006 3077 -3087
Noémi Barros, Odile Eisenstein and Laurent Maron DFT studies of the methyl exchange reaction between Cp2 M–CH3 or Cp*2 M–CH3 (Cp = C5 H5 , Cp* = C5 Me5 , M = Y, Sc, Ln) and CH4 ., Does M ionic radius control the reaction?,
Dalton Trans. 2006 3052 -3057
Eric Clot, Claire Mégret, Odile Eisenstein and Robin N. Perutz Validation of the M-C/H-C Bond Enthalpy Relationship through Application of Density Functional Theory,
J. Am. Chem. Soc. 2006 , 128, 8350 -8357
Bouchra Rhers, Alain Salameh, Anne Baudouin, Elsje Alessandra Quadrelli, Mostafa Taoufik, Christophe Copéret, Frédéric Lefebvre, Jean-Marie Basset, Xavier Solans-Monfort, Odile Eisenstein, Wayne W. Lukens, Lordes Pia H. Lopez, Amritanshu Sinha and Richard R. Schrock A Well-Defined, Silica-Supported Tungsten Imido Alkylidene Olefin Metathesis Catalyst,
Organometallics 2006 , 25, 3554 -3557
Maria Besora, Feliu Maseras, Agustí Lledós and Odile Eisenstein Silyl, Hydrido Silylene or Alternative Bonding Modes: The Many Possible Structures of [(C5 H5 )(PH3 )IrX]+ (X ) SiHR2 and SiR3 ; R=H, CH3 , SiH3 , and Cl),
Organometallics 2006 , 25, 4748 -4755
Christopher D. Taylor, Sally A. Wasileski, J S. Filhol and M. Neurock First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure,
Phys. Rev. B 2006 , 73, 165402
Xavier Solans-Monfort, Jean-Sébastien Filhol, Christophe Copéret and Odile Eisenstein Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [( SiO)Re( CR)( CHR)(CH2 R)], through DFT periodic calculations : silica is just a large siloxy ligand,
New J. Chem. 2006 , 30, 842
B. Mauvernay, M L. Doublet and L. Monconduit Redox Mechanism in the Binary Transition Metal Phosphide Cu3 P,
J. Phys. Chem. Solids 2006 , 67, 1252 -1257
S. Boyanov, J. Bernardi, F. Gillot, L. Dupont, M. Womes, J-M. Tarascon, L. Monconduit and M-L. Doublet FeP : Another Attractive Anode for Li-Ion Battery Enlisting a Two-Step Insertion / Conversion Process,
Chem. Mater. 2006 , 18, 3531 -3538
Noemi Barros, Odile Eisenstein, Laurent Maron and T. Don Tilley A DFT investigation of the catalytic hydromethylation of α-olefins by metallocenes - Part I: Differences between scandium and lutetium on propene hydromethylation,
Organometallics 2006 , 25, 5699 -5708
J.-S. Filhol and M. Neurock Elucidation of the Electrochemical Activation of Water over Pd by First Principle,
Angew. Chem.-Int. Edit. 2006 , 45, 402 -406
Année 2005
Christophe Raynaud, Jean-Pierre Daudey, Laurent Maron and Frank Jolibois 1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface,
J. Phys. Chem. A 2005 , 109, 9646 -9652
Christophe Raynaud, Laurent Maron, Frank Jolibois, Jean-Pierre Daudey, Pierre Esteves and Alejandro Ramirez-Solis Ab initio molecular dynamics, Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties,
Chem. Phys. Lett. 2005 , 414, 161 -165
Benjamin Lasorne, Georges Dive and Michele Desouter-Lecomte Wave packets in a bifurcating region of an energy landscape: Diels-Alder dimerization of cyclopentadiene,
J. Chem. Phys. 2005 , 122, 184304
Nir Goldman, Claude Leforestier and Richard Saykally A 'first principles' potential energy surface for liquid water from VRT spectroscopy of water clusters,Philosophical Transactions. Series A, Mathematical, Physical and Engineering Sciences 2005 , 363, 493 -508
Fabienne Ribeiro, Christophe Iung and Claude Leforestier A Jacobi-Wilson description coupled to a block-Davidson algorithm, An efficient scheme to calculate highly excited vibrational levels,
J. Chem. Phys. 2005 , 123, 054106
B. Pouilly, M. Monnerville, Fabien Gatti and Hans-Dieter Meyer Wave packet study of the UV photodissociation of the Ar2 HBr complex,
J. Chem. Phys. 2005 , 122, 184313
Christophe Iung and Fabienne Ribeiro Calculation of specific, highly excited vibrational states based on a Davidson scheme, Application to HFCO,
J. Chem. Phys. 2005 , 123, 174105
Fabien Gatti, Frank Otto, Suren Sukiasyan and Hans-Dieter Meyer Rotational excitation cross sections of para-H2 plus para-H2 collisions. A full-dimensional wave-packet propagation study using an exact form of the kinetic energy,
J. Chem. Phys. 2005 , 123, 174311
Etienne Gindensperger, Christoph Meier, Alberto Beswick and Gerard Parlant Combining fixed and moving grids methods to study direct photodissociation processes involving non-adiabatic transitions,
J. Chem. Phys. 2005 , 123, 214107
Daniele Zuccaccia, Eric Clot and Alceo Macchioni Aggregation in solution of neutral half-sandwich Ru(II) precatalysts for transfer hydrogenation,
New J. Chem. 2005 , 29, 430 -433
Catherine L. Boyd, Eric Clot, Aldo E. Guiducci and Philip Mountford Pendant arm functionalized benzamidinate titanium imido compounds: Experimental and computational studies of their reactions with CO2 ,
Organometallics 2005 , 24, 2347 -2367
Benjamin D. Ward, Gavin Orde, Eric Clot, Andrew R. Cowley, Lutz H. Gade and Philip Mountford Reactions of neutral and cationic diamide-supported imido complexes with CO2 and other heterocumulenes: Issues of site selectivity,
Organometallics 2005 , 24, 2368 -2385
Paul D. Bolton, Eric Clot, Andrew R. Cowley and Philip Mountford Well-defined imidotitanium alkyl cations: agostic interactions, migratory insertion vs. [2+2] cycloaddition, and the first structurally authenticated AlMe3 adduct of any transition metal alkyl cation,
Chem. Commun. 2005 3313 -3315
Sergio Alunni, Gianfranco Bellachioma, Eric Clot, Tiziana Del Giocco, Laura Ottavi and Daniele Zuccaccia Structure and reactivity of trans-bis[2-(2-chloroethyl)pyridine]palladium chloride (1). A study on the elimination reaction of 1 and 2-(2-chloroethyl)pyridine induced by quinuclidine in acetonitrile,
J. Org. Chem. 2005 , 70, 10688 -10692
Alvaro Aballay, Eric Clot, Odile Eisenstein, Maria Teresa Garland, Fernando Godoy, A. Hugo Klahn, Juan Carlos Muñoz and Beatriz Oelckers Selectivity in C–Cl bond activation of dichloroarenes by photogenerated Cp* Re(CO)2 : combined experimental and DFT studies,
New J. Chem. 2005 , 29, 226 -231
Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein Understanding Structural and Dynamic Properties of Well-Defined Rhenium-Based Olefin Metathesis Catalysts, Re(CR)(CHR)(X)(Y), from DFT and QM/MM Calculations,
Organometallics 2005 , 24, 1586 -1597
Leah N. Appelhans, Daniele Zuccaccia, Anes Kovacevic, Anthony R. Chianese, John R. Miecznikowski, Alceo Macchioni, Eric Clot, Odile Eisenstein and Robert H. Crabtree An Anion-Dependent Switch in Selectivity Results from a Change of C-H Activation Mechanism in the Reaction of an Imidazolium Salt with IrH5 (PPh3 )2 ,
J. Am. Chem. Soc. 2005 , 127, 16299 -16311
Xavier Solans-Monfort, Eric Clot, Christophe Copéret and Odile Eisenstein d0 Re-Based Olefin Metathesis Catalysts, Re(CR)(CHR)(X)(Y): The Key Role of X and Y Ligands for Efficient Active Sites,
J. Am. Chem. Soc. 2005 , 127, 14015 -14025
Laurent Maron, Evan L. Werkema, Lionel Perrin, Odile Eisenstein and Richard A. Andersen Hydrogen for Fluorine Exchange in C6 F6 and C6 F5 H by Monomeric [1,3,4-(Me3 C)3 C5 H2 ]2 CeH: Experimental and Computational Studies,
J. Am. Chem. Soc. 2005 , 127, 279 -292
Evan L. Werkema, Elsa Messines, Lionel Perrin, Laurent Maron, Odile Eisenstein and Richard A. Andersen Hydrogen for Fluorine Exchange in CH4-x Fx by Monomeric [1,2,4-(Me3 C)3 C5 H2 ]2 CeH: Experimental and Computational Studies,
J. Am. Chem. Soc. 2005 , 127, 7781 -7795
B. Mauvernay, M P. Bichat, F. Favier, L. Monconduit, M. Morcrette and M L. Doublet Progess in the Lithium Insertion Mechanism in Cu3 P,
Ionics 2005 , 11, 36 -42
M L. Doublet and M B. Lepetit Leading interactions in β-SrV6 O15 compounds,
Phys. Rev. B 2005 , 71, 075119-1 -075119-7
F. Gillot, L. Monconduit, M. Morcrette, M L. Doublet and J M. Tarascon On the reactivity of Li(8-y) Mny P4 towards lithium,
Chem. Mater. 2005 , 17, 3627 -3635
F. Gillot, M-L. Doublet and L. Monconduit Electrochemical Behaviors of Binary and Ternary Manganese Phosphides,
Chem. Mater. 2005 , 17, 5817 -5823
F. Gillot, S. Boyanov, L. Dupont, M L. Doublet, M. Morcrette, L. Monconduit and J M. Tarascon On the electrochemical reactivity and design of NiP2 negative electrodes for secondary Li-ion batteries,
Chem. Mater. 2005 , 17, 6327 -6337
Debora Prezzi, Tomas A G. Eberlein, Robert Jones, J.-S. Filhol, J. Coutinho, M J. Shaw and Patrick R. Briddon Electrical activity of Er and Er-O centers in silicon,
Phys. Rev. B 2005 , 71, 45203
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