- Scientific Production
- Publications
Année 2020
- 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
- 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-xNaxNi2SbO6 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
Zn0.35Co0.65O – 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 Li3RuyIr1-yO4 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-Na2/3Mn1-yZnyO2 (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-H2Si σ Complexes of Primary and Secondary Silanes,
ACS Catal. 201811513-11523 - 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 Ba5Ru2O11 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 121Sb 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 Li3MO4 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-xBix 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 Li3IrO4,
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 Fe2VAl,
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 Th3Pt4 and U3Pt4: Crystallographic investigation and heavy-fermion behavior of the ferromagnetically ordered U3Pt4,
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-Li2IrO3,
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 CH3MgCl 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-Fe2O3,
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(R2PCH2CH2PR2)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 Fe2VAl 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 Na2IrO3,
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
A2VO(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 LiNi0.5Mn1.5O4 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 Li6CuB4O10,
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, LiCuSO4F,
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. 20152469-2477 - 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
Li2Cu2O(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 MxSb 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. 20143747-3753 - 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 Fe2O(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-(Me3C)3-C5H2]2CeH 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
Li4NiTeO6 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-H2BR)(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 Li2Ru1–yMnyO3 (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 Mg2Si and Mg2Ge 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 CH3OSO2CF3 with [1,2,4-(Me3C)3C5H2]2CeH; 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 LiFeSO4F 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 FeSO4F1-yOHy (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 MH3X, 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. 20122675 - 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 CH3OSO2CH3 with [1,2,4-(Me3C)3C5H2]2CeH or, [1,2,4-(Me3C)3C5H2][1,2-(Me3C)2-4-(Me2CCH2)C5H2]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 (H2BNMe2) 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 29Si-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,(12C2H2)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 N2H,
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. 20101365-1375 - 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*2ZrH2 and Cp*2ZrHF,
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. 20102189-2196 - 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'2CeCH2Ph, 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)2SbF6 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 H2B-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. 201085-87
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. 200910296-10304 - 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. 20096801-6803 - 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. 20095879-5886 - 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(D2O)2+, H(D2O)2+, and D(H2O)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. 2009234305 - 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 Cp2SmH, 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'3U in Cp'3U(CO) involves Backbonding from the Cp'3U 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 CH3X (X = Cl, Br, I , OMe, and NMe2) by monomeric [1,2,4-(Me3C)3C5H2]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. 20095960-5979 - Eric Clot
Ion-pairing in organometallic chemistry: structure and influence on proton transfer from a computational perspective,
Eur. J. Inorg. Chem. 20092319-2328 - 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 X2Πu 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. 20091772-1774 - 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 31P 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. 2008124313 - 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. 20084716-4731 - 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 tBuCP,
Chem. Commun. 20085101-5103 - 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=H2O, 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. 2008744-746
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. 20074937-4939 - Christophe Iung and Gauthier Pasin
Variational calculation of Specific, highky excited states in DFCO, comparison with experimental data,
J. Phys. Chem. A 200710426-10433 - 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 Cp2LnR (R = CH3, H, SiH3) with SiH4 and CH3SiH3,
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 LixTiP4 (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 Cp2UO and Cp2UNR,
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. 20072231-2233 - Evan Werkema, Laurent Maron, Odile Eisenstein and Richard A Andersen
Reactions of Monomeric [1,2,4 (Me3C)3C5H2]2CeH 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[RuX5NO] (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 Cp2LaH,
Organometallics 2006, 25, 3143-3151 - Christophe Raynaud, Jean-Pierre Daudey, Franck Jolibois and Laurent Maron
Ab Initio Dynamic Study of the Reaction of Cl2LaR (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 19F 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)(CHtBu)(X)(Y) (M =Mo, W; R = CPh3,2,6-iPr–C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3), olefin metathesis catalysts: structural, spectroscopic and electronic properties.,
Dalton Trans. 20063077-3087 - Noémi Barros, Odile Eisenstein and Laurent Maron
DFT studies of the methyl exchange reaction between Cp2M–CH3 or Cp*2M–CH3 (Cp = C5H5, Cp* = C5Me5, M = Y, Sc, Ln) and CH4., Does M ionic radius control the reaction?,
Dalton Trans. 20063052-3057 - 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 [(C5H5)(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)(CH2R)], 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 Cu3P,
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 Ar2HBr 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. 20053313-3315 - 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 C6F6 and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: 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-xFx by Monomeric [1,2,4-(Me3C)3C5H2]2CeH: 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 Cu3P,
Ionics 2005, 11, 36-42 - M L. Doublet and M B. Lepetit
Leading interactions in β-SrV6O15 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)MnyP4 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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