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A Highly Effective Ruthenium System for the Catalyzed Dehydrogenative Cyclization of Amine-Boranes to Cyclic Boranes under Mild Conditions Wallis, Christopher J.; Alcaraz, Gilles; Petit, Alban S.; Poblador Bahamonde, Amalia Isabel; ... Sabo-Etienne, Sylviane 2015
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A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry Brynda, Marcin; Gagliardi, Laura; Widmark, Per-Olof; Power, Philip P.; Roos, Björn O. 2006
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A Spectroscopic and Computational Study of a Photoinduced Cross-Dehydrogenative Coupling Reaction of a Stable Semiquinone Radical Grilj, Jakob; Todorova, Tanya Kumanova; Yi, Chenyi; Liu, Shi-Xia; ... Decurtins, Silvio 2012
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Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state Lawson Daku, Latevi Max; Linares, Jorge; Boillot, Marie-Laure 2007
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Al3Li4(BH4)13: A Complex Double-Cation Borohydride with a New Structure Lindemann, Inge; Ferrer, Roger Domènech; Dunsch, Lothar; Filinchuk, Yaroslav; ... Gutfleisch, Oliver 2010
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Assessing Metal-Metal Multiple Bonds in Cr-Cr, Mo-Mo, and W-W Compounds and a Hypothetical U-U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods Li Manni, Giovanni; Dzubak, Allison L.; Mulla, Abbas; Brogden, David W.; ... Gagliardi, Laura 2012
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Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex Lawson Daku, Latevi Max; Vargas, Alfredo; Hauser, Andreas; Fouqueau, Antony; Casida, Mark Earl 2005
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Co-adsorption patterns of NH3 on Si(001): Comment on “The ordering of the adsorbed NH3 molecules across the Si dimer rows on the Si(001) surface” Owen, James; Bowler, D. R. 2008
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Effect of Conformational Changes on a One-Electron Reduction Process: Evidence of a One-Electron PP Bond Formation in a Bis(phosphinine) Choua, Sylvie; Dutan, Cosmina; Cataldo, Laurent; Berclaz, Théo; ... Le Floch, Pascal 2004
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Enantiodiscrimination between an N-acetyl-L-cysteine SAM and proline: an in situ spectroscopic and computational study Bieri, Marco; Buergi, Thomas 2006
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Formation and Structure of a Stable Monoradical Cation by Reduction of a Diphosphafulvenium Salt Biaso, Frédéric; Cantat, Thibault; Mézailles, Nicolas; Ricard, Louis; ... Geoffroy, Michel 2006
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H2 adsorption/desorption at Si(111)-(7 x 7) : a density functional study Vittadini, Andrea; Selloni, Annabella 1997
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Isolation of a highly persistent diphosphanyl radical: the phosphorus analogue of a hydrazyl Loss, Sandra; Magistrato, Alessandra; Cataldo, Laurent; Hoffmann, Stefan; ... Grützmacher, Hansjörg 2001
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Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation Leopoldini, Monica; Russo, Nino; Toscano, Marirosa; Dulak, Marcin; Wesolowski, Tomasz Adam 2006
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Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory Shedge, Sapana; Wesolowski, Tomasz Adam 2014
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Photoswitching of the Dielectric Constant of the Spin-Crossover Complex [Fe(L)(CN)2]H2O Bonhommeau, Sébastien; Guillon, Thomas; Lawson Daku, Latevi Max; Demont, Philippe; ... Bousseksou, Azzedine 2006
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Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence Bosson, Johann; Labrador Beltran, Maria Géraldine; Pascal, Simon; Miannay, François-Alexandre; ... Lacour, Jérôme 2016
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Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground State La Macchia, Giovanni; Brynda, Marcin; Gagliardi, Laura 2006
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Reconstructions and phase transitions at semiconductor surfaces: Ge(111) Selloni, Annabella; Takeuchi, Noboru; Tosatti, Erio 1995
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Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H2O)2L4]I2}n/inf (1: L=CH3COOC2H5, n = 1; 2: L=OC4H8, n = 2) Fromm, Katharina M.; Bernardinelli, Gérald Hugues; Mayor-López, Maria José; Weber, Jacques; Goesmann, Helmut 2000
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