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Kirchner, Barbara, Reiher, Markus, Hille, Andreas, Hutter, J�rg, Hess, Bernd A. (2005) Car-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes. Chemistry - A European Journal, 11 (2). 574-583 doi:10.1002/chem.200400709

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Reference TypeJournal (article/letter/editorial)
TitleCar-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes
JournalChemistry - A European Journal
AuthorsKirchner, BarbaraAuthor
Reiher, MarkusAuthor
Hille, AndreasAuthor
Hutter, J�rgAuthor
Hess, Bernd A.Author
Year2005 (January 7)Volume11
Issue2
PublisherWiley
DOIdoi:10.1002/chem.200400709Search in ResearchGate
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Mindat Ref. ID8223313Long-form Identifiermindat:1:5:8223313:0
GUID0
Full ReferenceKirchner, Barbara, Reiher, Markus, Hille, Andreas, Hutter, J�rg, Hess, Bernd A. (2005) Car-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes. Chemistry - A European Journal, 11 (2). 574-583 doi:10.1002/chem.200400709
Plain TextKirchner, Barbara, Reiher, Markus, Hille, Andreas, Hutter, J�rg, Hess, Bernd A. (2005) Car-Parrinello Molecular Dynamics Study of the Initial Dinitrogen Reduction Step in Sellmann-Type Nitrogenase Model Complexes. Chemistry - A European Journal, 11 (2). 574-583 doi:10.1002/chem.200400709
In(2005, January) Chemistry - A European Journal Vol. 11 (2) Wiley

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Reiher, Markus, Kirchner, Barbara, Hutter, J�rg, Sellmann, Dieter, Hess, Bernd Artur (2004) A Photochemical Activation Scheme of Inert Dinitrogen by Dinuclear RuII and FeII Complexes. Chemistry - A European Journal, 10 (18). 4443-4453 doi:10.1002/chem.200400081
Le Guennic, Boris, Kirchner, Barbara, Reiher, Markus (2005) Nitrogen Fixation under Mild Ambient Conditions: Part I—The Initial Dissociation/Association Step at Molybdenum Triamidoamine Complexes. Chemistry - A European Journal, 11 (24). 7448-7460 doi:10.1002/chem.200500935
Reiher, Markus, Hess, Bernd Artur (2002) A Quantum-Chemical Study of Dinitrogen Reduction at Mononuclear Iron–Sulfur Complexes with Hints to the Mechanism of Nitrogenase. Chemistry - A European Journal, 8 (23). 5332-5339 doi:10.1002/1521-3765(20021202)8:23<5332::aid-chem5332>3.0.co;2-i
Reiher, Markus, Salomon, Oliver, Sellmann, Dieter, Hess, Bernd Artur (2001) Dinuclear Diazene Iron and Ruthenium Complexes as Models for Studying Nitrogenase Activity. Chemistry - A European Journal, 7 (23). 5195-5202 doi:10.1002/1521-3765(20011203)7:23<5195::aid-chem5195>3.0.co;2-3
Schenk, Stephan, Kirchner, Barbara, Reiher, Markus (2009) A Stable Six-Coordinate Intermediate in Ammonia-Dinitrogen Exchange at Schrock's Molybdenum Catalyst. Chemistry - A European Journal, 15 (20). 5073-5082 doi:10.1002/chem.200802438
Reiher, Markus, Le Guennic, Boris, Kirchner, Barbara (2005) Theoretical Study of Catalytic Dinitrogen Reduction under Mild Conditions. Inorganic Chemistry, 44 (26) 9640-9642 doi:10.1021/ic0517568
Sellmann, Dieter, Hille, Andreas, Heinemann, Frank W, Moll, Matthias, Rösler, Annette, Sutter, Jörg, Brehm, Georg, Reiher, Markus, Hess, Bernd A, Schneider, Siegfried (2003) Metal thiolate complexes binding molecular nitrogen under mild conditions: [μ-N2{Ru(PiPr3)(N2Me2S2)}2], the first dinuclear example. Inorganica Chimica Acta, 348. 194-198 doi:10.1016/s0020-1693(03)00008-2
Damianos, Konstantina, Frank, Irmgard (2010) Car-Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium Fulminate. Chemistry - A European Journal, 16 (27). 8041-8046 doi:10.1002/chem.200903076
Reiher, Markus, Kirchner, Barbara (2003) A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 107 (20). 4141-4146 doi:10.1021/jp027247y
Schenk, Stephan, Le Guennic, Boris, Kirchner, Barbara, Reiher, Markus (2008) First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand. Inorganic Chemistry, 47 (17) 7934 doi:10.1021/ic8012409
Schenk, Stephan, Le Guennic, Boris, Kirchner, Barbara, Reiher, Markus (2008) First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full HIPTN3N Ligand. Inorganic Chemistry, 47 (9) 3634-3650 doi:10.1021/ic702083p
 
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