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Zampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2005) DFT Investigation of H2Activation by [M(NHPnPr3)(‘S3‘)] (M = Ni, Pd) Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models. Journal Of The American Chemical Society, 127 (38) 13180-13189 doi:10.1021/ja0508424

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Reference TypeJournal (article/letter/editorial)
TitleDFT Investigation of H2Activation by [M(NHPnPr3)(‘S3‘)] (M = Ni, Pd). Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models
JournalJournal Of The American Chemical Society
AuthorsZampella, GiuseppeAuthor
Bruschi, MaurizioAuthor
Fantucci, PiercarloAuthor
De Gioia, LucaAuthor
Year2005 (September)Volume127
Issue38
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/ja0508424Search in ResearchGate
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Mindat Ref. ID1656983Long-form Identifiermindat:1:5:1656983:6
GUID0
Full ReferenceZampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2005) DFT Investigation of H2Activation by [M(NHPnPr3)(‘S3‘)] (M = Ni, Pd) Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models. Journal Of The American Chemical Society, 127 (38) 13180-13189 doi:10.1021/ja0508424
Plain TextZampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2005) DFT Investigation of H2Activation by [M(NHPnPr3)(‘S3‘)] (M = Ni, Pd) Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models. Journal Of The American Chemical Society, 127 (38) 13180-13189 doi:10.1021/ja0508424
In(2005, September) Journal Of The American Chemical Society Vol. 127 (38) American Chemical Society (ACS)

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Zampella, Giuseppe, Fantucci, Piercarlo, Gioia, Luca De (2009) Unveiling How Stereoelectronic Factors Affect Kinetics and Thermodynamics of Protonation Regiochemistry in [FeFe] Hydrogenase Synthetic Models: A DFT Investigation. Journal Of The American Chemical Society, 131 (31) 10909-10917 doi:10.1021/ja902727z
Greco, Claudio, Zampella, Giuseppe, Bertini, Luca, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2007) Insights into the Mechanism of Electrocatalytic Hydrogen Evolution Mediated by Fe2(S2C3H6)(CO)6:  The Simplest Functional Model of the Fe-Hydrogenase Active Site. Inorganic Chemistry, 46 (1) 108-116 doi:10.1021/ic061168+
Zampella, Giuseppe, Fantucci, Piercarlo, Pecoraro, Vincent L., De Gioia, Luca (2005) Reactivity of Peroxo Forms of the Vanadium Haloperoxidase Cofactor. A DFT Investigation. Journal Of The American Chemical Society, 127 (3) 953-960 doi:10.1021/ja046016x
Zampella, Giuseppe, Fantucci, Piercarlo, Pecoraro, Vincent L., De Gioia, Luca (2006) Insight into the Catalytic Mechanism of Vanadium Haloperoxidases. DFT Investigation of Vanadium Cofactor Reactivity. Inorganic Chemistry, 45 (18) 7133-7143 doi:10.1021/ic060555g
Bertini, Luca, Greco, Claudio, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2010) CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study. Organometallics, 29. 2013-2025 doi:10.1021/om900658b
Zampella, Giuseppe, Fantucci, Piercarlo, De Gioia, Luca (2010) DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site. Chemical Communications, 46 (46). 8824pp. doi:10.1039/c0cc02821e
Bruschi, Maurizio, De Gioia, Luca, Zampella, Giuseppe, Reiher, Markus, Fantucci, Piercarlo, Stein, Matthias (2004) A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site. JBIC Journal of Biological Inorganic Chemistry, 9 (7) 873-884 doi:10.1007/s00775-004-0588-2
Tordini, Francesco, Bencini, Alessandro, Bruschi, Maurizio, De Gioia, Luca, Zampella, Giuseppe, Fantucci, Piercarlo (2003) Theoretical Study of Hydration of Cyanamide and Carbodiimide. The Journal of Physical Chemistry A, 107 (8). 1188-1196 doi:10.1021/jp026535r
Bruschi, Maurizio, Greco, Claudio, Fantucci, Piercarlo, Gioia, Luca De (2008) Structural and Electronic Properties of the [FeFe] Hydrogenase H-Cluster in Different Redox and Protonation States. A DFT Investigation. Inorganic Chemistry, 47 (13) 6056-6071 doi:10.1021/ic8006298
Bertini, Luca, Barbieri, Valentina, Fantucci, Piercarlo, Gioia, Luca De, Zampella, Giuseppe (2011) DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin. Dalton Transactions, 40 (30). 7704pp. doi:10.1039/c1dt10103j
Bruschi, Maurizio, Bertini, Luca, Bonačić-Koutecký, Vlasta, De Gioia, Luca, Mitrić, Roland, Zampella, Giuseppe, Fantucci, Piercarlo (2012) Speciation of Copper–Peptide Complexes in Water Solution Using DFTB and DFT Approaches: Case of the [Cu(HGGG)(Py)] Complex. The Journal of Physical Chemistry B, 116 (22). 6250-6260 doi:10.1021/jp210409c
 
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