Towards biomimetic models of the reduced [FeFe]-hydrogenase that preserve the key structural features of the enzyme active site; A DFT investigation

International Journal of Hydrogen Energy

Volumn 39, Issue 32, 2014, Pages 18565-18573

  Sicolo, Sabrina ^a   Bruschi, Maurizio ^b   Bertini, Luca ^b   Zampella, Giuseppe ^b   Filippi, Giulia ^b   Arrigoni, Federica ^b   De Gioia, Luca ^b   Greco, Claudio ^b  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Biomimetics; Density functional theory; Hydrogenases

Indexed keywords

BIOLOGY; BIOMIMETICS; COMPLEX NETWORKS; COMPLEXATION; CYANIDES; DENSITY FUNCTIONAL THEORY; ENZYMES; HYDROGEN BONDS; IRON; LIGANDS; METAL IONS; MOLECULAR PHYSICS; PORPHYRINS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SUPRAMOLECULAR CHEMISTRY;

BIOLOGICAL CATALYSTS; COORDINATION GEOMETRY; ENZYME ACTIVE SITES; HYDROGENASES; PORPHYRIN DERIVATIVES; PYRAMIDAL COORDINATION; RELATIVE STABILITIES; SUPRAMOLECULAR COMPLEXES;

IRON COMPOUNDS;

EID: 84908230266     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2013.12.165     Document Type: Conference Paper

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