DFT Investigation of Models Related to the Active Siteof Hydrogenases

Bioinspired Catalysis: Metal-Sulfur Complexes

Volumn 9783527333080, Issue , 2014, Pages 137-160

  Greco, Claudio ^a   De Gioia, Luca ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Catalytic mechanism; Frontier molecular orbitals; H cluster; Reaction pathway; Redox state; Synthetic complexes

Indexed keywords

BIOMIMETICS; COMPUTATION THEORY; DESIGN FOR TESTABILITY; ECONOMIC AND SOCIAL EFFECTS; MOLECULAR ORBITALS; QUANTUM THEORY;

CATALYTIC MECHANISMS; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL-THEORY; FRONTIER MOLECULAR ORBITALS; H-CLUSTER; HYDROGENASES; QUANTUM CHEMICAL STUDIES; REACTION PATHWAYS; REDOX STATE; SYNTHETIC COMPLEX;

DENSITY FUNCTIONAL THEORY;

EID: 84926482876     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527664160.ch6     Document Type: Chapter

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