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Volumn 41, Issue 17, 2002, Pages 4417-4423

Density functional calculations for modeling the oxidized states of the active site of nickel-iron hydrogenases. 1. Verification of the method with paramagnetic Ni and Co complexes

(5) Stadler, Christian a De Lacey, Antonio L a Hernández, Belén a Fernández, Víctor M a Conesa, Jose C a

a INSTITUTO DE CATÁLISIS Y PETROLEOQUÍMICA (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT; HYDROGENASE; IRON; NICKEL; NICKEL IRON HYDROGENASE; NICKEL-IRON HYDROGENASE; ORGANOMETALLIC COMPOUND; UNCLASSIFIED DRUG;

ACCELERATION; ANISOTROPY; ARTICLE; BINDING SITE; CALCULATION; CATALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DENSITY; ELECTRON SPIN RESONANCE; ELECTRONICS; GEOMETRY; INTERMETHOD COMPARISON; MAGNETISM; OXIDATION; OXIDATION REDUCTION REACTION;

ANISOTROPY; BINDING SITES; CATALYSIS; COBALT; COMPUTER SIMULATION; ELECTRON SPIN RESONANCE SPECTROSCOPY; HYDROGENASE; IRON; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NICKEL; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; SUPPORT, NON-U.S. GOV'T;

EID: 0037178940 PISSN: 00201669 EISSN: None Source Type: Journal
DOI: 10.1021/ic020015t Document Type: Article

Times cited : (26)

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