DFT at its best: Metal- versus ligand-centered reduction in nickel hydroporphyrins

Journal of Physical Chemistry B

Volumn 112, Issue 47, 2008, Pages 15158-15173

  Ryeng, Hege ^a   Gonzalez, Emmanuel ^a   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; LIGANDS; NEGATIVE IONS; NICKEL; PROBABILITY DENSITY FUNCTION; REDUCTION; SULFUR COMPOUNDS;

ANION RADICALS; B3LYP FUNCTIONAL; CHLORINS; DFT CALCULATIONS; ELECTROCHEMICAL STUDIES; FUNCTIONALS; MACROCYCLE; ONE WAYS; RELATIVE ENERGIES; SUBSTITUENT EFFECTS;

NICKEL ALLOYS;

EID: 57449116792     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805486b     Document Type: Article

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