Compound i in horseradish peroxidase enzyme: magnetic state assessment by quadratric configuration interaction calculations

International Journal of Quantum Chemistry

Volumn 110, Issue 2, 2010, Pages 352-357

  Zazza, Costantino ^a   Sanna, Nico ^a   Tatoli, Simone ^a,b   Aschi, Massimiliano ^c   Palma, Amedeo ^d  

^a CASPUR   (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c UNIVERSITY OF L'AQUILA   (Italy)

^d CNR   (Italy)

Author keywords

Compound i; Configuration interaction; DFT; Horseradish peroxidase enzyme

Indexed keywords

CATALYTIC CYCLES; COMPOUND I; CONFIGURATION INTERACTIONS; CONFIGURATION-INTERACTION CALCULATIONS; ELECTRONIC EXCITATION; HORSERADISH PEROXIDASE ENZYMES; MAGNETIC STATE; REACTION MECHANISM; SPIN MULTIPLICITY;

COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; ENZYMES; PROBABILITY DENSITY FUNCTION;

COMPLEXATION;

EID: 75749113751     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22267     Document Type: Conference Paper

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