Multireference Ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases

Journal of Physical Chemistry B

Volumn 114, Issue 22, 2010, Pages 7692-7702

  Vancoillie, Steven ^a   Chalupský, Jakub ^b   Ryde, Ulf ^c   Solomon, Edward I ^d   Pierloot, Kristine ^a   Neese, Frank ^e   Rulísĩek, Lubomír ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b UNIVERSITY OF LEUVEN   (Belgium)

^c UNIVERSITY OF BONN   (Germany)

^d STANFORD UNIVERSITY   (United States)

^e LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; MAGNETIC PROPERTIES; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; TENSORS;

AB INITIO CALCULATIONS; ANTIFERRO-MAGNETICALLY COUPLED; COPPER CLUSTER; COPPER IONS; COUPLED SYSTEMS; EPR SPECTROSCOPY; EXPERIMENTAL VALUES; G TENSORS; INDISPENSABLE TOOLS; METAL SITES; MULTI REFERENCE; MULTICOPPER OXIDASE; MULTIREFERENCE METHODS; QUANTITATIVE PREDICTION; QUANTUM CHEMICAL PACKAGE; QUANTUM CHEMICAL STUDIES; QUANTUM-CHEMICAL METHODS; REACTION CYCLES; SMALL ENERGY; STANDARD TOOLS; TARGET SYSTEMS; THEORETICAL CALCULATIONS; ZERO-FIELD SPLITTINGS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

EID: 77953154132     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp103098r     Document Type: Article

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