Introduction of a new theory for the calculation of magnetic coupling based on spin-flip constricted variational density functional theory. Application to trinuclear copper complexes which model the native intermediate in multicopper oxidases

Journal of Chemical Theory and Computation

Volumn 7, Issue 6, 2011, Pages 1858-1866

  Zhekova, Hristina ^a   Seth, Michel ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79959225127     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200141v     Document Type: Article

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