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

Title
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
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 7, Issue 6, Pages 1858-1866
Publisher
American Chemical Society (ACS)
Online
2011-05-06
DOI
10.1021/ct200141v

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