Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound
Author:
Affiliation:
1. Contribution from the Max-Planck-Institut für Bioanorganische Chemie, Stiftstr. 34-36, D-45470 Mülheim an der Ruhr, Germany, and Department of Molecular Biology, TPC 15, The Scripps Research Institute, La Jolla, California 92037
Publisher
American Chemical Society (ACS)
Subject
Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis
Link
https://pubs.acs.org/doi/pdf/10.1021/ja0390202
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3. A model for the spin states of high-potential iron-sulfur [Fe4S4]3+ proteins
4. Insights into properties and energetics of iron–sulfur proteins from simple clusters to nitrogenase
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