Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

Published:2019-04-17 Issue:18 Volume:123 Page:11899-11907
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Presti Davide¹^ORCID,Stoneburner Samuel J.¹^ORCID,Truhlar Donald G.¹^ORCID,Gagliardi Laura¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States

Funder

Division of Chemistry

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.9b00222

Reference61 articles.

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2. Origins of metal ions in biology

3. Synthetic analogues of the active sites of iron-sulfur proteins. XIII. Further electronic structural relationships between the analogues [Fe2S2(SR)4]2- and the active sites of oxidized 2Fe-2S* proteins