Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces-Reference-Cited by-同舟云学术

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

Published:2019-02-14 Issue:15 Volume:123 Page:3389-3394
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Zhou Chen¹^ORCID,Gagliardi Laura¹^ORCID,Truhlar Donald G.¹^ORCID

Affiliation:

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

Funder

Division of Chemistry

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b12479

Reference68 articles.

1. Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes

2. Synthesis, stereochemistry, and structure-related properties of .alpha.,.beta.,.gamma.,.delta.-tetraphenylporphinatoiron(II)

3. Nuclear magnetic resonance investigation of magnetic and electronic properties of "intermediate spin" ferrous porphyrin complexes

4. The resonance Raman spectra of intermediate-spin ferrous porphyrin

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