Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex-Reference-Cited by-同舟云学术

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

Published:2017-12-20 Issue:1 Volume:14 Page:166-179
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Roemelt Michael¹²,Krewald Vera³^ORCID,Pantazis Dimitrios A.⁴^ORCID

Affiliation:

1. Lehrstuhl für Theoretische Chemie, Ruhr-University Bochum, 44780 Bochum, Germany

2. Max Planck Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

3. Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom

4. Max Planck Institute for Chemical Energy Conversion, Stiftstraße 34-36, 45470 Mülheim an der Ruhr, Germany

Funder

Bundesministerium f?r Bildung und Forschung

University of Bath

Max-Planck-Gesellschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01035

Reference171 articles.

1. Theoretical Models of Exchange Interactions in Dimeric Transition-Metal Complexes

2. Polynuclear manganese grids and clusters—A magnetic perspective

3. Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods

4. A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics

5. Heisenberg Exchange in Dinuclear Manganese Complexes: A Density Functional Theory Study

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