Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density-Reference-Cited by-同舟云学术

Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density

Published:2024-02-27 Issue:5 Volume:20 Page:2033-2048
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wodyński Artur¹,Lauw Bryan¹,Reimann Marc¹^ORCID,Kaupp Martin¹^ORCID

Affiliation:

1. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie/Quantenchemie, Sekr. C7, Straße des 17. Juni 135, Berlin, D-10623, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c01422

Reference85 articles.

1. First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

2. Quantum Theory: The Challenge of Transition Metal Complexes

3. Computational molecular spectroscopy

4. The role of radial nodes of atomic orbitals for chemical bonding and the periodic table

5. Covalent vs Charge-Shift Nature of the Metal–Metal Bond in Transition Metal Complexes: A Unified Understanding

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