Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model To Improve Density Functional Calculations-Reference-Cited by-同舟云学术

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Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model To Improve Density Functional Calculations

Published:2019-11-19 Issue:1 Volume:16 Page:154-163
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Sheng Xianghai¹,Thompson Lee M.¹²^ORCID,Hratchian Hrant P.¹^ORCID

Affiliation:

1. Department of Chemistry and Chemical Biology & Center for Chemical Computation and Theory, University of California, Merced, California 95343, United States

2. Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, United States

Funder

American Chemical Society Petroleum Research Fund

Hellman Foundation

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00387

Reference64 articles.

1. Multifunctional ligands in transition metal catalysis

2. Monodisperse 3d Transition-Metal (Co,Ni,Fe) Nanoparticles and Their Assembly intoNanoparticle Superlattices

3. Transition Metal Speciation in the Cell: Insights from the Chemistry of Metal Ion Receptors

4. Single-Molecule Magnets

5. Controlled/"living" radical polymerization. atom transfer radical polymerization in the presence of transition-metal complexes

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1. Exchange Couplings and Magneto‐Structural Correlations of Trinuclear M^II‐U^IV‐M^II (M^II=Co, Ni, Cu) Complexes;European Journal of Inorganic Chemistry;2024-04-09

2. Electronic Structure and Magneto-Structural Correlations Study of Cu₂UL Trinuclear Schiff Base Complexes: A 3d–5f–3d Case;The Journal of Physical Chemistry A;2023-02-07

3. A computational mechanistic study of CH hydroxylation with mononuclear copper–oxygen complexes;Catalysis Science & Technology;2023

4. Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models;Journal of Chemical Theory and Computation;2022-11-29

5. Cooperative redox and spin activity from three redox congeners of sulfur-bridged iron nitrosyl and nickel dithiolene complexes;Proceedings of the National Academy of Sciences;2022-06-13

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