Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids-Reference-Cited by-同舟云学术

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids

Published:2021-01-05 Issue:2 Volume:17 Page:848-859
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Horbatenko Yevhen¹,Sadiq Saima¹,Lee Seunghoon²,Filatov Michael¹^ORCID,Choi Cheol Ho¹^ORCID

Affiliation:

1. Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea

2. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States

Funder

Samsung Science and Technology 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.0c01074

Reference85 articles.

1. Borden, W. T. The Foundations of Physical Organic Chemistry: Fifty Years of the James Flack Norris Award; Strom, E. T.; Mainz, V. V., Eds. 2005; Vol. 1209, Chapter 11, pp 470–473.

2. Diradicals

3. Variational fractional-spin density-functional theory for diradicals

4. Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation

5. Organic Diradicals and Polyradicals: From Spin Coupling to Magnetism?

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