Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals-Reference-Cited by-同舟云学术

Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals

Published:2024-02-21 Issue:12 Volume:128 Page:2457-2471
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ju Cheng-Wei¹²^ORCID,Shen Yili³⁴,French Ethan J.¹⁵⁶^ORCID,Yi Jun¹⁷,Bi Hongshan¹,Tian Aaron³⁵,Lin Zhou¹^ORCID

Affiliation:

1. Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, United States

2. Pritzker School of Molecular Engineering, The University of Chicago, Chicago, Illinois 60637, United States

3. Manning College of Information and Computer Sciences, University of Massachusetts, Amherst, Massachusetts 01003, United States

4. Department of Computer Science and Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States

5. Department of Mathematics and Statistics, University of Massachusetts, Amherst, Massachusetts 01003, United States

6. Athinoula A. Martinos Center for Biomedical Imaging, Department of Radiology, Massachusetts General Hospital and Harvard Medical School, Charlestown, Massachusetts 02129, United States

7. Department of Chemistry, Wake Forest University, Winston-Salem, North Carolina 27109, United States

Funder

University of Massachusetts Amherst

National Science Foundation

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c07437

Reference219 articles.

1. Switching radical stability by pH-induced orbital conversion

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3. Radically more stable

4. High stability and luminescence efficiency in donor–acceptor neutral radicals not following the Aufbau principle

5. NIR Emission and Acid-Induced Intramolecular Electron Transfer Derived from a SOMO–HOMO Converted Non-Aufbau Electronic Structure

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