In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo-Reference-Cited by-同舟云学术

In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo

Published:2021 Issue:3 Volume:12 Page:1068-1079
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Weber John L.¹²³⁴^ORCID,Churchill Emily M.¹²³⁴,Jockusch Steffen¹²³⁴^ORCID,Arthur Evan J.⁵³⁴,Pun Andrew B.¹²³⁴^ORCID,Zhang Shiwei⁶⁷³⁴⁸,Friesner Richard A.¹²³⁴,Campos Luis M.¹²³⁴,Reichman David R.¹²³⁴,Shee James¹²³⁴^ORCID

Affiliation:

1. Department of Chemistry

2. Columbia University

3. New York

4. USA

5. Schrodinger Inc

6. Center for Computational Quantum Physics

7. Flatiron Institute

8. Department of Physics

Abstract

Electronic structure theories such as AFQMC can accurately predict the low-lying excited state energetics of organic chromophores involved in triplet–triplet annihilation upconversion. A novel class of benzothiadiazole annihilators is discovered.

Funder

Division of Chemistry

National Science Foundation

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC03381B

Reference96 articles.

1. Photoredox catalysis using infrared light via triplet fusion upconversion