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Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lookup NU author(s): Josh HortonORCiD, Professor Thomas Penfold, Dr Daniel ColeORCiD



This is the authors' accepted manuscript of an article that has been published in its final definitive form by American Chemical Society, 2021.

For re-use rights please refer to the publisher's terms and conditions.

Publication metadata

Author(s): Yang L, Horton JT, Payne MC, Penfold TJ, Cole DJ

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Theory and Computation

Year: 2021

Volume: 17

Issue: 8

Pages: 5021–5033

Online publication date: 15/07/2021

Acceptance date: 06/07/2021

Date deposited: 13/07/2021

ISSN (print): 1549-9618

ISSN (electronic): 1549-9626

Publisher: American Chemical Society


DOI: 10.1021/acs.jctc.1c00135


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