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The Newcastle University research output collection, currently available on ePrints, will shortly be moving to a new open repository platform, Figshare. To prepare for the data migration we have paused adding new content to ePrints, and will resume once the new repository is launched. During this time you will continue to have access to ePrints (but no new content will appear). We will share updates here when available.

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

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

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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

URL: https://doi.org/10.1021/acs.jctc.1c00135

DOI: 10.1021/acs.jctc.1c00135


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