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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.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Lookup NU author(s): Josh HortonORCiD, 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, 2019.

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

Publication metadata

Author(s): Horton J, Allen AEA, Dodda LS, Cole DJ

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Information and Modeling

Year: 2019

Volume: 59

Issue: 4

Pages: 1366-1381

Print publication date: 22/04/2019

Online publication date: 11/02/2019

Acceptance date: 11/02/2019

Date deposited: 12/02/2019

ISSN (print): 1549-9596

ISSN (electronic): 1549-960X

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jcim.8b00767

DOI: 10.1021/acs.jcim.8b00767

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Funding

Funder referenceFunder name
EP/L015552/1
EP/R010153/1EPSRC

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