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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.

Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields

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

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This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).

Publication metadata

Author(s): Behara PK, Jang H, Horton JT, Gokey T, Dotson DL, Boothroyd S, Bayly CI, Cole DJ, Wang L-P, Mobley DL

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry B

Year: 2024

Volume: 128

Issue: 32

Pages: 7888–7902

Online publication date: 01/08/2024

Acceptance date: 15/07/2024

Date deposited: 05/08/2024

ISSN (print): 1520-6106

ISSN (electronic): 1520-5207

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jpcb.4c03167

DOI: 10.1021/acs.jpcb.4c03167

ePrints DOI: 10.57711/5h6c-7n86

Data Access Statement: The scripts to download the structure data from QCArchive and the downloaded energy and dipole data are available at https:// github.com/MobleyLab/qm-theory-benchmark/tree/master.

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Funding

Funder referenceFunder name
ACS PRF 58158-DNI6
National Institute of General Medical Sciences Grant R01GM132386
National Institutes of Health (R35GM148236 and R01GM132386)
UKRI Future Leaders Fellowship (Grant MR/T019654/1)

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