Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory

Marchese Robinson, RL orcid.org/0000-0001-7648-8645, Geatches, D, Morris, C et al. (7 more authors) (2019) Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance, and Comparison to Density Functional Theory. Journal of Chemical Information and Modeling, 59 (11). pp. 4778-4792. ISSN 1549-9596

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Copyright, Publisher and Additional Information: © 2019 American Chemical Society. This is an author produced version of a paper published in Journal of Chemical Information and Modeling. Uploaded in accordance with the publisher's self-archiving policy.
Dates:
  • Published: 25 November 2019
  • Accepted: 22 October 2019
  • Published (online): 22 October 2019
Institution: The University of Leeds
Academic Units: The University of Leeds > Faculty of Engineering (Leeds) > School of Chemical & Process Engineering (Leeds)
Depositing User: Symplectic Publications
Date Deposited: 24 Oct 2019 14:06
Last Modified: 09 Dec 2019 11:13
Status: Published
Publisher: American Chemical Society
Identification Number: https://doi.org/10.1021/acs.jcim.9b00601

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Filename: ADDoPT_WP3A_FF_DFT_LE_Comparison_Paper_rev.4.resub.pdf

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