Extension of the universal force field for metal–organic frameworks

Coupry, D.E., Addicoat, M.A. ORCID: 0000-0002-5406-7927 and Heine, T., 2016. Extension of the universal force field for metal–organic frameworks. Journal of Chemical Theory and Computation, 12 (10), pp. 5215-5225. ISSN 1549-9618

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Abstract

We have extended the Universal Force Field for Metal-Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e. the Computation-Ready Experimental(CoRE) database (Chem. Mater. 26, 6185 (2014)). Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides and an additional atom type for Sulphur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters signicantly enlarges the number of structures that may be subjected to a UFF calculation, i.e. more than doubling accessible MOFs of the CoRE structures and thus reaching over 99% of CoRE structure coverage. In turn, 95% of optimized cell parameters are within 10% of their experimental values. We contend these parameters will be most useful for the generation and rapid prototyping of hypothetical MOF structures from SBU databases.

Item Type: Journal article
Publication Title: Journal of Chemical Theory and Computation
Creators: Coupry, D.E., Addicoat, M.A. and Heine, T.
Publisher: American Chemical Society
Date: 31 August 2016
Volume: 12
Number: 10
ISSN: 1549-9618
Identifiers:
NumberType
10.1021/acs.jctc.6b00664DOI
Divisions: Schools > School of Science and Technology
Depositing User: Linda Sullivan
Date Added: 20 Dec 2016 11:41
Last Modified: 10 Oct 2017 07:03
URI: http://irep.ntu.ac.uk/id/eprint/29436

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