Extension of the Universal Force Field for Metal-Organic Frameworks

Damien E. Coupry, Matthew A. Addicoat, Thomas Heine

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)

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. 2014, 26, 6185). Thus, we have extended the parameters to include the fourth and fifth row transition metals, lanthanides, and an additional atom type for sulfur, while the parameters of original UFF and of UFF4MOF are not modified. Employing the new parameters significantly 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.

Original languageEnglish
Pages (from-to)5215-5225
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume12
Issue number10
DOIs
Publication statusPublished - 2016 Oct 11

Bibliographical note

Publisher Copyright:
© 2016 American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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