The DOI matches its Crossref record; 54 of the 54 references it cites were found in a registry or an index.
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
Open accessAbstract
In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials' properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges.
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Fanourgakis, G. S., Gkagkas, K., Tylianakis, E., & Froudakis, G. E. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.9b11084 · Cited by 180
Probing Structural Defects in MOFs Using Water Stability
Jamdade, S., Yu, Z., Boulfelfel, S. E., Cai, X., Thyagarajan, R., Fang, H., & Sholl, D. S. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.3c07497 · Cited by 34
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Metadata
- Authors
- Boyd, P. G., Moosavi, S. M., Witman, M., & Smit, B.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-01-03
- Volume
- 8
- Issue
- 2
- Pages
- 357-363
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2561383859
- Cited by
- 304
- References
- 54
- FWCI
- 6.31
- Type
- journal article
- Language
- en
- Open access
- hybrid
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