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Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
[Image: see text] 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 therm...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2016
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5253710/ https://www.ncbi.nlm.nih.gov/pubmed/28008758 http://dx.doi.org/10.1021/acs.jpclett.6b02532 |