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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...

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Detalles Bibliográficos
Autores principales:	Boyd, Peter G., Moosavi, Seyed Mohamad, Witman, Matthew, Smit, Berend
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

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