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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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| Publicado no: | J Phys Chem Lett |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Chemical
Society
2016
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5253710/ https://ncbi.nlm.nih.gov/pubmed/28008758 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b02532 |
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