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Efficient Generation of Large Collections of Metal–Organic Framework Structures Containing Well-Defined Point Defects
[Image: see text] High-throughput molecular simulations of metal–organic frameworks (MOFs) are a useful complement to experiments to identify candidates for chemical separation and storage. All previous efforts of this kind have used simulations in which MOFs are approximated as defect-free. We intr...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10388356/ https://www.ncbi.nlm.nih.gov/pubmed/37462949 http://dx.doi.org/10.1021/acs.jpclett.3c01524 |