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Identifying misbonded atoms in the 2019 CoRE metal–organic framework database

Databases of experimentally-derived metal–organic framework (MOF) crystal structures are useful for large-scale computational screening to identify which MOFs are best-suited for particular applications. However, these crystal structures must be cleaned to identify and/or correct various artifacts....

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Detalles Bibliográficos
Autores principales:	Chen, Taoyi, Manz, Thomas A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2020
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9055497/ https://www.ncbi.nlm.nih.gov/pubmed/35515793 http://dx.doi.org/10.1039/d0ra02498h

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