Targeted classification of metal-organic frameworks in the Cambridge structural database (CSD)

• Published in: Chemical science (Cambridge) Vol. 11; no. 32; pp. 8373 - 8387
• Main Authors: Moghadam, Peyman Z, Li, Aurelia, Liu, Xiao-Wei, Bueno-Perez, Rocio, Wang, Shu-Dong, Wiggin, Seth B, Wood, Peter A, Fairen-Jimenez, David
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 21.08.2020
• Subjects: Algorithms; Chemistry; Chirality; Clusters; Computer simulation; Crystallography; Data centers; Exploration; Functional groups; Hydrogen storage; Metal-organic frameworks; Occupancy; Programming languages; Properties (attributes); Protocol (computers); Quality assessment; Queries; Room temperature; Set theory; Software; Subgroups; Surface chemistry

Large-scale targeted exploration of metal-organic frameworks (MOFs) with characteristics such as specific surface chemistry or metal-cluster family has not been investigated so far. These definitions are particularly important because they can define the way MOFs interact with specific molecules ( e...