Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Chung, Yongchul G.; Haldoupis, Emmanuel; Bucior, Benjamin J.; Harańczyk, Maciej; Lee, Seulchan; Zhang, Hongda; Vogiatzis, Konstantinos D.; Milisavljevic, Marija; Ling, Sanliang; Camp, Jeffrey S.; Slater, Ben; Siepmann, J. Ilja; Sholl, David S.; Snurr, Randall Q.

doi:10.1021/acs.jced.9b00835

articleJournal of Chemical & Engineering DataNov 4, 2019HYBRID OA

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

YGYongchul G. Chung EHEmmanuel Haldoupis BJBenjamin J. Bucior MHMaciej Harańczyk SLSeulchan Lee

Pusan National University · University of Minnesota · +6 more institutions

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Abstract

Over 14 000 porous, three-dimensional metal-organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal-Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search, and derived through semiautomated reconstruction of disordered structures using a topology-based crystal generator. In addition, value is added to the CoRE MOF database through new analyses that can speed up future nanoporous materials discovery activities, including open metal site detection and duplicate searches.…

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853

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FWCI: 24.88
Percentile: 100%
References: 73

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14

Topics & keywords

Topics

Keywords

Nanoporous
Database
Analytics
Core (optical fiber)
Metal-organic framework
Computer science
Computation
Chemistry

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