TY - JOUR
T1 - Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database
T2 - CoRE MOF 2019
AU - Chung, Yongchul G.
AU - Haldoupis, Emmanuel
AU - Bucior, Benjamin J.
AU - Haranczyk, Maciej
AU - Lee, Seulchan
AU - Zhang, Hongda
AU - Vogiatzis, Konstantinos D.
AU - Milisavljevic, Marija
AU - Ling, Sanliang
AU - Camp, Jeffrey S.
AU - Slater, Ben
AU - Siepmann, J. Ilja
AU - Sholl, David S.
AU - Snurr, Randall Q.
PY - 2019/12/12
Y1 - 2019/12/12
N2 - 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. Crystal structures (only for the subset that underwent significant changes during curation), pore analytics, and physical property data are included with the publicly available CoRE MOF 2019 database.
AB - 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. Crystal structures (only for the subset that underwent significant changes during curation), pore analytics, and physical property data are included with the publicly available CoRE MOF 2019 database.
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U2 - 10.1021/acs.jced.9b00835
DO - 10.1021/acs.jced.9b00835
M3 - Article
AN - SCOPUS:85063167547
VL - 64
SP - 5985
EP - 5998
JO - Journal of Chemical & Engineering Data
JF - Journal of Chemical & Engineering Data
SN - 0021-9568
IS - 12
ER -