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

被引：536

作者：

Chung, Yongchul G. ^{[1
]}

Haldoupis, Emmanuel ^{[2
,3
]}

Bucior, Benjamin J. ^{[4
]}

Haranczyk, Maciej ^{[5
]}

Lee, Seulchan ^{[1
]}

Zhang, Hongda ^{[4
]}

Vogiatzis, Konstantinos D. ^{[2
,3
,6
]}

Milisavljevic, Marija ^{[7
]}

Ling, Sanliang ^{[8
,9
]}

Camp, Jeffrey S. ^{[7
]}

Slater, Ben ^{[9
]}

Siepmann, J. Ilja ^{[2
,3
,10
]}

Sholl, David S. ^{[7
]}

Snurr, Randall Q. ^{[4
]}

机构：

[1] Pusan Natl Univ, Sch Chem & Biomol Engn, Busan 46241, South Korea

[2] Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA

[4] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA

[5] IMDEA Mat Inst, C Eric Kandel 2, Madrid 28906, Spain

[6] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA

[7] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA

[8] Univ Nottingham, Fac Engn, Adv Mat Res Grp, Univ Pk, Nottingham NG7 2RD, England

[9] UCL, Dept Chem, 20 Gordon St, London WC1H OAJ, England

[10] Univ Minnesota, Dept Chem Engn & Mat Sci, 421 Washington Ave SE, Minneapolis, MN 55455 USA

来源：

JOURNAL OF CHEMICAL AND ENGINEERING DATA | 2019年 / 64卷 / 12期

基金：

新加坡国家研究基金会; 美国国家科学基金会; 英国工程与自然科学研究理事会;

关键词：

CAMBRIDGE STRUCTURAL DATABASE; CRYSTAL-STRUCTURES; GAS-STORAGE; NETS; CHEMISTRY; CAPTURE; LIGANDS; TILINGS;

D O I：

10.1021/acs.jced.9b00835

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

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.

引用

页码：5985 / 5998

页数：14

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