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

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...

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Published in	Journal of chemical and engineering data Vol. 64; no. 12; pp. 5985 - 5998
Main Authors	Chung, Yongchul G, Haldoupis, Emmanuel, Bucior, Benjamin J, Haranczyk, 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
Format	Journal Article
Language	English
Published	United States American Chemical Society 12.12.2019
Subjects	Chemistry ENGINEERING INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Thermodynamics
Online Access	Get full text
ISSN	0021-9568 1520-5134
DOI	10.1021/acs.jced.9b00835

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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. 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.
AbstractList	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.
Author	Snurr, Randall Q Siepmann, J. Ilja Milisavljevic, Marija Bucior, Benjamin J Slater, Ben Haldoupis, Emmanuel Ling, Sanliang Chung, Yongchul G Lee, Seulchan Vogiatzis, Konstantinos D Camp, Jeffrey S Sholl, David S Haranczyk, Maciej Zhang, Hongda
AuthorAffiliation	School of Chemical and Biomolecular Engineering Department of Chemistry School of Chemical & Biomolecular Engineering Department of Chemical and Biological Engineering Advanced Materials Research Group, Faculty of Engineering University of Minnesota Department of Chemistry and Chemical Theory Center Pusan National University IMDEA Materials Institute Department of Chemical Engineering and Materials Science
AuthorAffiliation_xml	– name: Department of Chemistry – name: IMDEA Materials Institute – name: School of Chemical & Biomolecular Engineering – name: Advanced Materials Research Group, Faculty of Engineering – name: Pusan National University – name: Department of Chemistry and Chemical Theory Center – name: Department of Chemical Engineering and Materials Science – name: School of Chemical and Biomolecular Engineering – name: Department of Chemical and Biological Engineering – name: University of Minnesota
Author_xml	– sequence: 1 givenname: Yongchul G orcidid: 0000-0002-7756-0589 surname: Chung fullname: Chung, Yongchul G email: drygchung@gmail.com organization: Pusan National University – sequence: 2 givenname: Emmanuel surname: Haldoupis fullname: Haldoupis, Emmanuel organization: Department of Chemistry and Chemical Theory Center – sequence: 3 givenname: Benjamin J surname: Bucior fullname: Bucior, Benjamin J organization: Department of Chemical and Biological Engineering – sequence: 4 givenname: Maciej surname: Haranczyk fullname: Haranczyk, Maciej organization: IMDEA Materials Institute – sequence: 5 givenname: Seulchan surname: Lee fullname: Lee, Seulchan organization: Pusan National University – sequence: 6 givenname: Hongda orcidid: 0000-0001-9133-1224 surname: Zhang fullname: Zhang, Hongda organization: Department of Chemical and Biological Engineering – sequence: 7 givenname: Konstantinos D orcidid: 0000-0002-7439-3850 surname: Vogiatzis fullname: Vogiatzis, Konstantinos D organization: Department of Chemistry – sequence: 8 givenname: Marija surname: Milisavljevic fullname: Milisavljevic, Marija organization: School of Chemical & Biomolecular Engineering – sequence: 9 givenname: Sanliang orcidid: 0000-0003-1574-7476 surname: Ling fullname: Ling, Sanliang organization: Department of Chemistry – sequence: 10 givenname: Jeffrey S surname: Camp fullname: Camp, Jeffrey S organization: School of Chemical & Biomolecular Engineering – sequence: 11 givenname: Ben surname: Slater fullname: Slater, Ben organization: Department of Chemistry – sequence: 12 givenname: J. Ilja orcidid: 0000-0003-2534-4507 surname: Siepmann fullname: Siepmann, J. Ilja email: siepmann@umn.edu organization: University of Minnesota – sequence: 13 givenname: David S orcidid: 0000-0002-2771-9168 surname: Sholl fullname: Sholl, David S email: david.sholl@chbe.gatech.edu organization: School of Chemical & Biomolecular Engineering – sequence: 14 givenname: Randall Q orcidid: 0000-0003-2925-9246 surname: Snurr fullname: Snurr, Randall Q email: snurr@northwestern.edu organization: Department of Chemical and Biological Engineering
BackLink	https://www.osti.gov/biblio/1593203$$D View this record in Osti.gov
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Snippet	Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready,... Over 14 000 porous, three-dimensional metal-organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready,...
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StartPage	5985
SubjectTerms	Chemistry ENGINEERING INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Thermodynamics
Title	Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019
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