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

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019. Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Zhang, H., Vogiatzis, K. D., Milisavljevic, M., Ling, S., Camp, J. S., Slater, B., Siepmann, J. I., Sholl, D. S., & Snurr, R. Q. Journal of Chemical & Engineering Data, 64(12):5985–5998, December, 2019.

Paper doi abstract bibtex 27 downloads

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.

@article{chung_advances_2019,
	title = {Advances, {Updates}, and {Analytics} for the {Computation}-{Ready}, {Experimental} {Metal}–{Organic} {Framework} {Database}: {CoRE} {MOF} 2019},
	volume = {64},
	issn = {0021-9568, 1520-5134},
	shorttitle = {Advances, {Updates}, and {Analytics} for the {Computation}-{Ready}, {Experimental} {Metal}–{Organic} {Framework} {Database}},
	url = {https://pubs.acs.org/doi/10.1021/acs.jced.9b00835},
	doi = {10.1021/acs.jced.9b00835},
	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.},
	language = {en},
	number = {12},
	urldate = {2021-02-26},
	journal = {Journal of Chemical \& Engineering Data},
	author = {Chung, Yongchul G. and Haldoupis, Emmanuel and Bucior, Benjamin J. and Haranczyk, Maciej and Lee, Seulchan and Zhang, Hongda and Vogiatzis, Konstantinos D. and Milisavljevic, Marija and Ling, Sanliang and Camp, Jeffrey S. and Slater, Ben and Siepmann, J. Ilja and Sholl, David S. and Snurr, Randall Q.},
	month = dec,
	year = {2019},
	pages = {5985--5998},
}

Downloads: 27

{"_id":"7AuJqjaC8KCsw4hed","bibbaseid":"chung-haldoupis-bucior-haranczyk-lee-zhang-vogiatzis-milisavljevic-etal-advancesupdatesandanalyticsforthecomputationreadyexperimentalmetalorganicframeworkdatabasecoremof2019-2019","authorIDs":["2Za5j6bTgWz35nBf4"],"author_short":["Chung, Y. G.","Haldoupis, E.","Bucior, B. J.","Haranczyk, M.","Lee, S.","Zhang, H.","Vogiatzis, K. D.","Milisavljevic, M.","Ling, S.","Camp, J. S.","Slater, B.","Siepmann, J. I.","Sholl, D. S.","Snurr, R. Q."],"bibdata":{"bibtype":"article","type":"article","title":"Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019","volume":"64","issn":"0021-9568, 1520-5134","shorttitle":"Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database","url":"https://pubs.acs.org/doi/10.1021/acs.jced.9b00835","doi":"10.1021/acs.jced.9b00835","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.","language":"en","number":"12","urldate":"2021-02-26","journal":"Journal of Chemical & Engineering Data","author":[{"propositions":[],"lastnames":["Chung"],"firstnames":["Yongchul","G."],"suffixes":[]},{"propositions":[],"lastnames":["Haldoupis"],"firstnames":["Emmanuel"],"suffixes":[]},{"propositions":[],"lastnames":["Bucior"],"firstnames":["Benjamin","J."],"suffixes":[]},{"propositions":[],"lastnames":["Haranczyk"],"firstnames":["Maciej"],"suffixes":[]},{"propositions":[],"lastnames":["Lee"],"firstnames":["Seulchan"],"suffixes":[]},{"propositions":[],"lastnames":["Zhang"],"firstnames":["Hongda"],"suffixes":[]},{"propositions":[],"lastnames":["Vogiatzis"],"firstnames":["Konstantinos","D."],"suffixes":[]},{"propositions":[],"lastnames":["Milisavljevic"],"firstnames":["Marija"],"suffixes":[]},{"propositions":[],"lastnames":["Ling"],"firstnames":["Sanliang"],"suffixes":[]},{"propositions":[],"lastnames":["Camp"],"firstnames":["Jeffrey","S."],"suffixes":[]},{"propositions":[],"lastnames":["Slater"],"firstnames":["Ben"],"suffixes":[]},{"propositions":[],"lastnames":["Siepmann"],"firstnames":["J.","Ilja"],"suffixes":[]},{"propositions":[],"lastnames":["Sholl"],"firstnames":["David","S."],"suffixes":[]},{"propositions":[],"lastnames":["Snurr"],"firstnames":["Randall","Q."],"suffixes":[]}],"month":"December","year":"2019","pages":"5985–5998","bibtex":"@article{chung_advances_2019,\n\ttitle = {Advances, {Updates}, and {Analytics} for the {Computation}-{Ready}, {Experimental} {Metal}–{Organic} {Framework} {Database}: {CoRE} {MOF} 2019},\n\tvolume = {64},\n\tissn = {0021-9568, 1520-5134},\n\tshorttitle = {Advances, {Updates}, and {Analytics} for the {Computation}-{Ready}, {Experimental} {Metal}–{Organic} {Framework} {Database}},\n\turl = {https://pubs.acs.org/doi/10.1021/acs.jced.9b00835},\n\tdoi = {10.1021/acs.jced.9b00835},\n\tabstract = {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.},\n\tlanguage = {en},\n\tnumber = {12},\n\turldate = {2021-02-26},\n\tjournal = {Journal of Chemical \\& Engineering Data},\n\tauthor = {Chung, Yongchul G. and Haldoupis, Emmanuel and Bucior, Benjamin J. and Haranczyk, Maciej and Lee, Seulchan and Zhang, Hongda and Vogiatzis, Konstantinos D. and Milisavljevic, Marija and Ling, Sanliang and Camp, Jeffrey S. and Slater, Ben and Siepmann, J. Ilja and Sholl, David S. and Snurr, Randall Q.},\n\tmonth = dec,\n\tyear = {2019},\n\tpages = {5985--5998},\n}\n\n","author_short":["Chung, Y. G.","Haldoupis, E.","Bucior, B. J.","Haranczyk, M.","Lee, S.","Zhang, H.","Vogiatzis, K. D.","Milisavljevic, M.","Ling, S.","Camp, J. S.","Slater, B.","Siepmann, J. I.","Sholl, D. S.","Snurr, R. Q."],"key":"chung_advances_2019","id":"chung_advances_2019","bibbaseid":"chung-haldoupis-bucior-haranczyk-lee-zhang-vogiatzis-milisavljevic-etal-advancesupdatesandanalyticsforthecomputationreadyexperimentalmetalorganicframeworkdatabasecoremof2019-2019","role":"author","urls":{"Paper":"https://pubs.acs.org/doi/10.1021/acs.jced.9b00835"},"metadata":{"authorlinks":{"chung, y":"https://cmcp-group.github.io/publications/"}},"downloads":27},"bibtype":"article","biburl":"https://api.zotero.org/users/5964215/collections/A3MABJJV/items?key=ib0ZNTkntIH3uZAWg8slgQCO&format=bibtex&limit=100","creationDate":"2021-02-26T05:30:47.337Z","downloads":27,"keywords":[],"search_terms":["advances","updates","analytics","computation","ready","experimental","metal","organic","framework","database","core","mof","2019","chung","haldoupis","bucior","haranczyk","lee","zhang","vogiatzis","milisavljevic","ling","camp","slater","siepmann","sholl","snurr"],"title":"Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019","year":2019,"dataSources":["Ncda73ejvP4nyKtF4","QWcr7gZcHTa982p4D","Wd4XbyCaapw3M5bJr","PXMrQd4QHXJE7YMeJ","2mHjAZmcrjZo9B2ct"]}