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dc.contributor.author
Borysov, Stanislav S.
dc.contributor.author
Geilhufe, R. Matthias
dc.contributor.author
Balatsky, Alexander V.
dc.date.accessioned
2018-10-18T08:51:18Z
dc.date.available
2017-06-12T20:02:32Z
dc.date.available
2018-10-18T08:51:18Z
dc.date.issued
2017-02-09
dc.identifier.issn
1932-6203
dc.identifier.other
10.1371/journal.pone.0171501
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/128876
dc.identifier.doi
10.3929/ethz-b-000128876
dc.description.abstract
We present an organic materials database (OMDB) hosting thousands of Kohn-Sham electronic band structures, which is freely accessible online at http://omdb.diracmaterials.org. The OMDB focus lies on electronic structure, density of states and other properties for purely organic and organometallic compounds that are known to date. The electronic band structures are calculated using density functional theory for the crystal structures contained in the Crystallography Open Database. The OMDB web interface allows users to retrieve materials with specified target properties using non-trivial queries about their electronic structure. We illustrate the use of the OMDB and how it can become an organic part of search and prediction of novel functional materials via data mining techniques. As a specific example, we provide data mining results for metals and semiconductors, which are known to be rare in the class of organic materials.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
Public Library of Science
en_US
dc.rights.uri
http://creativecommons.org/licenses/by/4.0/
dc.title
Organic materials database: An open-access online database for data mining
en_US
dc.type
Journal Article
dc.rights.license
Creative Commons Attribution 4.0 International
ethz.journal.title
PLoS ONE
ethz.journal.volume
12
en_US
ethz.journal.issue
2
en_US
ethz.journal.abbreviated
PLoS ONE
ethz.pages.start
e0171501
en_US
ethz.size
14 p.
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.identifier.nebis
010850889
ethz.publication.place
San Francisco, CA, USA
en_US
ethz.publication.status
published
en_US
ethz.date.deposited
2017-06-12T20:03:34Z
ethz.source
ECIT
ethz.identifier.importid
imp5936554a2b8b850228
ethz.ecitpid
pub:191805
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2017-07-20T16:03:32Z
ethz.rosetta.lastUpdated
2018-10-18T08:51:23Z
ethz.rosetta.versionExported
true
ethz.COinS
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