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Article: Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

TitleAb initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Authors
Issue Date2014
PublisherAmerican Association for the Advancement of Science. The Journal's web site is located at http://sciencemag.org
Citation
Science, 2014, v. 345 n. 6197, p. 640-643 How to Cite?
AbstractComputation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.
Persistent Identifierhttp://hdl.handle.net/10722/231087
ISSN
2015 Impact Factor: 34.661
2015 SCImago Journal Rankings: 13.217

 

DC FieldValueLanguage
dc.contributor.authorYang, J-
dc.contributor.authorHu, W-
dc.contributor.authorUsvyat, D-
dc.contributor.authorMatthews, D-
dc.contributor.authorSchütz, M-
dc.contributor.authorChan, GKL-
dc.date.accessioned2016-09-02T06:26:58Z-
dc.date.available2016-09-02T06:26:58Z-
dc.date.issued2014-
dc.identifier.citationScience, 2014, v. 345 n. 6197, p. 640-643-
dc.identifier.issn0036-8075-
dc.identifier.urihttp://hdl.handle.net/10722/231087-
dc.description.abstractComputation of lattice energies to an accuracy sufficient to distinguish polymorphs is a fundamental bottleneck in crystal structure prediction. For the lattice energy of the prototypical benzene crystal, we combined the quantum chemical advances of the last decade to attain sub-kilojoule per mole accuracy, an order-of-magnitude improvement in certainty over prior calculations that necessitates revision of the experimental extrapolation to 0 kelvin. Our computations reveal the nature of binding by improving on previously inaccessible or inaccurate multibody and many-electron contributions and provide revised estimates of the effects of temperature, vibrations, and relaxation. Our demonstration raises prospects for definitive first-principles resolution of competing polymorphs in molecular crystal structure prediction.-
dc.languageeng-
dc.publisherAmerican Association for the Advancement of Science. The Journal's web site is located at http://sciencemag.org-
dc.relation.ispartofScience-
dc.rightsScience. Copyright © American Association for the Advancement of Science.-
dc.rightsThis is the author’s version of the work. It is posted here by permission of the AAAS for personal use, not for redistribution. The definitive version was published in [Science Journal Title] on [Volume number and date], DOI: [insert DOI number].-
dc.titleAb initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy-
dc.typeArticle-
dc.identifier.emailYang, J: junyang4711@gmail.com-
dc.identifier.authorityYang, J=rp02186-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1126/science.1254419-
dc.identifier.scopuseid_2-s2.0-84905922124-
dc.identifier.volume345-
dc.identifier.issue6197-
dc.identifier.spage640-
dc.identifier.epage643-
dc.publisher.placeUnited States-

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