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Article: Combined first-principles calculation and neural-network correction approach for heat of formation

TitleCombined first-principles calculation and neural-network correction approach for heat of formation
Authors
KeywordsPhysics chemistry
Issue Date2003
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 2003, v. 119 n. 22, p. 11501-11507 How to Cite?
AbstractA promising new approach to improve the results of first-principles quantum mechanical calculations and to calibrate their uncertainties is presented. The approach is highly efficient compared to much more sophisticated first-principles methods of similar accuracy, and more importantly, is expected to be applied to much larger systems.
Persistent Identifierhttp://hdl.handle.net/10722/42048
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorHu, LHen_HK
dc.contributor.authorWang, XJen_HK
dc.contributor.authorWong, LHen_HK
dc.contributor.authorChen, GHen_HK
dc.date.accessioned2007-01-08T02:27:43Z-
dc.date.available2007-01-08T02:27:43Z-
dc.date.issued2003en_HK
dc.identifier.citationJournal Of Chemical Physics, 2003, v. 119 n. 22, p. 11501-11507en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42048-
dc.description.abstractA promising new approach to improve the results of first-principles quantum mechanical calculations and to calibrate their uncertainties is presented. The approach is highly efficient compared to much more sophisticated first-principles methods of similar accuracy, and more importantly, is expected to be applied to much larger systems.en_HK
dc.format.extent113319 bytes-
dc.format.extent5009 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypetext/plain-
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.rightsJournal of Chemical Physics. Copyright © American Institute of Physics.en_HK
dc.subjectPhysics chemistryen_HK
dc.titleCombined first-principles calculation and neural-network correction approach for heat of formationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=119&issue=22&spage=11501&epage=11507&date=2003&atitle=Combined+first-principles+calculation+and+neural-network+correction+approach+for+heat+of+formationen_HK
dc.identifier.emailChen, GH:ghc@yangtze.hku.hken_HK
dc.identifier.authorityChen, GH=rp00671en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.1630951en_HK
dc.identifier.scopuseid_2-s2.0-0345790285en_HK
dc.identifier.hkuros92514-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0345790285&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume119en_HK
dc.identifier.issue22en_HK
dc.identifier.spage11501en_HK
dc.identifier.epage11507en_HK
dc.identifier.isiWOS:000186755900001-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridHu, LH=7401557295en_HK
dc.identifier.scopusauthoridWang, XJ=10341267000en_HK
dc.identifier.scopusauthoridWong, LH=7402092204en_HK
dc.identifier.scopusauthoridChen, GH=35253368600en_HK

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