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Conference Paper: Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state

TitleSimulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state
Authors
Issue Date2007
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2007, v. 111 n. 26, p. 5685-5691 How to Cite?
AbstractThe recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indispensable molecule in biological systems, we report here the simulation results of water in sizes ranging from molecular clusters to the liquid state. The latter simulation was achieved through the use of the linear scaling divide-and-conquer approach. The results of liquid water simulation indicate that the SCCDFTB method can describe the structural and energetics of liquid water in qualitative agreement with experiments, and the results for water clusters suggest potential future improvements of the SCCDFTB method. © 2007 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/168840
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorHu, Hen_US
dc.contributor.authorLu, Zen_US
dc.contributor.authorElstner, Men_US
dc.contributor.authorHermans, Jen_US
dc.contributor.authorYang, Wen_US
dc.date.accessioned2012-10-08T03:34:56Z-
dc.date.available2012-10-08T03:34:56Z-
dc.date.issued2007en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2007, v. 111 n. 26, p. 5685-5691en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/168840-
dc.description.abstractThe recently developed self-consistent-charge density functional tight binding (SCCDFTB) method provides an accurate and inexpensive quantum mechanical solution to many molecular systems of interests. To examine the performance of the SCCDFTB method on (liquid) water, the most fundamental yet indispensable molecule in biological systems, we report here the simulation results of water in sizes ranging from molecular clusters to the liquid state. The latter simulation was achieved through the use of the linear scaling divide-and-conquer approach. The results of liquid water simulation indicate that the SCCDFTB method can describe the structural and energetics of liquid water in qualitative agreement with experiments, and the results for water clusters suggest potential future improvements of the SCCDFTB method. © 2007 American Chemical Society.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.subject.meshComputer Simulationen_US
dc.subject.meshModels, Molecularen_US
dc.subject.meshMolecular Conformationen_US
dc.subject.meshOxygen - Chemistryen_US
dc.subject.meshWater - Chemistryen_US
dc.titleSimulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid stateen_US
dc.typeConference_Paperen_US
dc.identifier.emailHu, H:haohu@hku.hken_US
dc.identifier.authorityHu, H=rp00707en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp070308den_US
dc.identifier.pmid17474727-
dc.identifier.scopuseid_2-s2.0-34547492825en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34547492825&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume111en_US
dc.identifier.issue26en_US
dc.identifier.spage5685en_US
dc.identifier.epage5691en_US
dc.identifier.isiWOS:000247573600013-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridHu, H=7404097564en_US
dc.identifier.scopusauthoridLu, Z=36708080000en_US
dc.identifier.scopusauthoridElstner, M=7004554960en_US
dc.identifier.scopusauthoridHermans, J=7201896483en_US
dc.identifier.scopusauthoridYang, W=7407757509en_US

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