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- Publisher Website: 10.1021/jp070308d
- Scopus: eid_2-s2.0-34547492825
- PMID: 17474727
- WOS: WOS:000247573600013
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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
Title | Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state |
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Authors | |
Issue Date | 2007 |
Publisher | American 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? |
Abstract | The 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 Identifier | http://hdl.handle.net/10722/168840 |
ISSN | 2023 Impact Factor: 2.7 2023 SCImago Journal Rankings: 0.604 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Hu, H | en_US |
dc.contributor.author | Lu, Z | en_US |
dc.contributor.author | Elstner, M | en_US |
dc.contributor.author | Hermans, J | en_US |
dc.contributor.author | Yang, W | en_US |
dc.date.accessioned | 2012-10-08T03:34:56Z | - |
dc.date.available | 2012-10-08T03:34:56Z | - |
dc.date.issued | 2007 | en_US |
dc.identifier.citation | Journal Of Physical Chemistry A, 2007, v. 111 n. 26, p. 5685-5691 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168840 | - |
dc.description.abstract | The 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.language | eng | en_US |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca | en_US |
dc.relation.ispartof | Journal of Physical Chemistry A | en_US |
dc.subject.mesh | Computer Simulation | en_US |
dc.subject.mesh | Models, Molecular | en_US |
dc.subject.mesh | Molecular Conformation | en_US |
dc.subject.mesh | Oxygen - Chemistry | en_US |
dc.subject.mesh | Water - Chemistry | en_US |
dc.title | Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state | en_US |
dc.type | Conference_Paper | en_US |
dc.identifier.email | Hu, H:haohu@hku.hk | en_US |
dc.identifier.authority | Hu, H=rp00707 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1021/jp070308d | en_US |
dc.identifier.pmid | 17474727 | - |
dc.identifier.scopus | eid_2-s2.0-34547492825 | en_US |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-34547492825&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 111 | en_US |
dc.identifier.issue | 26 | en_US |
dc.identifier.spage | 5685 | en_US |
dc.identifier.epage | 5691 | en_US |
dc.identifier.isi | WOS:000247573600013 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Hu, H=7404097564 | en_US |
dc.identifier.scopusauthorid | Lu, Z=36708080000 | en_US |
dc.identifier.scopusauthorid | Elstner, M=7004554960 | en_US |
dc.identifier.scopusauthorid | Hermans, J=7201896483 | en_US |
dc.identifier.scopusauthorid | Yang, W=7407757509 | en_US |
dc.identifier.issnl | 1089-5639 | - |