Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.
Identifieur interne : 000C96 ( PubMed/Checkpoint ); précédent : 000C95; suivant : 000C97Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.
Auteurs : Mojtaba Alipour [Iran]Source :
- Journal of molecular graphics & modelling [ 1873-4243 ] ; 2017.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Water.
- chemistry : Nanoparticles.
- Models, Molecular, Molecular Conformation, Quantum Theory, Thermodynamics.
Abstract
Currently, development of density functional theory approximations and their benchmarking for accurately modeling different types of molecular interactions become a very active field of research. In this report, performance of the dispersion (D3) and nonlocal (NL) corrected density functionals has been compared with generalized energy-based fragmentation approach at the complete basis set limit for predicting the relative energies of 10 low-energy isomers of water nanoclusters (H2O)20 as an illustrative example of hydrogen bonded systems. Considering a variety of exchange-correlation density functionals in combination with D3 and NL corrections we find that the D3 based approximations outperform the functionals incorporating NL correction. It is also shown that the LC-ωPBE-D3 and rPW86PBE-NL functionals have the best trend from the viewpoint of the order of stabilities in water nanoclusters under study.
DOI: 10.1016/j.jmgm.2017.05.006
PubMed: 28570983
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
pubmed:28570983Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.</title><author><name sortKey="Alipour, Mojtaba" sort="Alipour, Mojtaba" uniqKey="Alipour M" first="Mojtaba" last="Alipour">Mojtaba Alipour</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran. Electronic address: malipour@shirazu.ac.ir.</nlm:affiliation><country xml:lang="fr">Iran</country><wicri:regionArea>Department of Chemistry, College of Sciences, Shiraz University, Shiraz</wicri:regionArea><wicri:noRegion>Shiraz</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2017">2017</date><idno type="RBID">pubmed:28570983</idno><idno type="pmid">28570983</idno><idno type="doi">10.1016/j.jmgm.2017.05.006</idno><idno type="wicri:Area/PubMed/Corpus">000C75</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000C75</idno><idno type="wicri:Area/PubMed/Curation">000C75</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000C75</idno><idno type="wicri:Area/PubMed/Checkpoint">000C96</idno><idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">000C96</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.</title><author><name sortKey="Alipour, Mojtaba" sort="Alipour, Mojtaba" uniqKey="Alipour M" first="Mojtaba" last="Alipour">Mojtaba Alipour</name><affiliation wicri:level="1"><nlm:affiliation>Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran. Electronic address: malipour@shirazu.ac.ir.</nlm:affiliation><country xml:lang="fr">Iran</country><wicri:regionArea>Department of Chemistry, College of Sciences, Shiraz University, Shiraz</wicri:regionArea><wicri:noRegion>Shiraz</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of molecular graphics & modelling</title><idno type="eISSN">1873-4243</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Models, Molecular</term><term>Molecular Conformation</term><term>Nanoparticles (chemistry)</term><term>Quantum Theory</term><term>Thermodynamics</term><term>Water (chemistry)</term></keywords><keywords scheme="KwdFr" xml:lang="fr"><term>Conformation moléculaire</term><term>Eau ()</term><term>Modèles moléculaires</term><term>Nanoparticules ()</term><term>Thermodynamique</term><term>Théorie quantique</term></keywords><keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Water</term></keywords><keywords scheme="MESH" qualifier="chemistry" xml:lang="en"><term>Nanoparticles</term></keywords><keywords scheme="MESH" xml:lang="en"><term>Models, Molecular</term><term>Molecular Conformation</term><term>Quantum Theory</term><term>Thermodynamics</term></keywords><keywords scheme="MESH" xml:lang="fr"><term>Conformation moléculaire</term><term>Eau</term><term>Modèles moléculaires</term><term>Nanoparticules</term><term>Thermodynamique</term><term>Théorie quantique</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Currently, development of density functional theory approximations and their benchmarking for accurately modeling different types of molecular interactions become a very active field of research. In this report, performance of the dispersion (D3) and nonlocal (NL) corrected density functionals has been compared with generalized energy-based fragmentation approach at the complete basis set limit for predicting the relative energies of 10 low-energy isomers of water nanoclusters (H<sub>2</sub>O)<sub>20</sub> as an illustrative example of hydrogen bonded systems. Considering a variety of exchange-correlation density functionals in combination with D3 and NL corrections we find that the D3 based approximations outperform the functionals incorporating NL correction. It is also shown that the LC-ωPBE-D3 and rPW86PBE-NL functionals have the best trend from the viewpoint of the order of stabilities in water nanoclusters under study.</div></front></TEI><pubmed><MedlineCitation Status="MEDLINE" Owner="NLM"><PMID Version="1">28570983</PMID><DateCompleted><Year>2018</Year><Month>04</Month><Day>26</Day></DateCompleted><DateRevised><Year>2018</Year><Month>11</Month><Day>05</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1873-4243</ISSN><JournalIssue CitedMedium="Internet"><Volume>75</Volume><PubDate><Year>2017</Year><Month>08</Month></PubDate></JournalIssue><Title>Journal of molecular graphics & modelling</Title><ISOAbbreviation>J. Mol. Graph. Model.</ISOAbbreviation></Journal><ArticleTitle>Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.</ArticleTitle><Pagination><MedlinePgn>132-136</MedlinePgn></Pagination><ELocationID EIdType="pii" ValidYN="Y">S1093-3263(17)30282-6</ELocationID><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.jmgm.2017.05.006</ELocationID><Abstract><AbstractText>Currently, development of density functional theory approximations and their benchmarking for accurately modeling different types of molecular interactions become a very active field of research. In this report, performance of the dispersion (D3) and nonlocal (NL) corrected density functionals has been compared with generalized energy-based fragmentation approach at the complete basis set limit for predicting the relative energies of 10 low-energy isomers of water nanoclusters (H<sub>2</sub>O)<sub>20</sub> as an illustrative example of hydrogen bonded systems. Considering a variety of exchange-correlation density functionals in combination with D3 and NL corrections we find that the D3 based approximations outperform the functionals incorporating NL correction. It is also shown that the LC-ωPBE-D3 and rPW86PBE-NL functionals have the best trend from the viewpoint of the order of stabilities in water nanoclusters under study.</AbstractText><CopyrightInformation>Copyright © 2017 Elsevier Inc. All rights reserved.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Alipour</LastName><ForeName>Mojtaba</ForeName><Initials>M</Initials><AffiliationInfo><Affiliation>Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran. Electronic address: malipour@shirazu.ac.ir.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2017</Year><Month>05</Month><Day>15</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Mol Graph Model</MedlineTA><NlmUniqueID>9716237</NlmUniqueID><ISSNLinking>1093-3263</ISSNLinking></MedlineJournalInfo><ChemicalList><Chemical><RegistryNumber>059QF0KO0R</RegistryNumber><NameOfSubstance UI="D014867">Water</NameOfSubstance></Chemical></ChemicalList><CitationSubset>IM</CitationSubset><MeshHeadingList><MeshHeading><DescriptorName UI="D008958" MajorTopicYN="Y">Models, Molecular</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D008968" MajorTopicYN="N">Molecular Conformation</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D053758" MajorTopicYN="N">Nanoparticles</DescriptorName><QualifierName UI="Q000737" MajorTopicYN="N">chemistry</QualifierName></MeshHeading><MeshHeading><DescriptorName UI="D011789" MajorTopicYN="Y">Quantum Theory</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D013816" MajorTopicYN="N">Thermodynamics</DescriptorName></MeshHeading><MeshHeading><DescriptorName UI="D014867" MajorTopicYN="N">Water</DescriptorName><QualifierName UI="Q000737" MajorTopicYN="Y">chemistry</QualifierName></MeshHeading></MeshHeadingList><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="Y">DFT-D3</Keyword><Keyword MajorTopicYN="Y">DFT-NL</Keyword><Keyword MajorTopicYN="Y">Dispersion correction</Keyword><Keyword MajorTopicYN="Y">Noncovalent interactions</Keyword><Keyword MajorTopicYN="Y">Nonlocal correction</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2017</Year><Month>04</Month><Day>16</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2017</Year><Month>05</Month><Day>10</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2017</Year><Month>05</Month><Day>11</Day></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2017</Year><Month>6</Month><Day>2</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2018</Year><Month>4</Month><Day>27</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2017</Year><Month>6</Month><Day>2</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">28570983</ArticleId><ArticleId IdType="pii">S1093-3263(17)30282-6</ArticleId><ArticleId IdType="doi">10.1016/j.jmgm.2017.05.006</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Iran</li></country></list><tree><country name="Iran"><noRegion><name sortKey="Alipour, Mojtaba" sort="Alipour, Mojtaba" uniqKey="Alipour M" first="Mojtaba" last="Alipour">Mojtaba Alipour</name></noRegion></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/PubMed/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000C96 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd -nk 000C96 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= MersV1
|flux= PubMed
|étape= Checkpoint
|type= RBID
|clé= pubmed:28570983
|texte= Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers.
}}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/PubMed/Checkpoint/RBID.i -Sk "pubmed:28570983" \
| HfdSelect -Kh $EXPLOR_AREA/Data/PubMed/Checkpoint/biblio.hfd \
| NlmPubMed2Wicri -a MersV1
| This area was generated with Dilib version V0.6.33. |  |