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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 2096 | - |
dc.citation.number | 4 | - |
dc.citation.startPage | 2090 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 9 | - |
dc.contributor.author | Cho, Yeonchoo | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.contributor.author | Yun, Jeonghun | - |
dc.contributor.author | Kim, Woo Youn | - |
dc.contributor.author | Tkatchenko, Alexandre | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-22T04:08:12Z | - |
dc.date.available | 2023-12-22T04:08:12Z | - |
dc.date.created | 2014-09-01 | - |
dc.date.issued | 2013-04 | - |
dc.description.abstract | The complexes of a DNA base bound to graphitic systems are studied. Considering naphthalene as the simplest graphitic system, DNA base-naphthalene complexes are scrutinized at high levels of ab initio theory including coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] at the complete basis set (CBS) limit. The stacked configurations are the most stable, where the CCSD(T)/CBS binding energies of guanine, adenine, thymine, and cytosine are 9.31, 8.48, 8.53, 7.30 kcal/mol, respectively. The energy components are investigated using symmetry-adapted perturbation theory based on density functional theory including the dispersion energy. We compared the CCSD(T)/CBS results with several density functional methods applicable to periodic systems. Considering accuracy and availability, the optB86b nonlocal functional and the Tkatchenko-Scheffler functional are used to study the binding energies of nucleobases on graphene. The predicted values are 18-24 kcal/mol, though many-body effects on screening and energy need to be further considered. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.4, pp.2090 - 2096 | - |
dc.identifier.doi | 10.1021/ct301097u | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.scopusid | 2-s2.0-84875982011 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/5567 | - |
dc.identifier.url | http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84875982011 | - |
dc.identifier.wosid | 000317438100022 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Noncovalent Interactions of DNA Bases with Naphthalene and Graphene | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | PI-PI-INTERACTIONS | - |
dc.subject.keywordPlus | PLESSET PERTURBATION-THEORY | - |
dc.subject.keywordPlus | BASIS-SET LIMIT | - |
dc.subject.keywordPlus | BENZENE DIMER | - |
dc.subject.keywordPlus | AROMATIC INTERACTIONS | - |
dc.subject.keywordPlus | INTERACTION ENERGIES | - |
dc.subject.keywordPlus | MOLECULAR CLUSTERS | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | COMPLEXES | - |
dc.subject.keywordPlus | STACKING | - |
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