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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
Research Interests
  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Noncovalent Interactions of DNA Bases with Naphthalene and Graphene

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Title
Noncovalent Interactions of DNA Bases with Naphthalene and Graphene
Author
Cho, YeonchooMin, Seung KyuYun, JeonghunKim, Woo YounTkatchenko, AlexandreKim, Kwang S.
Issue Date
2013-04
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.9, no.4, pp.2090 - 2096
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/5567
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84875982011
DOI
10.1021/ct301097u
ISSN
1549-9618
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CHM_Journal Papers
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