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Baig, Chunggi
Theoretical and Computational study of Polymers & Nanomaterials Lab
Research Interests
  • Multiscale simulation, polymer rheology, nonequilibrium molecular dynamics/monte carlo

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Size-dependent conformational change in halogen-pi interaction: from benzene to graphene

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dc.contributor.authorKim, Dong Yeonko
dc.contributor.authorMadridejos, Jenica Marie L.ko
dc.contributor.authorHa, Miranko
dc.contributor.authorKim, Jun-Hyeongko
dc.contributor.authorYang, David ChangMoko
dc.contributor.authorBaig, Chunggiko
dc.contributor.authorKim, Kwang S.ko
dc.date.available2017-07-07T00:18:16Z-
dc.date.created2017-07-04ko
dc.date.issued201706ko
dc.identifier.citationCHEMICAL COMMUNICATIONS, v.53, no.45, pp.6140 - 6143ko
dc.identifier.issn1359-7345ko
dc.identifier.urihttp://scholarworks.unist.ac.kr/handle/201301/22311-
dc.identifier.urihttp://pubs.rsc.org/en/Content/ArticleLanding/2017/CC/C7CC03116E#!divAbstractko
dc.description.abstractDiatomic halogen molecules X-2 (X = Cl/Br) favor the edge-to-face conformation on benzene with significant electrostatic interaction via halogen bonding. In contrast, they favor the stacked conformation on graphene with negligible electrostatic interaction. As the aromatic ring expands, the inner facial side becomes almost electrostatically neutral. On coronene, the two conformations are compatible.ko
dc.languageENGko
dc.publisherROYAL SOC CHEMISTRYko
dc.titleSize-dependent conformational change in halogen-pi interaction: from benzene to grapheneko
dc.typeARTICLEko
dc.identifier.pid1103null
dc.identifier.pid1401null
dc.identifier.rimsid28744ko
dc.identifier.scopusid2-s2.0-85021777733ko
dc.identifier.wosid000402569200021ko
dc.type.rimsAko
dc.identifier.doihttp://dx.doi.org/10.1039/c7cc03116eko
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