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2007•Journal of Molecular Structure THEOCHEMRequires access

Theoretical probes of the host–guest complex: H-substituted cyclohexane encapsulated inside a self-assembled capsule

Ju Wang, Zuoyin Yang, Xiuli Wang, Jingchang Zhang, Weiliang Cao

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Key concepts: Cyclohexane, Hydrogen bond, Molecule, Interaction energy, Host (biology), Chemistry, Capsule, Density functional theory

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