A DFT study of sulforaphane adsorbed on M12O12(M=Be, Mg and Ca) nanocages
ShiQuan Wu, Li Li, Qi-Qi Liang, Hua-Xu Gao, Tianyu Tang, Yan-Lin Tang, Yan-Lin Tang
Topics & Concepts
NanocagesNatural bond orbitalDensity functional theoryAdsorptionMaterials sciencevan der Waals forceSolvationComputational chemistryPhysical chemistryHydrogen bondChemical physicsSolventOrganic chemistryMoleculeChemistryCatalysisNonlinear Optical Materials ResearchSolid-state spectroscopy and crystallographyBoron and Carbon Nanomaterials Research