A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies
Houdhaifa R. Belhouchet, Tahar Abbaz, Amel Bendjedou, Abdelkrim Gouasmia, Didier Villemin
Topics & Concepts
Natural bond orbitalChemistryDelocalized electronComputational chemistryAtoms in moleculesDensity functional theoryHydrogen bondNon-covalent interactionsSolvationAtomic orbitalCrystallographyMoleculeOrganic chemistryPhysicsQuantum mechanicsElectronCrystallography and molecular interactionsDrug Solubulity and Delivery SystemsComputational Drug Discovery Methods