DFT-D3, Nanocages-ligands, Adsorptions sites, Charge transfer, IGM-NCI, QTAIM-ELF.
ZnO, MEP, Detection sites, Charge transfer, QTAIM, DFT-D3
ZnSeS/Cu:ZnS/ZnS QDs, Photoluminescence, Pb2+ ions, Dynamic quenching, sensors