“…More advanced and accurate computational methods are needed to support the interaction analysis of NCLMs in excited states. Gaussian or dynamics simulation software have been mainly used to optimize the molecular structure of NCLMs, analyze their conformation, calculate their electronic structure and electron density distribution, ground state/excited state energy levels, spin–orbit coupling constants, highest occupied and lowest unoccupied molecular orbital (HOMO and LUMO) contours, and the inter/intrachain short interatomic contacts. ,,, Also, the unconventional luminescence of small molecules has inspired and served to help the analysis of interactions in NCLMs . For example, Tang et al obtained a new type of cyclodextrins through modification of amino acids.…”