Bharath Kumar Chagaleti

DFT-based computational screening of the ability of C60-based nanostructures to adsorb the diethylcyclidine drug.

Dieticyclidine (DTC) is a psychoactive compound for which efficient capture and identification remain analytically relevant. In this study, density functional theory calculations were used to comparatively screen pristine C60 and the substitutionally doped BC59 and SiC59 nanocages as candidate platforms for DTC adsorpt...