Enhancing the thermoelectric performance of carbon nanotubes through sulfur doping localized in the central scattering region

Engineering the electronic and optical properties of graphene quantum dot via oxygen doping and structural defects: a DFT-based approach

A DFT Investigation of Alkali Metal Doping for the Tuning of Circumcoronene's Electronic Properties

Electronic reactivity and drug binding in doped cycloparaphenylenes: toward multifunctional platforms for biosensing and targeted drug delivery

Theoretical investigation of thermoelectric enhancement in carbon nanotubes via ZnO dimer doping

Tailoring Electronic, Optical, and Reactive Properties of Br- and FDoped Graphene Nanoflakes: A DFT-Based Study