DFT and TD-DFT insights into D-π-A dye designs: Improving efficiency in dye-sensitized solar cells

Rational design of ruthenium-based organic sensitizers for high-performance dye-sensitized solar cells: a comprehensive DFT and TD-DFT investigation

Electronic modulation and controlled adsorption in graphene nanocarriers: a DFT insight into efficient lapachol delivery

Unveiling the potential of graphene nanocarriers for Lapachol delivery: a DFT study of adsorption behavior and electronic interactions

Transition-metal functionalization of carbon nanotubes enables dual-mode transport and rapid aqueous release of 2-mercaptopyridine: A first-principles study

Encapsulation and surface adsorption of cyclophosphamide on pristine and metal-doped BNNTs: A DFT study of structural and electronic modulation