Theoretical (DFT and TDDFT) insights into the effect of polycyclic aromatic hydrocarbons on Monascus pigments and its implication as a photosensitizer for dye-sensitized solar …

Enhancing the Thermoelectric Properties of Graphene Nanosheet through Boron Doping and Engineering Interface: A Theoretical Study

Unveiling the role of strategic carbon substitution in activating silicene quantum dots for enhanced CO2 sensing: a DFT insight

Theoretical Investigation of Thermoelectric Enhancement in Graphene Nanosheet via BN Dimer Doping With Boron‐Doped Electrode

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

Engineering thermoelectric performance in copper-doped graphene nanoribbons for energy-aware electronics