We pursue research in the realm of Computational Nanoscience using Density Functional Theory based approach. Energy conversion based on 2D material Artificial photosynthesis, photocatalysis, Nanopiezotronics, Piezoelectricity, Thermoelectricity , carrier mobility, optoelectronic and photophysical properties, band gap and edge engineering in nanomaterials, Nanocatalysis (Activation and conversion of CO2 and hydrocarbons on nanosystems), Gas sensors.