We pursue research in the realm of Computational Nanoscience using Density Functional Theory based approach: 2D materials for energy and futuristic electronics: Piezoelectricity, valleytronics, spintronics, photovoltaics, photocatalysis, energy conversion, next-generation electronics, self-powered flexible piezo-spintronics, carrier mobility, thermoelectricity (thermal to electrical energy conversion), Nanocatalysis (Activation and conversion of CO2 and hydrocarbons on nanosystems), Gas sensors, band gap and edge engineering in nanomaterials, optoelectronic and photophysical properties