Since the discovery of graphene, extensive research has been done in the low dimensional (1D, 2D) materials due to remarkable chemical, mechanical and electronic properties from their bulk counterpart. We use state–of–the–art computational techniques including first-principles calculations along with a non-equilibrium Green functional approach to explore the potential of low dimensional materials for various applications such as thermoelectric material (waste heat harvesting), sensing platform for gas pollutants and biomolecules, electrode material for battery, catalysis applications. In addition, within the mathematical framework of optimal control theory, we tailor the external laser pulses to control molecular processes like selective vibrational excitations, dissociation of unimolecular reactions.