Research activities are mainly involved in (1) Methodology Development of semi-empirical Hamiltonian for large scale and complex systems, (2) Computational Simulations for fundamental understanding, discovering, and characterization of physical properties of novel nanostructures, and (3) Applications of nanomaterials for the next generation of energy storage, electronic and sensing devices. Current interesting is focused on (a) predicting novel 2D materials with pronounced tuneable bandgaps and unique anisotropic physical properties, (b) understanding the role of the intercalation in phase transition and producing new nanostructures, (c) examining the role of the electrostatic interlayer bonding in functional designing advanced nano-heterojunctions through manipulating the layer-layer stacking, species-ordering, and twisting which can alternate the electronic properties, (d) revealing the fundamental mechanism from experimental observations at atomistic level, (e) characterizing the surface (e.g., atoms termination, thickness dependence, adsorbents, etc.), interface (heterostructures), and strain (artificial due to lattice mismatch, external strains, etc.) effects on the electronic, magnetic, and mechanical properties, with the goal for functional designing nanoelectronics, nano-sensors, spintronics, photocatalytic, etc.