We are Materials Theory and Simulation Group, and are broadly interested in:

• Quantum ab-initio theory for real  materials
• Machine Learning and material database generation
• Topological phase of insulators and metals
• MXene: non van der Waal two-dimensional material
• Physics and chemistry of hydrogen interactions with materials
• Hydrogen generation and storage
• Mechanical, structural, electronic, and magnetic, properties of nanostructures including graphene, nanowires, nanotubes, and nanoclusters
• Theory of  defects, impurities, doping and diffusion in bulk and reduced dimensional systems
• Thermal and electrical transport
• Quasiparticle and optical excitations