Research Interests

We emphasize the implementation of state-of-the-art mathematical algorithms intertwined with quantum chemistry, statistical mechanics, solid-state physics, and biochemistry to examine the electronic, structural, magnetic, optical, thermal, and mechanical properties of new materials. The ongoing research projects are crucially focused on multiscale modeling of advanced materials associated with electronics, optoelectronics as well as chemical sensors, and structure-property relationships of nanostructured materials, surface and interface chemistry, energy conversion and energy storage (e.g., transistors, solar cells, batteries, electro/photoelectric-catalysis). We also collaborate with other experimental materials science research groups to transform physical insights acquired from computations into progress in designing high-performance materials and creating innovative solutions for energy, security, and sustainability.