The central theme of our research is computational materials discovery and design.  We use computer simulations to investigate the properties and performance of nanostructures and nanomaterials, with an overarching goal of establishing guiding principles and materials design strategies for next-generation energy and electronic applications.

Our research has a well-balanced emphasis on fundamentals and applications.  Using first-principles based atomistic modeling my research group has focused on developing a deeper understanding of surface chemistry, solid-solid and solid-liquid interfaces, defects and chemical impurities, and charge carrier and phonon transport in disordered nanomaterials.  By incorporating the fundamental knowledge and data into larger scale simulations, we have also devoted out efforts to addressing engineering problems encountered in the fabrication of energy and electronic devices.