Our group's focus is on ab initio investigations of materials and surface science phenomena. First-principles electronic structure calculations (with machine learning approaches) are used in conjunction with high-performance computing to probe chemical reactions at surfaces and interfaces, exploring the energetics, (opto)electronic, and other novel properties of polyatomic systems. 

The processes that occur at surfaces and interfaces play a critical role in the manufacturing and performance of advanced materials. The research methods developed and knowledge acquired will have vast array of applications in materials science and engineering.