The central theme of our research is computational modeling for reaction chemistry and engineering, as well as materials design. We employ a multi-scale modeling approach, ranging from density functional theory (DFT) to molecular dynamics (MD), to kinetic Monte Carlo (kMC), and computational fluid dynamics (CFD), to study reacting systems and investigate material properties. A significant emphasis of our research is on heterogeneous catalysis, combustion, pyrolysis, and energy materials for sustainable energy applications. We enthusiastically welcome collaborations with experimental and simulation groups to address scientific and engineering challenges in the decarbonization of the energy sector.