Traditional catalyst development relies greatly on trial-and-error. Even thought this approach has been used for decades, its 'blind' nature makes new catalyst development very costly and time-consuming steps. The rapid development of modern computational facilities and new algorithms has opened another dimension for molecular catalyst design and optimization. PEER has been working closely with Material Simulation Center at Caltech to develop novel approaches for catalyst development by using advanced simulation tools and molecular design for both homogeneous and heterogeneous catalysis. Our research interests of the catalytic processing including low temperature C-H activation, solvation effects, transition state determination, etc.