The Computational and Theoretical Chemistry Institute (CTCI) aspires to establish a premier international center for chemistry and materials science software at extreme scales.

The Data-Model Convergence (DMC) Initiative is a multidisciplinary effort to create the next generation of scientific computing capability through a software and hardware co-design methodology.

The Institute for Integrated Catalysis (IIC) at Pacific Northwest National Laboratory explores and develops the chemistry and technology of catalyzed processes that enable a carbon-neutral future.