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

The E-COMP Initiative is creating new capabilities that enable the optimized design and operation of energy systems subject to multiple objectives and with high levels of power electronic (PEL) driven devices.

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.