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

The Ion Dynamics in Radioactive Environments and Materials (IDREAM) Energy Frontier Research Center (EFRC) conducts fundamental science to support innovations in retrieving and processing high-level radioactive waste.

Pacific Northwest National Laboratory has pioneered the use of observational research for evaluating energy efficient technologies in the built environment.