The Novel Materials Discovery (NOMAD) Center of Excellence (CoE) will advance computational materials science to enable systematic studies and predictions of novel materials to solve urgent energy, environmental, and societal challenges. Examples are catalytic water splitting (hydrogen production) and the transformation of waste heat into useful electricity (search for efficient thermoelectric materials). Such studies are infeasible with present concepts and computer codes but require significant methodological advancements targeting the upcoming exascale computers. This is exactly where the NOMAD CoE is active.