New research informs the development of foundational models for computational chemistry through hardware-software co-design.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

A team of scientists at PNNL developed new computational models to predict the behavior of these impurities and reduce the expense and risk related to actinide metal production.

Highly precise and controllable single-atom catalysts are affected by reaction conditions, which can alter the bonding around the atoms and the activity.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

Newly developed models can help rapidly optimize systems to meet the need for rapidly deployable commercial carbon capture.

A process developed at PNNL that converts biomass and waste into a chemical intermediate or into gasoline, diesel, and jet fuel is available for commercial licensing.

The Co-Optimization of Fuels & Engines initiative recently outlined six years of research in a findings and impact report.

Tuning the environment and platinum-group metal allows researchers to control which bonds the catalyst breaks using hydrogen.