PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.

CACTUS provides AI-powered cheminformatics for autonomous science.

University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

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

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.

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

This is the first time a flow battery with 24-hour discharge capacity will be deployed and tested in a field environment.

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.

A new version of the Department of Energy’s Technical Resilience Navigator allows users to prioritize resilience solutions based on both risk reduction and emissions impact.

Researchers studied water cycling to assess the achievability of net-zero water usage at military installations in the Pacific Islands.