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

Four engineers at PNNL received awards for nuclear science presentations related to Hanford Site cleanup at the annual meeting of the world's leading organization for chemical engineering professionals.

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.

Researchers discussed this topic at the 2024 Analog Computing for Science Workshop co-led by Antonino Tumeo.

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

The 2024 Jack Simons Award honor recognizes Li for his expertise in integrating chemistry with computing for fundamental science research.

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

Chemists Wilma Rishko and Samantha Johnson are set to receive an ACS Division of Inorganic Chemistry Award for Undergraduate Research as a mentor-mentee pair.

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.

Tumeo will lead the ChemComp project, which was awarded for Exploratory Research in Extreme Scale Science

Robert Rallo from Pacific Northwest National Laboratory will direct a machine learning thrust for a new Department of Energy-funded project led by SLAC National Accelerator Laboratory.

At the Nonproliferation, Counterproliferation, and Disarmament Science Gordon Research Conference, researchers from PNNL shared research and scientific approaches for countering diverse threats.

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.

Xantheas was one of four professors in 2021/2022 to be selected by the Göttingen Academy of Sciences and Humanities for this award.

Parallel graph neural networks identify protein-ligand 3-D structural interactions to aid in protein function prediction and drug discovery.

Vanda Glezakou and Laboratory Fellow Roger Rousseau collaborated with other experts to write an American Chemical Society book chapter.

A hybrid computing approach for solving quantum chemical problems offers a practical bridge between classical and quantum computing.