Quantum computing promises leaps in chemistry and materials science, and PNNL is preparing to realize its potential with a collaborative approach.

Nine national laboratories, including PNNL, bring together over 1,000 scientists for a day to use AI to accelerate scientific discovery.

A potential quantum advantage for fluid dynamics simulations from molecular to atmospheric scales with a new formula for success.

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.

Calculating quantum chemistry quickly allows scientists to refine their understanding of complex chemical systems.

Three PNNL researchers will receive five continuous years of funding for projects through highly competitive DOE Early Career Research Program awards.

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

PNNL researchers learn to control peptoid “handedness,” one key to precision drug delivery and diagnostics.

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

As new paradigms in advanced computing take shape, computational chemistry researchers are finding new ways to solve challenging chemistry problems.

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.

Converting seawater into hydrogen fuel using electrochemistry offers a renewable energy future for Guam.

PNNL scientists are creating new ways to learn more about the vast sea of chemicals that haven't been identified—yet.

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

Researchers created the first open-source database of exotic materials eyed for use in quantum applications.

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

PNNL researchers are studying catalysts that are key to dealing with waste and producing sustainable energy.