Ice crystals are surprisingly tolerant of defects in their structure. The findings come from the first-ever molecular-resolution observations of nanoscale samples of ice frozen from liquid water.

Micron and PNNL co-design the Crete computer system, delivering a new memory architecture for data-intensive scientific computing and AI applications.

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

A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

Developing a new scheme to more efficiently solve quantum chemistry problems.

Lauren Charles, a chief data scientist at PNNL, showcased the vital research coming out of her program at The National Academies Forum workshop in Washington, D.C., January 15–16, 2025.

Researchers have created an algorithm that slashes the calculations necessary to prepare and customize data for quantum computing.

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

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

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

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.

CACTUS provides AI-powered cheminformatics for autonomous science.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

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.

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.

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

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.