Directionally biased electrostatic interactions are the key to significantly tuning the reduction potential of iron/sulfur clusters.

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

Increasing concentrations of ions slows the rate of particle aggregation in boehmite suspensions.

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.

Chemist Wendy Shaw, a nationally recognized scientific leader, has been chosen to serve as the associate laboratory director for PNNL's Physical and Computational Sciences Directorate.

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.

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.

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.

Molecular simulations highlight the key interactions between mineral surfaces and organic matter that lead to carbon stabilization in soils.

CACTUS provides AI-powered cheminformatics for autonomous science.

PNNL’s year in review includes highlights ranging from advancing soil science to understanding Earth systems, expanding electricity transmission, detecting fentanyl, and applying artificial intelligence to aid scientific discovery.

New IDREAM research explores the effects of electrolyte species on boehmite nanoparticle aggregation in legacy wastes.

A new analysis shows how renewable energy sources like solar, wind and hydropower respond to climate patterns, and how utilities can use this data to save money and invest in energy storage.

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

Alicia Amerson's passion for science communication, expertise in marine mammal research, and experience in wildlife photography provide a robust foundation for her new role with the Clallam County Marine Resources Committee.

A new digital twin platform can help hydropower dam operators by providing accurate and predictive models of physical turbines that improve facilities and enhance reliability.

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