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.

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.

Scientists are developing ways to detect previously unseen forms of fentanyl as well as other synthetic opioids known as nitazenes.

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.

PNNL biodefense experts seek to identify, understand and mitigate the risks of biological pathogens—whether naturally occurring or intentionally created—so steps can be taken to prepare and respond.

Proton shuffling in hydrated nicotine at low temperatures occurs via a Grotthuss mechanism, identified through experimental and computational work.

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.

The atomic-level distribution of nickel and cobalt in forsterite depends on the concentration of the different elements.

Scientists have developed a way to detect tiny amounts of hard-to-detect explosives more than eight feet away.

Researchers will explore climate, pathogens and energy-efficient microelectronics using 3 million node hours on the nation’s supercomputers.

National laboratory expertise was on display at the 2024 Department of Homeland Security Research, Development, Test, and Evaluation Summit.

In the latest issue of the Domestic Preparedness Journal, Ashley Bradley and Kristin Omberg share how new research is shedding light on the scientific and technological challenges with detecting fentanyl.

A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.