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.

Ljiljana Paša-Tolić, a PNNL fellow, is the recipient of the 2024 International Mass Spectrometry Foundation’s Jochen Franzen Award. 

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.

A team of researchers from Pacific Northwest National Laboratory and the Environmental Molecular Sciences Laboratory developed a new and flexible software tool called “Advanced Spectra PCA Toolbox.”

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.

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

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

Vigorous exercise burns fat more in males than in females, but the benefits of exercise are broad for both sexes.

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

Three PNNL-affiliated researchers have been named fellows of the American Association for the Advancement of Science, the world’s largest multidisciplinary scientific society.

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

Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.

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.

Researchers devised a quantitative and predictive understanding of the cloud chemistry of biomass-burning organic gases helping increase the understanding of wildfires.

Scientists have learned more about how to protect the insulin-producing cells that die in patients with Type 1 diabetes.

Reproducible workflows for binning and visualizing nuclear magnetic resonance spectra from environmental samples.