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

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.

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

Americans produce enough waste every year to replace up to a quarter of the country’s jet fuel with sustainable alternatives, new research shows.

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.

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

PNNL scientists developed a new method to map exactly how a fungus works with leafcutter ants in a complex microbial community to degrade plant material at the molecular level. The team’s insights are important for biofuels development.

An initiative from Washington State University and Snohomish County leaders is aiming to make Paine Field a nexus for testing and improving sustainable aviation fuels made from non-petroleum materials.

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.

Tumeo will lead the ChemComp project, which was awarded for Exploratory Research in Extreme Scale Science

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

Robert Rallo from Pacific Northwest National Laboratory will direct a machine learning thrust for a new Department of Energy-funded project led by SLAC National Accelerator Laboratory.

A new discovery by PNNL researchers has illuminated a previously unknown key mechanism that could inform the development of new, more effective catalysts for abating NOx emissions from combustion-engines burning diesel or low carbon fuel.

New research reveals enhanced CO2 transport across a polyether ether ketone membrane and water-lean solvent interface