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.

Data reveals mechanisms in our bodies that can help us fight viral pathogenesis.

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

New apps help researchers with statistical analyses of data.

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.

Scientists have learned more about how drug resistance develops in patients with acute myeloid leukemia and how the process might be slowed.

Visual Sample Plan, a free software tool developed at PNNL that boosts statistics-based planning, has been recognized with a 2024 Federal Laboratory Consortium Award.

Spatial proteomics enables researchers to link protein measurements to features in the image of a tissue sample, which are lost using standard approaches.

The new PTM-Psi workflow opens the door for uncovering molecular insights within proteomics datasets.

PNNL had a significant presence at October’s North American Wind Energy Academy/WindTech 2023 Conference in Denver, Colorado. Thirteen PNNL wind experts participated in various capacities.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

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.

Researchers created a methodology to design custom network topologies that improve the execution time for scientific applications.

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