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.

Research at PNNL and the University of Texas at El Paso are addressing computational challenges of thinking beyond the list and developing bioagent-agnostic signatures to assess threats.

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

Reaching net-zero carbon emissions goals requires finding transformative paths to manage carbon in difficult-to-electrify economic sectors.

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

Catalysts that efficiently transfer hydrogen for storage in organic hydrogen carriers are key for more sustainable generation and use of hydrogen. New research identifies activity descriptors that can accelerate novel catalyst development.

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.

The 98th ACS Colloid and Surface Science Symposium will be co-organized by Shuai Zhang and Jim De Yoreo.

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 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.

1-propanol converts from a monomer into a trimer at aluminum sites within zeolite pores.

A team of researchers from PNNL provided technical knowledge and support to test a suite of techniques that detect genetically modified bacteria, viruses, and cells.

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.