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.

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.

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.

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

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.

Stinis will serve as a principal investigator on two of the four projects selected for funding by the Advanced Scientific Computing Research program.

Researchers unveil user-friendly software to keep complex projects on budget and on schedule.

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

Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.