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.

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

Beyond melting ice and higher temperatures: On Earth Day, scientists consider how climate change will affect national security.

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.

PNNL is supporting the Department of Homeland Security Science and Technology Directorate's Chemical Security Analysis Center in improving capabilities to enhance detection and analysis of chemical threats.

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.

Models have identified a new source of anthropogenic emissions driving the observed weakening of the Atlantic Meridional Overturning Circulation.

A new report highlights the results of an assessment PNNL conducted of field-portable detection products used by first responders to detect illicit substances like fentanyl in the field.

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

The 50th anniversary of the Finnish Institute for Verification of the Chemical Weapons Convention was recently celebrated in Helsinki, Finland. PNNL's Jonathan Forman and Raul Aranzazu attended this international event.

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.

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.