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.

Data scientist at PNNL receives the Environmental and Engineering Geophysical Society and Geonics Limited Early Career Award for work with geophysical modeling and subsurface inversion codes.

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.

A new quantum algorithm speeds up simulations of coupled oscillator dynamics.

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.

In a new approach, quantum flow algorithms are used to simulate many-body systems on quantum computers and effectively describe chemical processes.

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.

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.

With the help of the U.S. State Department, PNNL climate scientists assisted counterparts in Malaysia and Thailand in exploring carbon neutral goals.

PNNL’s Center for the Remediation of Complex Sites convened attendees from around the world to discuss challenges associated with environmental contamination.

In soil, microbes produce and consume methane. Using a technique called pool dilution, researchers can separate the rate of methane production and consumption from the net rate.

A paper co-authored by four PNNL-affiliated scientists has been awarded the 2023 UCAR Outstanding Accomplishment Award for Publication.