Calculating quantum chemistry quickly allows scientists to refine their understanding of complex chemical systems.

The speed and agility of cloud computing opens doors to completing advanced computational chemistry workflows in days instead of months.

Researchers discussed this topic at the 2024 Analog Computing for Science Workshop co-led by Antonino Tumeo.

PNNL biodefense experts seek to identify, understand and mitigate the risks of biological pathogens—whether naturally occurring or intentionally created—so steps can be taken to prepare and respond.

Proton shuffling in hydrated nicotine at low temperatures occurs via a Grotthuss mechanism, identified through experimental and computational work.

At the 2024 Aviation Futures Workshop, researchers from PNNL joined other subject matter experts and representatives from the stakeholder community in reimagining the passenger experience.

Three PNNL researchers will receive five continuous years of funding for projects through highly competitive DOE Early Career Research Program awards.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

The atomic-level distribution of nickel and cobalt in forsterite depends on the concentration of the different elements.

Scientists have developed a way to detect tiny amounts of hard-to-detect explosives more than eight feet away.

Researchers will explore climate, pathogens and energy-efficient microelectronics using 3 million node hours on the nation’s supercomputers.

National laboratory expertise was on display at the 2024 Department of Homeland Security Research, Development, Test, and Evaluation Summit.

In the latest issue of the Domestic Preparedness Journal, Ashley Bradley and Kristin Omberg share how new research is shedding light on the scientific and technological challenges with detecting fentanyl.

At a one-day summit on PNNL’s Richland campus, scientists and engineers gather to hear from leaders and learn to lead others.

PNNL’s patented Shear Assisted Processing and Extrusion (ShAPE™) technique is an advanced manufacturing technology that enables better-performing materials and components while offering opportunities to reduce costs and energy consumption.

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.