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.

A PNNL Deep Vadose Zone Program publication that shows ferrihydrite helps protect groundwater is featured on the cover of ACS Earth and Space Chemistry.

New research investigating water-lean solvents for carbon dioxide capture identifies the unique chemistry possible with their use, may lead to new design principles that move beyond single carbon capture.

Long-range electron transfer reactions play important roles in many chemical and biochemical processes. A new study demonstrates that a common organic host molecule can behave like an alkali metal in long-range electron transfer reactions.

Scientists unravel a secret to oil production in plants, opening up the possibility of increasing production for biofuels and other applications.

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.

Twinned nanocrystals have unique physical and chemical properties, a variety of which are detailed by a new study. These findings can help guide future efforts in controlling twinning and detwinning in gold nanoparticles.

IDREAM scientists capture electronic response to ionization.

Practical decontamination of industrial wastewater depends on energy-efficient separations. This study explored using ionic liquids as part of the process, enabling efficient electrochemical separation from aqueous solutions.

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.

Three PNNL-affiliated researchers have been named fellows of the American Association for the Advancement of Science, the world’s largest multidisciplinary scientific society.

PNNL joint appointee Sergei Kalinin earned the Peter Duncumb Award for excellence in microanalysis.

A new look at a carbon capture solvent shows clusters and new types of carbon dioxide chemistry that could double carbon conversion.

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.

IDREAM research shows the size of cations in highly concentrated nitrite solutions affects the production of radicals.

As new paradigms in advanced computing take shape, computational chemistry researchers are finding new ways to solve challenging chemistry problems.