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.

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.

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.

Americans produce enough waste every year to replace up to a quarter of the country’s jet fuel with sustainable alternatives, new research shows.

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.

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.

A new AI model developed at PNNL can identify patterns in electron microscope images of materials without requiring human intervention, allowing for more accurate and consistent materials science.

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.

Differences in water interactions lead to two gibbsite dissolution pathways modulated by solution acidity.

Machine learning methods and data science can uncover hidden patterns in nanoparticle synthesis conditions and property outcomes.

Irradiation in a sodium hydroxide solution increases the dissolution rate and particle roughness of gibbsite compared to dry irradiation.