This research explores how changes in groundwater levels affect the chemistry of underground water, especially in areas where land meets water, like wetlands.

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.

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

The 2024 State of the Science Report on environmental effects of marine renewable energy research has been released.

The Delaware River Basin is projected to experience a regional increase in flood severity under future climate scenarios.

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

Dedication of the new hybrid-electric research vessel, the RV Resilience, was celebrated by laboratory, state and federal officials.

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.

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

A sustainable ecosystem concept couples marine carbon dioxide removal (mCDR) with algae farming in a win-win scenario for the planet.

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.

PNNL researchers learn to control peptoid “handedness,” one key to precision drug delivery and diagnostics.

Five PNNL scientists participated in an invitation-only Department of Energy-sponsored workshop on coastal systems. 

Study explores Exploration of Coastal Hydrobiogeochemistry Across a Network of Gradients and Experiments, a consortium of scientists interested in the exchange between water and land in coastal systems.

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

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.