Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design.

Francesca Pierobon holds a joint appointment with UW and WSU to advance low-carbon technologies.

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.

Scientists plumbed the depths of nearly 3,000 soil samples from around the globe to compile the heftiest atlas of soil viruses ever created.

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.

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

From enhancing biofuel crops to setting up automated experiments and improving energy storage—interns at PNNL are making an impact.

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

Despite the widespread presence of RNA viruses in soils, little is known about the relative contributions and interactions of biological and environmental factors shaping the composition of soil RNA viral communities.

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 multi-institutional team of researchers conducted a 13C-labeling greenhouse study using a semi-arid grassland soil, where they tracked the fate of 13C-labeled inputs from living roots and decaying roots from annual grass Avena barbata.

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.

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

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