New methodology can evaluate the potential for carbon storage and critical mineral recovery in undercharacterized geological settings.

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

Research identifies the mechanisms through which peptoids affect ions in solution and a mineral surface, increasing the rate of carbonate crystal growth.

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.

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.

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.

Data from SOSAT web tool informs site selection and management for the subsurface injection of captured carbon dioxide.

PNNL undergraduate intern Madeline Bartels leads research to verify and quantify carbon mineralization at an unprecedented small scale.

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

Frederick Day-Lewis, Lab Fellow and chief geophysicist at PNNL, was named the 2024 recipient of the Geological Society of America Public Service Award.

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.

Researchers are leveraging the ocean’s natural processes to advance approaches to remove carbon dioxide from the atmosphere and store it in the ocean.

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.

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