IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.

PNNL scientists are creating new ways to learn more about the vast sea of chemicals that haven't been identified—yet.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

Researchers created the first open-source database of exotic materials eyed for use in quantum applications.

Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.

The PNNL-patented ShAPE™ manufacturing process produces high-strength aluminum vehicle parts that lower costs and are more environmentally friendly.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

Xantheas was one of four professors in 2021/2022 to be selected by the Göttingen Academy of Sciences and Humanities for this award.

A combined experimental and computational approach showed that the hydration shell of hydroxide has a four-coordinate binding.

PNNL senior materials scientist Keerti Kappagantula has been named to the 2023 Nominating Committee of ASM International.

A combined experimental and modeling study shows that electronic interactions direct how a metal-organic framework grows.

A new approach broadens the reach of quantum computers to previously challenging systems.

Research published in Journal of Manufacturing Processes demonstrates innovative single-step method to manufacture oxide dispersion strengthened copper materials from powder.

Multidisciplinary teams from research and industry are brought together using management systems developed by a team of software engineers at PNNL.

A new extrusion process eliminates pre-heating to provide significant energy savings during production of extruded aluminum alloys.

The first-ever simulation of aluminum conductivity offers a recipe for an inexpensive, lightweight alternative to copper.

The size of the alkali metal within the material influences the crystallization pathway.

Providing a perspective on the importance of integrating experimental work with theory and simulations when designing new carbon capture solvents.

Road tripping? PNNL’s researchers driving science and technology for clean, efficient and convenient transportation.

Parallel graph neural networks identify protein-ligand 3-D structural interactions to aid in protein function prediction and drug discovery.