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.

A new flow battery design achieves long life and capacity for grid energy storage from renewable fuels.

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.

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

PNNL battery researcher Jie Xiao collaborates with academic and industry partners to address scientific challenges in manufacturing lithium-based batteries.

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.

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

PNNL researchers design liquid-based porous electrolyte that could transport lithium ions more easily between electrodes, improving battery efficiency.

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

A new longer-lasting sodium-ion battery design is much more durable and reliable in lab tests. After 300 charging cycles, it retained 90 percent of its charging capacity.

Jie Xiao, a world leader in electrochemical energy storage, has received the E.O. Lawrence Award from the Department of Energy.

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.

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

New facility will accelerate energy storage innovation, increase clean energy adoption and grid resilience.

A paper published last year by scientists at Pacific Northwest National Laboratory was featured in the 2021 Editor’s Choice collection for the Cell Reports Physical Science journal.