A team of scientists at PNNL developed new computational models to predict the behavior of these impurities and reduce the expense and risk related to actinide metal production.

Researchers designed a new, highly efficient, stable redox-active material from neutral red dye that can efficiently capture CO2 from air.

PNNL celebrates World Energy Storage Day (September 22) by introducing you to some of our best and brightest in this area.

New research reveals enhanced CO2 transport across a polyether ether ketone membrane and water-lean solvent interface

Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.

PNNL welcomes six Department of Energy Office of Science Graduate Student Research awardees from across the nation.

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.

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

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.

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.

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.

IDREAM researchers use fast force mapping to provide insights into the boehmite interfacial solution structure.

Researchers achieved the complete assignment of the infrared spectrum of a hydronium-water “magic number” cluster reported in Science in 2004.

A team of researchers developed a simulation approach to identify how atomic structures can affect the phonon transport of energy and information in quantum systems near absolute zero temperatures.

Theoretical work shows that an important natural iron source can be described as a nanoscale composite of different, but experimentally indistinguishable, structures.