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.

ExaGO, a power grid simulation and optimization platform developed at PNNL is the first of its kind to run on Frontier.

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.

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.

Zhenyu (Henry) Huang acts as guest editor in an upcoming special issue on “Climate Change Mitigation and Adaptation in Power and Energy Systems." The special edition is published by Elsevier.

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

EGRASS helps prepare and fortify critical structures to protect against the worst consequences of new hurricanes.

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.

COVID-19 changed when and where we use electricity. Researchers showed that commonly available total demand data masked the actual changes.

COVID-19 had multiple impacts on the electric sector and the nature of those impacts varied on the scale analyzed.

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

Reimagining the United States power grid could save consumers $50 billion a year.

Vanda Glezakou and Laboratory Fellow Roger Rousseau collaborated with other experts to write an American Chemical Society book chapter.