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.

Led by PNNL, the new Cathode-Electrolyte Interphase Consortium has been launched, involving 10 national laboratories and 10 universities.

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.

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

A PNNL-developed computational framework accurately predicts the thermomechanical history and microstructure evolution of materials designed using solid phase processing, allowing scientists to custom design metals with desired properties.

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

A paper from PNNL and Southern California Edison describing new methodologies for assessing electric vehicle impacts to the grid was selected as a best paper by IEEE.

Energy storage expert Ji-Guang (Jason) Zhang was honored by DOE with a Distinguished Achievement Award.

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.

PNNL will demonstrate how new technologies, innovative approaches and partnering with others can lead to net-zero emissions and decarbonization of operations.

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.