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.

Findings in a new PNNL report show long-duration energy storage will be a necessity in decarbonizing the grid and recommends the planning and procurement process to identify those needs start immediately.

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.

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.

PNNL researchers developed a new model to help power system operators and planners better evaluate how grid-forming, inverter-based resources could affect the system stability.

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

Recognizing how innovation and clean technologies at the very edge of the grid can work together to transition the electricity system, PNNL takes a multidisciplinary approach to advancing and integrating renewable energy solutions.

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.