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.

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.

The Department of Energy has issued updated energy conservation standards for manufactured homes. The effort to establish the standards, supported by PNNL, is expected to result in a range of benefits for the manufactured housing sector.

PNNL’s Reid Hart and Bing Liu have earned individual Champions of Energy Efficiency in Buildings awards from the American Council for an Energy-Efficient Economy.

PNNL worked with the Department of Energy on the Commercial Packaged Boiler rule, which will help reduce energy use, enhance the environment, and save dollars.

Michael Brambley, a mechanical engineer at PNNL, receives ASHRAE Exceptional Service Award.

Srinivas Katipamula, a staff scientist at PNNL, has been honored with an ASHRAE Exceptional Service Award.

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.

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

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

A hybrid computing approach for solving quantum chemical problems offers a practical bridge between classical and quantum computing.

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