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.

New PNNL research makes it easier to differentiate between chemical and nuclear explosions.

Researchers at PNNL leveraged their experiences to connect with attendees at the 2022 SACNAS National Diversity in STEM Conference, October 27–29, 2022, in San Juan, Puerto Rico.

PNNL researchers use machine learning and data analytics to assist with detection of nuclear proliferation and nuclear material trafficking.

New research makes molecular-level calculations of water faster and easier.

PNNL experts in nuclear forensics helped lead laboratories around the world through a rigorous test involving nuclear materials.

New research shows that compressing quantum circuits decreases noise and increases the accuracy of quantum calculations.

Tiffany Kaspar’s work has advanced the discovery and understanding of oxide materials, helping develop electronics, quantum computing, and energy production. She strives to communicate her science to the public.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.

Xantheas awarded a visiting fellowship from the International Center for Advanced Studies of Energy Conversion in Germany.

Structural changes in heavy water occur at different temperatures than in standard water.

The size of the alkali metal within the material influences the crystallization pathway.

PNNL researchers utilized the Peeters-Devreese-Soldatov formulation to improve the accuracy of calculations for quantum chemistry.

A comprehensive understanding of the electronic structure of uranyl ions provides insight into the chemistry of nuclear waste and uranium separation technologies.

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

Scott Chambers creates layered structures of thin metal oxide films and studies their properties, creating materials not found in nature. He will soon move his instrumentation and research to the new Energy Sciences Center.

PNNL physicist Bruce Kay, global leader in supercooled water research, prepares for move to Energy Sciences Center.