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 paper by PNNL researchers has been chosen as one of 32 NIEHS Papers of the Year—a top 1% honor in the research field.

PNNL Biomedical Scientist Geremy Clair has taken on new roles as an editor for two journals; Frontiers In Cellular And Infection Microbiology and Frontiers In Molecular Biosciences.

Silicone wristbands could be more convenient option for collecting exposure data.

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

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.

The virus that causes COVID-19 takes over the body’s fat-processing system and boosts cellular triglycerides as it causes disease.

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.

Study highlights microbiome’s role in regulating xenobiotic metabolism.

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

Studying MERS-CoV may lead to better treatments for a host of respiratory illnesses, including the many variants of COVID-19.

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

Simulations reveal advantages of using new model vs. allometric scaling for risk assessment.

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