Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.

Developed with community input, the new Hydropower Vision Roadmap lays out a path to achieve a shared vison for modern hydropower by 2050.

The first study modeling the mechanism of hydrated electron formation from aqueous iodide.

This study profiled the 24-hour rhythmicity in bile salt hydrolase enzyme activity using simple fluorescence assay and the results showed that this rhythmicity is influenced by feeding patterns of the host.

PNNL and University of Texas at El Paso leverage partnership and joint appointment program for a laboratory directed research and development project.

New research from PNNL and Washington State University collaborators connects the microbiome in the gut to circadian rhythms, suggesting a role for the microbiome as an internal regulator.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

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.

A combined experimental and computational approach showed that the hydration shell of hydroxide has a four-coordinate binding.

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.

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

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.

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.