Delivering an integrated quantum-mechanical and experimental perspective on the effects of both intrinsic and externally applied electric fields at atomic-scale interfaces.

Isotopically layered water films and slow heating enable diffusion tracking.

A team combined experiments and theory to predict the collective properties of electrolyte solutions.

The first measurement of the proton diffusion constant at cryogenic temperatures provides insights into the mechanism of proton movement in supercooled water.

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.

A streamlined informatics workflow that automatically processes complex data and provides the locations of double bonds in lipids.

Hi-C metagenomics-informed phage-host infection networks detected in soil pre- and post-drying.

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

Metabolomics analysis revealed differences in metabolome profiles for two distinct modes of fungal wood decay.

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.

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

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.

Data from increasingly complex mass spectrometry instruments met with adaptable data analysis solution.

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.

New study elucidates the complex relaxation kinetics of supercooled water using a pulsed laser heating technique at previously inaccessible temperatures.