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.

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.

Spectroscopic experiments reveal significant variations in the electronic structures of actinide tetrafluorides despite their nearly identical crystal structures.

A new study connects microscopic molecular-level descriptions with properties of a liquid at the macroscopic scale.

Combining transition state theory with Marcus theory provides insight into the fundamental processes of proton transfer in water.