IDREAM scientists capture electronic response to ionization.

IDREAM research shows the size of cations in highly concentrated nitrite solutions affects the production of radicals.

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.

Differences in water interactions lead to two gibbsite dissolution pathways modulated by solution acidity.

Irradiation in a sodium hydroxide solution increases the dissolution rate and particle roughness of gibbsite compared to dry irradiation.

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

IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.

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.

Irradiated boehmite nanoplatelets form smaller aggregates and have a rougher surface than non-irradiated platelets.

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

The work by the team at PNNL takes a critical step in leveraging ML to accelerate advanced manufacturing R&D, specifically for manufacturing techniques without access to efficient, first-principles simulations.

Researchers identified a new intermediate phase that forms during the crystallization of hydrated aluminum-containing salts.

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

Combining multiple experimental techniques allowed researchers to observe the early stages of oxidation in a model material.

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

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

Different sized helium cavities that form after ion irradiation are unevenly distributed in a ductile-phase toughened tungsten composite.

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

IDREAM researchers assess the potential of photon-in/photon-out XFEL techniques to explore early time reaction steps and ultimately improve nuclear waste processing strategies.

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