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.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

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

Developing a new scheme to more efficiently solve quantum chemistry problems.

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.

In a new approach, quantum flow algorithms are used to simulate many-body systems on quantum computers and effectively describe chemical processes.

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

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 theoretical study identified multiple interactions that affect the performance of redox-active metal oxides for potential electrochemical separation and quantum computing applications.

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

A new approach broadens the reach of quantum computers to previously challenging systems.

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.

Quantum simulators help navigate noise on GPU-based HPC systems.

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.