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.

Research at PNNL and the University of Texas at El Paso are addressing computational challenges of thinking beyond the list and developing bioagent-agnostic signatures to assess threats.

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.

This is the first time a flow battery with 24-hour discharge capacity will be deployed and tested in a field environment.

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

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

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.

Microbes that were previously frozen in soils are becoming more active. This study demonstrates the diverse RNA viral communities found in thawed permafrost.

A new version of the Department of Energy’s Technical Resilience Navigator allows users to prioritize resilience solutions based on both risk reduction and emissions impact.

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.

Researchers studied water cycling to assess the achievability of net-zero water usage at military installations in the Pacific Islands.

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