Establishing how electronic redistribution, protonation, and solvent rearrangement are coupled during a proton-coupled electron transfer process.

Five PNNL innovations earned 2026 R&D 100 Awards for advances in biotechnology, manufacturing, critical minerals, and nuclear security.

New software enables the study of nuclear quantum effects in large, condensed phase systems up to 10× faster than traditional methods.

A new report highlights a public workshop hosted by the National Academies Forum on Microbial Threats and features PNNL's Lauren Charles and the AI-Driven One Health Security program.

Integrating new functions into a genome-scale model enabled researchers to simulate and experimentally validate viral hijacking pathways.

Scientists provide a guide for the rational application of continuum descriptions of fluid flows based on interfacial chemistry.

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.

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.