Switching a pendant nitrogen to phosphorous leads to an accelerated rate of carbon dioxide hydrogenation to methanol.

A new algorithmic approach breaks apart large quantum problems into smaller subproblems, enabling quantum simulation of more complex systems.

Researchers discovered that frustrated electric forces drive a novel precipitation pathway called microphase separation and identified a precursor intermediate state of ordered ion networks.

Separating quantum circuit wiring from molecular data allows researchers to more efficiently perform quantum simulations

Demonstrated that cathodic potential accelerates aqueous phase benzaldehyde hydrogenation.

Amine functionalized graphene oxide yields laminates with an enhanced capacity to adsorb rare earth elements, improved water transport, and greater stability for effective membrane-based separation of critical minerals.

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

By selectively stabilizing either a right- or left-handed helical pose of its substrate, an enzyme tunes the final product.

Research provided definitive spectroscopic characterization, reactivity, and deactivation of a reactive monomeric diphosphine-copper hydride intermediate.

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

Protein and water environments set the overall redox scale of iron-sulfur clusters, but local coordination geometry fine-tunes the final potential.

New theoretical framings of quantum dynamics enable better quantum-based simulation of molecular systems and dynamics.

Chiral nanotubes facilitate the direction-specific diffusion of carbon dioxide to be faster than nitrogen gas.

A newly published custom collection of glass formulas for nuclear waste vitrification — developed and validated by PNNL over the past three years — was made possible in that timeframe with AI tools, including a PNNL machine learning model.

An international research team deployed AI-powered computing to solve important chemical structures for energy applications using NVIDIA hardware.

A suite of new modeling methods gives researchers better tools to predict molecular behavior inside cavities.

The Hanford Site is now immobilizing radioactive waste in glass: a process known as vitrification. PNNL contributed 60 years of materials science expertise—and is providing operational support—to help the nation meet this cleanup milestone.

Localized gradients in magnetic fields have long-range effects on the concentration of rare earth ions in solution, facilitating field-driven extraction of critical minerals.

Mystery of how important aluminum minerals form and dissolve solved with materials science and advanced imaging studies.

Nanosize platelets of an aluminum material slide and join in a staggered orientation to form larger crystals.