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

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.

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 research team from Pacific Northwest National Laboratory used machine reasoning to schedule scientific workflows while guaranteeing quality of service (QoS).

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

Replacing commercial acid with acidic waste enables researchers to improve nickel extraction efficiency, lower projected costs, and improve process economics.

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.

Studying a series of rare earth element compounds revealed differences in their magnetic behavior that will be leveraged for separations.

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

The Scientific Discovery through Advanced Computing institute will focus on making scientific machine learning accessible to domain scientists.

An approach combining multiple theories increases the accuracy of quantum-based simulations without increasing computational demands.

IDREAM researchers uncovered how dimeric complexes control how aluminum hydroxide minerals dissolve.

Hydrogen preferentially inserts at grain boundaries between interconnected chains of palladium nanoparticles, which have a lower energy barrier for hydrogen incorporation into the material.

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

This achievement earned DIMPLES a Best Paper award at the ACM International Conference on Supercomputing 2025.