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.

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

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

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

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.

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

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.

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

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

Nanoscale domains of magnetically susceptible critical materials encounter enhanced magnetic interactions under external magnetic fields, providing a promising new avenue for separations.

A new peptoid force field better predicts the cis/trans equilibrium of peptoids in multiple solvents.

A new approach combining computational processes enables the more accurate simulation of nuclear quantum effects in molecular systems.

Researchers at PNNL are asking: how compatible, exactly, is hydrogen fuel with the existing natural gas pipeline network?

After isolating copper hydride monomers, researchers identified the mechanistic details of catalyst aggregation and cluster formation.