Tests show which low-cost 3D method best matches field measurements to minimize errors in mapping headwaters.

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.

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.

PNNL researchers developed a new computational workflow to study day-to-night gene expression dynamics of cyanobacterium in real time.

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

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