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 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.

PNNL addresses vulnerabilities interconnected to operational technologies by improving cybersecurity with targeted tools and trainings.

Connecting energy generation, electricity storage, and using sensors and control software to track load, including precommercial market marine energy generation technologies.

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.

A new patent-pending technology can quickly identify refrigerant leakage in heating, cooling, and refrigeration systems.

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.

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.

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

The size of graphene oxide sheets affects the ability of assembled membranes and adsorbents to separate rare earth elements.