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.

Developed a method for selectively anchoring diverse divalent metal cations in zeolites, important for precise control over catalytic materials.

Developed a simple kinetic framework for evaluating catalyst hydride transfer ability.

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

The underlying crystal structure of carbonate surfaces plays a key role in the formation of cobalt mineral structures on these surfaces.

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.

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.

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.

A low-temperature, single-stage catalytic process converts PVC and polyolefin into valuable alkanes.

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

A team independently verified solid-state plutonium signal in nuclear magnetic resonance spectroscopy and acquired new fundamental insights of the physics and chemistry of plutonium dioxide.

A comprehensive investigation provides quantitative data on the interaction between zeolite pores and linear alcohols, with hydroxyl group interactions playing the largest role.

Soil mineral preferentially incorporates rare earth elements based on size, with implications for critical mineral extraction.

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