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.

PNNL has developed a next-generation electrical resistivity tomography system for DOE that uses E4D software and AI-enhanced modeling to produce real-time subsurface images that help guide environmental remediation decisions.

RemPlex 2025 Global Summit on Environmental Remediation attendees share knowledge about cleanup and monitoring of complex sites worldwide; more than 100 presentations are posted online.

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.

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 first direct molecular-scale evidence of the temperature-driven transformation of the coordination environment of ytterbium at geologically relevant conditions.

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

Trace amounts of iron and chromium can incorporate into gibbsite, affecting how the mineral dissolves.

Properly identifying iodoplumbate species that are present and stable in a perovskite precursor solution is vital. New research offers insight into reactivity and dynamical processes in solution and the chemical properties of precursors.

A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations.