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.

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.

PNNL researchers have found yet another way to turn trash into treasure: using algal biochar, a waste production from hydrothermal liquefaction, as a supplementary material for cement.

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

Researchers have developed the first coastal transport model for microplastics to understand how particles move in waterways and coastal currents.

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

This research helps predict how coastal forests will respond to future sea level changes which is crucial for protecting these ecosystems.

The Coastal Observations, Mechanisms, and Predictions Across Systems and Scales: Field, Measurements, and Experiments project established a network of observational field sites across Chesapeake Bay and western Lake Erie.

Due to their inherent variability and complexity over space and time, scientists are challenged to understand the complex interactions among soil, vegetation, and water along coastal terrestrial-aquatic interfaces.

This study characterized above- and below-ground properties to explore the spatial heterogeneity of the terrestrial aquatic interface ecosystem within the Chesapeake Bay area and evaluate the major drivers of soil respiration.

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.