A suite of new modeling methods gives researchers better tools to predict molecular behavior inside cavities.

Secretary Wright visited PNNL's campus in Richland, Washington, late last year to meet with innovators in chemistry, biology, computing, and more.

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.

Distributed science is thriving at PNNL, where scientists share data and collaborate with researchers around the world to increase the impact of the work.

A closed-loop workflow brings together digital and physical frameworks to advance high-throughput experimentation on redox-active molecules in flow batteries.

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.

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.

PNNL scientist James Stegen and an international team of collaborators recently published a comprehensive review of variably inundated ecosystems (VIEs).

More than 25,000 participants from industry, government, academia, and the public attended the event.

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.

Scientists are reviewing the current science of the mechanism and structural dynamics of methyl coenzyme-M reductase, an enzyme involved in biological methane conversion.