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

PNNL researchers developed a new computational workflow to study day-to-night gene expression dynamics of cyanobacterium in real time.

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.

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.

Researchers at PNNL are asking: how compatible, exactly, is hydrogen fuel with the existing natural gas pipeline network?

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

Understanding molecular modifications of proteins in the red yeast could help scientists re-engineer the organism’s phenotype.

Delivering an integrated quantum-mechanical and experimental perspective on the effects of both intrinsic and externally applied electric fields at atomic-scale interfaces.

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

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.

Isotopically layered water films and slow heating enable diffusion tracking.

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.

Continued studies will deepen scientists’ understanding of virus-host interactions at the molecular level and also pave the way for developing better drugs to fight emerging viruses.

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

CO2 separation is key for natural gas purification, but conventional techniques are high-emission processes. New research reveals a novel, doubly segmented, CO2-selective membrane that increases CO2 permeability and reduces emissions.

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

A team combined experiments and theory to predict the collective properties of electrolyte solutions.