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 ability of a storm-resolving weather model to predict the growth of storms over central Argentina was evaluated with data from the Clouds, Aerosols, and Complex Terrain Interactions (CACTI) field campaign in central Argentina.

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.

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.

Researchers from PNNL and Parallel Works, Inc., applied machine learning methods to predict how much oxygen and nutrients are used by microorganisms in river sediments.

Lakes are important sentinels of climate change and contribute significantly to the emissions of the second most important greenhouse gas—methane.

The rate of conversion of cloud droplets to precipitation, known as the autoconversion rate, remains a major source of uncertainty in characterizing aerosol’s cloud lifetime effects and precipitation in global and regional models.

To assess the impact of observation period and gauge location, model parameters were learned on scenarios using different chunks of streamflow observations.

PNNL's E-COMP initiative is helping unleash American energy innovation with advanced theories, models, and software tools to better operate power systems that rely heavily on high-speed power electronic control.

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.

This study presents an automated method to detect and classify open- and closed-cell mesoscale cellular convection (MCC) using long-term ground-based radar observations.

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.

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

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

Under an optical field, nanoparticle attachment in a model system heavily depends on surface roughness.