A new peptoid force field better predicts the cis/trans equilibrium of peptoids in multiple solvents.

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.

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.

High-resolution hydrodynamic-sediment modeling shows that inundation, suspended sediment concentration in the Amazon River, and floodplain hydrodynamics drive sediment deposition in Amazonian floodplains.

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

This study used historical data, remote sensing, and aquatic sensors to measure how far wildfire impacts propagated through the watershed after the 2022 Hermit’s Peak/Calf Canyon fire, New Mexico’s largest wildfire in history.

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

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

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.

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

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

Directionally biased electrostatic interactions are the key to significantly tuning the reduction potential of iron/sulfur clusters.

A new study led by PNNL researcher TC Chakraborty provides some answers about how irrigated agricultural land near cities affects urban heat stress.

Developing a new scheme to more efficiently solve quantum chemistry problems.