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

Increasing concentrations of ions slows the rate of particle aggregation in boehmite suspensions.

PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all.

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.

Molecular simulations highlight the key interactions between mineral surfaces and organic matter that lead to carbon stabilization in soils.

CACTUS provides AI-powered cheminformatics for autonomous science.

New IDREAM research explores the effects of electrolyte species on boehmite nanoparticle aggregation in legacy wastes.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design.

This study evaluated the sensitivity of multiple geophysical methods to measure and evaluate the spatiotemporal variability of select soil properties across terrestrial–aquatic interfaces.

Researchers integrated field measurements, lab experiments, and model simulations to study oxygen consumption dynamics in soils along a coastal gradient.

This research explores how changes in groundwater levels affect the chemistry of underground water, especially in areas where land meets water, like wetlands.

Proton shuffling in hydrated nicotine at low temperatures occurs via a Grotthuss mechanism, identified through experimental and computational work.

The 2024 State of the Science Report on environmental effects of marine renewable energy research has been released.

The Delaware River Basin is projected to experience a regional increase in flood severity under future climate scenarios.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.

The atomic-level distribution of nickel and cobalt in forsterite depends on the concentration of the different elements.

The Heat Pump Water Heater Installation Tool, developed at PNNL, has been released by the Department of Energy for public use.

A recent study suggests a higher global mean precipitation increase and narrows the uncertainty range.

The study found that the way a fire burns (in open air versus in an oven in a controlled lab setting) can greatly change the leftover materials (char or charcoal) and how they interact in the environment.