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

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

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

A team from PNNL contributed several articles to the Domestic Preparedness Journal showcasing recent efforts to explore the emergency management and artificial intelligence research and development landscape.

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

RemPlex and IAEA convene international leaders to tackle recruitment and retention in complex environmental cleanup efforts.

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.

Pyrocumulonimbus clouds are increasing in frequency as large wildfires become more prevalent in a warming climate. These clouds can inject smoke particles into the atmosphere, where they can remain suspended for several months.

Using numerical simulations to reproduce the laboratory experiments, this study reveals that liquid droplets are present near the bottom surface, which warms and moistens the air in the chamber.

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

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

PNNL staff in the Artificial Intelligence and Data Analytics division were recognized by the TSA’s Innovation Task Force (ITF) for their contributions to cloud capabilities, development strategies, and smart management of cloud resources.

Researchers found that in a future where the Great Plains are 4 to 6 degrees Celsius (°C) warmer as projected in a high-emission scenario, these storms could bring three times more intense rainfall.

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

In the latest issue of the Domestic Preparedness Journal, Ashley Bradley and Kristin Omberg share how new research is shedding light on the scientific and technological challenges with detecting fentanyl.