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.

Chromium cations better adapt to changes in oxygen stoichiometry than iron cations.

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.

Using interfacial charge transfer to control cation charges in oxide superlattices offers insights for designing functional heterostructures.

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.

Calcium carbonate mineralization occurs through a multi-step process that begins with a dense liquid phase.

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

A newly funded project will develop the fundamental understanding of phenomena that underpin material properties important for quantum applications.

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.

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

Fully identifying what controls nanocrystal assembly requires incorporating non-traditional forces into models.

Researchers show how satellite observations from the MODerate Resolution Imaging Spectroradiometer and CloudSat radar can be used to constrain the ACI radiative forcing that is linked to droplet collection in marine liquid clouds.