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.

Klickitat Valley Health's fuel cell and microgrid project boosts rural healthcare, enhancing energy resilience and sustainability for social equity.

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.

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

Data from SOSAT web tool informs site selection and management for the subsurface injection of captured carbon dioxide.

To improve our ability to “see” into the subsurface, scientists need to understand how different mineral surfaces respond to electrical signals at the molecular scale.

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.

A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.

New research informs the development of foundational models for computational chemistry through hardware-software co-design.