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.

PNNL researchers will pursue both fundamental and applied projects with this support from the Department of Energy

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

Hydrogen atoms released and trapped in irradiated gibbsite are destabilized by synthetic-precursor residuals.

Combining cold spray deposition and friction stir processing for a more efficient route to oxide dispersion strengthened steel.

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 studied the boundary precipitation of tungsten heavy alloys in an extended high temperature irradiation environment

When exposed to a sufficiently high dose of ionizing radiation, gibbsite and boehmite are less susceptible to dehydration-induced breakdown.