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.

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

PNNL researchers are exploring the kinds of flicker waveforms that the eye and brain can detect, seeking to understand the different visual and non-visual effects that result.

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.

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.

GUV can reduce transmission of airborne disease while reducing energy use and carbon emissions. But fulfilling that promise depends on having accurate and verifiable performance data.

Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.