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

PNNL chemical engineer Mariefel Olarte shares passion for mentoring students and the next-generation workforce.

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.

Tuning the environment of supported palladium atoms with hydrogen treatment enhances their catalytic activity.

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

A switchable single-atom catalyst is activated in the presence of surface intermediates and reverts to its stable inactive form when the reaction is completed.

A cross-institutional team of scientists developed PeakQC, a new software tool for automated quality control of mass spectrometry data.

Increasing the concentration of ions in zeolite micropores leads to a significant increase in the rate of acid catalyzed reactions.

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

Electronic modifications from hydrogen spillover onto the oxide support increase the activity of single-atom rhodium catalysts.

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.

A team of researchers from Pacific Northwest National Laboratory and the Environmental Molecular Sciences Laboratory developed a new and flexible software tool called “Advanced Spectra PCA Toolbox.”

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.