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.

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

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

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.

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.

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

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.

IDREAM scientists capture electronic response to ionization.

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

IDREAM research shows the size of cations in highly concentrated nitrite solutions affects the production of radicals.