Directionally biased electrostatic interactions are the key to significantly tuning the reduction potential of iron/sulfur clusters.

Researchers at PNNL studied the effects of high temperatures and ionizing radiation on tungsten heavy alloys.

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.

RemPlex and IAEA convene international leaders to tackle recruitment and retention in complex environmental cleanup efforts.

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.

PNNL researchers co-organized a workshop on fusion commercialization with partners from industry and academia

A new database allows researchers to connect lattice parameters and composition in olivine.

New methodology can evaluate the potential for carbon storage and critical mineral recovery in undercharacterized geological settings.

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.

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

PNNL researchers studied the microstructure of lithium silicates under emulated fusion conditions.

ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts.