Developing a new scheme to more efficiently solve quantum chemistry problems.

The low-temperature breakdown of polyolefins is driven by carbenium ions generated from chloroaluminate ionic liquids.

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.

PNNL’s Center for Cloud Computing is addressing challenges in data management and hybrid cloud solutions with industry and academic partnerships.

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.

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.

In a recent publication in Nature Communications, a team of researchers presents a mathematical theory to address the challenge of barren plateaus in quantum machine learning.

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.