PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.

The Co-Optimization of Fuels & Engines initiative recently outlined six years of research in a findings and impact report.

Tuning the environment and platinum-group metal allows researchers to control which bonds the catalyst breaks using hydrogen.

Quantum simulators help navigate noise on GPU-based HPC systems.

PNNL researchers utilized the Peeters-Devreese-Soldatov formulation to improve the accuracy of calculations for quantum chemistry.

A comprehensive understanding of the electronic structure of uranyl ions provides insight into the chemistry of nuclear waste and uranium separation technologies.

PNNL researchers worked to decouple the effects that solvents impose on reactions catalyzed in the liquid phase.

A team of researchers developed a simulation approach to identify how atomic structures can affect the phonon transport of energy and information in quantum systems near absolute zero temperatures.

New research finds that reaction rates for cyclic alcohol dehydration increase as ionic strength increases, independent of reaction mechanism.

Local ionic strength within zeolite pores tailors the chemical potential of reacting molecules, leading to high cyclohexanol dehydration activity

Tetranuclear molybdenum sulfide clusters encaged in zeolites mimic the FeMo-cofactor of nitrogenase, offering a new opportunity for improving industrial hydrotreatment processes.

New research uncovers the mechanism of carbon dioxide reduction by metal-O-Fe bonds of single-metal atoms and metal nanoparticles supported by oxidic surfaces.

Characterizing the electron redistribution that allows the binding of molecular nitrogen to the catalytic core of nitrogenase.

A new approach uses CO₂ to favorably co-produce methanol and glycols in a simple one-pot reaction.

Using the connected moments mathematical technique decreases the time and computational power needed for performing quantum computing simulations.

A nanosized metal catalyst directly bonded to a metal-organic framework is active in converting carbon dioxide to methanol.

Scientists at PNNL's Center for Molecular Electrocatalysis (CME) are working to understand the fundamental reactivity of H2 that could contribute to making hydrogen a more widely used fuel source.

Using a bio-inspired design that mimics nature's catalysts-enzymes, researchers at PNNL have designed a rarely seen reversible synthetic catalyst.

At PNNL, scientists have mapped the reaction that turns wind-generated electricity into fuel and the amount of energy needed for each step.

Dr. Morris Bullock and Dr. Monte Helm reviewed the catalysis research at the Center for Molecular Electrocatalysis, where Bullock is the director, in a recent article in Accounts of Chemical Research.