A study that combined experiments and theory showed how model enzymes control challenging reactions involving highly reactive carbocations.

By decreasing the amount of precious metal in a catalyst, the system increased its efficiency and selectivity for breaking apart plastics.

The size and concentration of ions influences the aggregation behavior of solutions of boehmite.

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

PNNL researchers design an artificial intelligence-guided electron microscope in a Laboratory Directed Research and Development study.

The size of the alkali metal within the material influences the crystallization pathway.

Structural changes in heavy water occur at different temperatures than in standard water.

Providing a perspective on the importance of integrating experimental work with theory and simulations when designing new carbon capture solvents.

Performing a network analysis of forces between particles reveals new insight into shear induced thinning and thickening in non-Newtonian fluids.

Ionic liquids bound to thin layers of graphene oxide produces more selective and efficient multi-layer membranes for water filtration.

IDREAM researchers show that high concentrations of sodium hydroxide significantly impact the molecular and macroscale properties of sodium nitrite solutions.

Under high temperature conditions, hematite nanocrystals change shape to expose the (001) facet and attach to form one-dimensional chains regardless of their initial structure.

Researchers in the IDREAM Energy Frontier Research Center unearth new defects during gibbsite crystallization using a multi-instrument approach.

Surface characterization allows researchers to explore the compatibility between different solvent-membrane combinations.

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

Using size-tunable ionic liquid clusters make electrochemical separations more efficient.

Newly determined energy transfer mechanisms help identify how water releases from and damages irradiated interfaces.

Developing an understanding of how water breaks apart after radiation exposure.

IDREAM researchers use fast force mapping to provide insights into the boehmite interfacial solution structure.

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