A novel electrode functionalization strategy enables efficient removal of toxic heavy metals from wastewater.

A poem inspired by radioactive tank waste—“Can a Scientist Dream it Alone?”—was awarded first place in the Department of Energy’s Poetry of Science Art Contest.

The first study modeling the mechanism of hydrated electron formation from aqueous iodide.

PNNL is honoring its postdoctoral researchers as part of the fourteenth annual National Postdoc Appreciation Week with seven profiles of postdocs from around the Laboratory.

A new review describes the insights that may be gained into important electrochemical processes using ion soft landing.

PNNL and University of Texas at El Paso leverage partnership and joint appointment program for a laboratory directed research and development project.

Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

Research from PNNL and the University of Washington demonstrates the extension of the MBE for periodic systems and its use to decompose the lattice energies of different ice polymorphs.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

A combined experimental and computational approach showed that the hydration shell of hydroxide has a four-coordinate binding.

Combining peptoids and carbon nanotube porins creates a new class of stable membranes with potential applications in separations science.

New research makes molecular-level calculations of water faster and easier.

New research shows that compressing quantum circuits decreases noise and increases the accuracy of quantum calculations.

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

A new perspective article discusses how integrating carbon dioxide capture and conversion in solvents can lead to cheaper and more efficient carbon management systems.

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

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

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

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

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