IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.

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.

Irradiated boehmite nanoplatelets form smaller aggregates and have a rougher surface than non-irradiated platelets.

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.

Hydrogen bonding and proton transfer control the identity and reactivity of molecules in highly concentrated and alkaline aluminate solutions.

Researchers identified a new intermediate phase that forms during the crystallization of hydrated aluminum-containing salts.

The amount of radiation in a system influences how fast aggregated boehmite particles dissolve.

PNNL research, featured on the cover of two science journals, describes advancements in using Raman spectrometry for Hanford Site nuclear waste remediation.

Simulations show that pH influences boehmite nanoparticle structure and sorption ability.

Developing a new understanding of the structure of natrophosphate, a complex mineral found in radioactive tank waste at the Hanford Site, by integrating experimental techniques.

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.

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.

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.

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