Establishing how electronic redistribution, protonation, and solvent rearrangement are coupled during a proton-coupled electron transfer process.

New software enables the study of nuclear quantum effects in large, condensed phase systems up to 10× faster than traditional methods.

Scientists provide a guide for the rational application of continuum descriptions of fluid flows based on interfacial chemistry.

Delivering an integrated quantum-mechanical and experimental perspective on the effects of both intrinsic and externally applied electric fields at atomic-scale interfaces.

Isotopically layered water films and slow heating enable diffusion tracking.

A team combined experiments and theory to predict the collective properties of electrolyte solutions.

The first measurement of the proton diffusion constant at cryogenic temperatures provides insights into the mechanism of proton movement in supercooled water.

PNNL chemical engineer Mariefel Olarte shares passion for mentoring students and the next-generation workforce.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

Francesca Pierobon holds a joint appointment with UW and WSU to advance low-carbon technologies.

Research at PNNL and the University of Texas at El Paso are addressing computational challenges of thinking beyond the list and developing bioagent-agnostic signatures to assess threats.

Researchers investigated how stable nanoparticle suspensions form using facet engineering on hematite nanoparticles, demonstrating that controlling the faceting of nanoparticles can effectively maintain particle dispersity.

An initiative from Washington State University and Snohomish County leaders is aiming to make Paine Field a nexus for testing and improving sustainable aviation fuels made from non-petroleum materials.

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

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.

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