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.

Catalysts that efficiently transfer hydrogen for storage in organic hydrogen carriers are key for more sustainable generation and use of hydrogen. New research identifies activity descriptors that can accelerate novel catalyst development.

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.

PNNL is supporting the Department of Homeland Security Science and Technology Directorate's Chemical Security Analysis Center in improving capabilities to enhance detection and analysis of chemical threats.

A new report highlights the results of an assessment PNNL conducted of field-portable detection products used by first responders to detect illicit substances like fentanyl in the field.

PNNL is one of the founding partners of the Trillion Parameter Consortium, which was formed to create reliable generative AI models.

1-propanol converts from a monomer into a trimer at aluminum sites within zeolite pores.

A team of researchers from PNNL provided technical knowledge and support to test a suite of techniques that detect genetically modified bacteria, viruses, and cells.

PNNL researchers are key contributors to GAO report

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

Studying single crystal reactions provides molecular-level insight into catalytic processes.

Highly precise and controllable single-atom catalysts are affected by reaction conditions, which can alter the bonding around the atoms and the activity.

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.

The ChemSpace Tool, when fully developed, is intended to divide chemical space into three subsets: the detectable space, the identifiable space, and the region that includes compounds that are not detectable or identifiable.

Water affects the intermediates present on the surface of a metal oxide catalyst during ketonization.

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.

Newly developed models can help rapidly optimize systems to meet the need for rapidly deployable commercial carbon capture.