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

The NNSA Office of Defense Programs recognized efforts of a team that made sure a $100 million basic ordering agreement was awarded and approved on time.

Katalenich was selected to attend the Grainger Foundation Frontiers of Engineering 2023 Symposium—an honor given to only 100 early-career engineers annually.

PNNL researchers outline open problems in different scientific areas in the Journal of Combinatorics.

Adam Attarian led a new panel session, titled National Labs and the GEOINT Mission, at the GEOINT 2023 Symposium, held May 21–24, 2023.

PNNL and The University of Texas at El Paso expand their premier partnership to include the Cyber Halo Innovation Research Program.

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.

To overcome high-performance computing bottlenecks, a research team at PNNL proposed using graph theory, a mathematical field that explores relationships and connections between a number, or cluster, of points in a space.

Researchers have knitted together three large databases of information to help cybersecurity experts detect and prevent attacks.

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.

Methods review suggests ways to use artificial intelligence and machine learning to handle missing data when integrating two or more omics approaches.

Research.com ranked PNNL joint appointee George Karniadakis as one of the top mathematicians in the world.

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

Vrabie co-organized the 2022 Workshop on Artificial Intelligence for Isotope R&D and Production for the Department of Energy Isotope Program.

Deep learning helps make predictions on the effects of the El Niño-Southern Oscillation on river flows more accurate.

PNNL welcomes new joint appointments to expand the research productivity and scientific impact of both PNNL and the university partners, broadening the base of expertise at each institution and helping to build interdisciplinary teams.

Artificial intelligence may help humans and computers work together to monitor materials that could be used to make weapons.

PNNL researchers combined deep operator networks with spectral methods to efficiently and accurately solve complex equations.

The Building and Environment journal named Drgoňa’s co-authored work one of 2022’s best papers.

Exploring why some brains are more resilient to the impact of Alzheimer’s disease could lead to improved diagnoses, treatment and prevention.