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

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

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.

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.

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.

Xantheas was one of four professors in 2021/2022 to be selected by the Göttingen Academy of Sciences and Humanities for this award.

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

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

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.

Scientists have taken a key step toward harnessing a form of AI known as deep reinforcement learning to protect computer networks.

Samantha Erwin was one of six speakers during the Careers Using Mathematics panel at the Nebraska Conference for Undergraduate Women in Mathematics.

The work by the team at PNNL takes a critical step in leveraging ML to accelerate advanced manufacturing R&D, specifically for manufacturing techniques without access to efficient, first-principles simulations.

For a second year in a row, doctoral intern Jack Watson was awarded the Student Merit Award by the Society for Risk Analysis and the Resilience Analysis Specialty group.

HiSVSIM enables large-scale quantum simulations through graph partitioning.