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.

A combined experimental and theoretical study identified multiple interactions that affect the performance of redox-active metal oxides for potential electrochemical separation and quantum computing applications.

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.

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

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.

A new approach broadens the reach of quantum computers to previously challenging systems.

HiSVSIM enables large-scale quantum simulations through graph partitioning.

PNNL joint appointee Auroop Ganguly uses data science to study the impacts of climate change.

A new web-based tool provides easy-to-understand progress metrics and other data about groundwater cleanup sites overseen by the DOE Office of Environmental Management.

Launching a premier partnership, PNNL and the University of Texas El Paso (UTEP) signed a memorandum of agreement on UTEP’s campus on October 6.

SEA-CROGS is one of four Mathematical Multifaceted Integrated Capability Centers selected for support by the Department of Energy.

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.

PNNL researchers teamed up with SambaNova to enhance artificial intelligence for scientific computing.

New research from PNNL results in faster and more accurate variational quantum algorithm training.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.