New research reveals enhanced CO2 transport across a polyether ether ketone membrane and water-lean solvent interface

Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.

IDREAM research shows that keeping only the most important two- and three-body terms in reactive force fields can decrease computational cost by one order of magnitude, while preserving satisfactory accuracy.

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.

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

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.

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

A combined experimental and modeling study shows that electronic interactions direct how a metal-organic framework grows.

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.

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

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.

PNNL researchers created a model that helps materials scientists not only predict what is, but what could be.

The size of the alkali metal within the material influences the crystallization pathway.

Providing a perspective on the importance of integrating experimental work with theory and simulations when designing new carbon capture solvents.

PNNL researchers utilized the Peeters-Devreese-Soldatov formulation to improve the accuracy of calculations for quantum chemistry.