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.

IDREAM researchers use fast force mapping to provide insights into the boehmite interfacial solution structure.

Researchers achieved the complete assignment of the infrared spectrum of a hydronium-water “magic number” cluster reported in Science in 2004.

A team of researchers developed a simulation approach to identify how atomic structures can affect the phonon transport of energy and information in quantum systems near absolute zero temperatures.

Theoretical work shows that an important natural iron source can be described as a nanoscale composite of different, but experimentally indistinguishable, structures.

PNNL researchers developed a way to produce accurate simulations of complex physical systems using renormalized approximations across multiple scales

Hypergraphs can more faithfully identify important genes in complex immune responses.

New mathematical tools developed at PNNL hold promise to transform the way we operate and defend complex cyber-physical systems, such as the power grid.

Predictive models indicate cells regulate enzyme activity to maintain liquid center.