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.

Varying environmental conditions enabled researchers to quantitatively control the dissolution of metal oxide nanorods.

Highly precise and controllable single-atom catalysts are affected by reaction conditions, which can alter the bonding around the atoms and the activity.

PNNL and University of Texas at El Paso leverage partnership and joint appointment program for a laboratory directed research and development project.

PNNL’s ARENA test bed analyzes how electrical cables degrade in extreme environments and how nondestructive examination inspection technologies can detect and locate damage.

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.

Irradiated boehmite nanoplatelets form smaller aggregates and have a rougher surface than non-irradiated platelets.

Water affects the intermediates present on the surface of a metal oxide catalyst during ketonization.

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.

Combining peptoids and carbon nanotube porins creates a new class of stable membranes with potential applications in separations science.

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

A PNNL-developed computational framework accurately predicts the thermomechanical history and microstructure evolution of materials designed using solid phase processing, allowing scientists to custom design metals with desired properties.

Hydrogen bonding and proton transfer control the identity and reactivity of molecules in highly concentrated and alkaline aluminate solutions.

Cesar Moriel from University of Texas at El Paso will be interning at the PNNL over the summer as part of the Energy Environment Diversity Internship Program.

Within zeolite pores, rates of alcohol dehydration increase with ionic strength until reaching a maximum and then decreasing.

Researchers combined crystallographic data and computational studies to investigate plutonium-ligand bonding within a hybrid material construct.

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.

In a water-containing system, the open circuit potential stabilizes positively charged species and lowers the energy barrier of the reaction.

A review article led by researcher Jade Holliman explores the different classes of metamaterials, from the underlying fundamental science to potential applications.

Researchers developed a machine learning model that can analyze chemical reactions as they happen in an electron microscope.