Researchers created a methodology to design custom network topologies that improve the execution time for scientific applications.

PNNL’s DataLife tool analyzes and identifies bottlenecks in scientific workflows.

1-propanol converts from a monomer into a trimer at aluminum sites within zeolite pores.

Ripples demonstration will take place at the DOE booth at the International Conference for High Performance Computing, Networking, Storage, and Analysis.

Scientists at PNNL were awarded nearly $12 million to better understand pathogens, how they spread, and how to prepare the nation against future outbreaks.

Studying single crystal reactions provides molecular-level insight into catalytic processes.

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

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

ExaGO, a power grid simulation and optimization platform developed at PNNL is the first of its kind to run on Frontier.

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

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

Newly developed models can help rapidly optimize systems to meet the need for rapidly deployable commercial carbon capture.

A new system can convert common plastics into valuable fuel molecules.

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

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

A new deep learning approach allows researchers to rapidly analyze three-dimensional representations of multi-component catalysts.

Where molybdenum dopants sit within catalytic material affects catalysis at a mechanistic level.

Using electrocatalysis offers a different path for reactions involving polar groups.

New research makes molecular-level calculations of water faster and easier.

Researchers isolated a molecular copper hydride monomer for the first time.