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

A team of researchers at PNNL designed and constructed an atmospheric chamber to simulate the fate of volatile and semivolatile radioisotopes.

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.

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.

Led by PNNL, the new Cathode-Electrolyte Interphase Consortium has been launched, involving 10 national laboratories and 10 universities.

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

Variations in burn severity are a key control on the chemical constituents of dissolved organic matter delivered to streams within a single burn perimeter.

A PNNL innovation uses steam to recover heat from the high-temperature reactor effluent in the HTL process, substantially reducing the propensity for fouling and potentially reducing costs.

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

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

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

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

PNNL researchers discovered a faster, more economical method to verify the amount of biofuel in mixtures of bio and fossil fuel.

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

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.

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

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