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.

Across the United States, organic carbon concentration imposes a primary control on river sediment respiration, with additional influences from organic matter chemistry.

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

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

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

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.

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.