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.

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.

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.

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.

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

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 approach broadens the reach of quantum computers to previously challenging systems.

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.

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

A process developed at PNNL that converts biomass and waste into a chemical intermediate or into gasoline, diesel, and jet fuel is available for commercial licensing.

A new simple and scalable synthesis produces nanoparticle assemblies that can perform catalytic hydrogen sensing at room temperature for the first time.

A study that combined experiments and theory showed how model enzymes control challenging reactions involving highly reactive carbocations.

By decreasing the amount of precious metal in a catalyst, the system increased its efficiency and selectivity for breaking apart plastics.