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.

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

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

A new project will produce a database of optimized conditions for efficient, carbon negative recovery of energy-relevant minerals in red mud waste.

A review article examines a decade of work on the atom-scale process of turning carbon dioxide into stable minerals.

Updated flexible software generates and optimizes monitoring programs for detecting potential leaks from geological carbon storage with an enhanced user experience.

A new perspective article discusses how integrating carbon dioxide capture and conversion in solvents can lead to cheaper and more efficient carbon management systems.

The size of the alkali metal within the material influences the crystallization pathway.

Providing a perspective on the importance of integrating experimental work with theory and simulations when designing new carbon capture solvents.

IDREAM researchers use fast force mapping to provide insights into the boehmite interfacial solution structure.

Researchers achieved the complete assignment of the infrared spectrum of a hydronium-water “magic number” cluster reported in Science in 2004.

A team of researchers developed a simulation approach to identify how atomic structures can affect the phonon transport of energy and information in quantum systems near absolute zero temperatures.

Theoretical work shows that an important natural iron source can be described as a nanoscale composite of different, but experimentally indistinguishable, structures.