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

Researchers created the first open-source database of exotic materials eyed for use in quantum applications.

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.

Xantheas was one of four professors in 2021/2022 to be selected by the Göttingen Academy of Sciences and Humanities for this award.

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.

Iron-based fertilizer may stimulate plankton to pull carbon dioxide from the ocean, driving a carbon-negative process.

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.

Some rocks can potentially convert injected carbon dioxide into more stable solid minerals. A new review article explores what scientists know about the atom-by-atom process.

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.

Parallel graph neural networks identify protein-ligand 3-D structural interactions to aid in protein function prediction and drug discovery.

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