Researchers from Pacific Northwest National Laboratory created and embedded a physics-informed deep neural network that can learn as it processes data.

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.

This study profiled the 24-hour rhythmicity in bile salt hydrolase enzyme activity using simple fluorescence assay and the results showed that this rhythmicity is influenced by feeding patterns of the host.

New research from PNNL and Washington State University collaborators connects the microbiome in the gut to circadian rhythms, suggesting a role for the microbiome as an internal regulator.

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.

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.

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.

Study highlights microbiome’s role in regulating xenobiotic metabolism.

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.