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.

PNNL researchers design liquid-based porous electrolyte that could transport lithium ions more easily between electrodes, improving battery efficiency.

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.

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.