Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, cut trial-and-error, reduce waste, and speed the development of safer, ...

The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes ...

When materials are compressed, their atoms are forced into unusual arrangements that do not normally exist under everyday ...

Nanoscale science, engineering, and technology, often referred to simply as "nanotechnology," is the understanding, characterization, and control of matter at the scale of nanometers, the dimension of ...