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 ...