Fluorinated compounds in the last decade were applied as photothermo-refractive glasses, high-stress lubricants, and pharmaceutical drugs due to their good mechanical properties and biocompatibility. Although fluorinated materials are largely employed, the possibility of predicting new structures was limited by the impossibility to use density functional theory (DFT) to describe interatomic ...

Computational methods are increasingly used to support interpreting, assigning and predicting the solid-state nuclear resonance magnetic spectra of materials. Currently, density functional theory is seen to achieve a good balance between efficiency and accuracy in solid-state chemistry. To be specific, density functional theory allows the assignment of signals in nuclear resonance magnetic spectra ...