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Keywords:

  • ab initio calculations;
  • lone pairs;
  • solid-state structures;
  • structure elucidation
Thumbnail image of graphical abstract

Randomness helps: Ab initio calculations were used to conduct global searches for local minima on the energy landscape of GeF2 to predict stable configurations that can serve as targets for solid-state synthesis. The approach is able to reproduce reasonable structures showing lone pair effects without recourse to any preinformation.