• Surface and bulk properties of chromium oxide: Implications for reduction by methane 

      Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan (Peer reviewed; Journal article, 2015)
      A computational method for Cr2O3 and Cr3C2 has been established based on a systematic investigation of functionals, basis sets and corrections for dispersion, self-interaction and relativistic effects. The suggested method ...