Blar i Institutt for fysikk på forfatter "Åstrand, Per-Olof"
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Surface and bulk properties of chromium oxide: Implications for reduction by methane
Skjelbred, Kristin Marie; Åstrand, Per-Olof; Støvneng, Jon Andreas; Andersson, Stefan (Journal article; Peer reviewed, 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 ...