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First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

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author: Axel Knop-Gericke  Michael Hävecker  Annette Trunschke  Dimitrios Maganas  Michael Roemelt  Frank Neese  Robert Schlögl 

Publication date 2013
Language English
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