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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
Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop‐Gericke, Robert Schlögl, Frank Neese (2013). 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. Physical Chemistry Chemical Physics, 15(19), pp. 7260-7260, DOI: 10.1039/c3cp50709b.
Article169 days agoL-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz
Dimitrios Maganas, Michael Roemelt, Thomas Weyhermüller, Raoul Blume, Michael Hävecker, Axel Knop‐Gericke, Serena DeBeer, Robert Schlögl, Frank Neese (2013). L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics, 16(1), pp. 264-276, DOI: 10.1039/c3cp52711e.
Article169 days ago