Publications

Journal Article (2)

2013
Journal Article
Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A Combined DFT and Restricted Open-Shell Configuration Interaction Method Including Spin-Orbit Coupling: Application to Transition Metal L-Edge X-Ray Absorption Spectroscopy. The Journal of Chemical Physics 2013, 138, 204101.
Journal Article
Manganas, D.; Roemelt, M.; Hävecker, M.; Trunschke, A.; Knop-Gericke, A.; Schlögl, R.; Neese, F. 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 2013, 15, 7260–7276.
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