Publikationen
Zeitschriftenartikel (4)
2018
Zeitschriftenartikel
Neese, F.; Maganas, D. Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems. Journal of Chemical Theory and Computation 2018, 14, 4320–4334.
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Zeitschriftenartikel
Chantzis, A.; ; Maganas, D.; ; Neese, F. Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation 2018, 14, 3686–3702.
Zeitschriftenartikel
Maganas, D.; ; Bill, E.; Neese, F. Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry 2018, 57, 6421–6438.
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Zeitschriftenartikel
Maganas, D.; DeBeer, S.; Neese, F. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry A 2018, 122, 1215–1227.