Publications

Kubas, A.; Verkamp, M.; Vura-Weis, J.; 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.

Chantzis, A.; Kowalska, J. K.; Maganas, D.; DeBeer, S.; 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.

van Stappen, C.; Maganas, D.; DeBeer, S.; Bill, E.; Neese, F. Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry 2018, 57, 6421–6438.

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.