Publikationen von Dimitrios Maganas

Zeitschriftenartikel (27)

2014
Zeitschriftenartikel
Maganas, D.; DeBeer, S.; Neese, F. Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids. Inorganic Chemistry 2014, 53, 6374–6385.
Zeitschriftenartikel
Maganas, D.; Roemelt, M.; Weyhermüller, T.; Blume, R.; Hävecker, M.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F. 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 2014, 16, 264–276.
2013
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2012
Zeitschriftenartikel
Maganas, D.; Krzystek, J.; Ferentinos, E.; Whyte, A. M.; Robertson, N.; Psycharis, V.; Terzis, A.; Neese, F.; Kyritsis, P. Investigating Magnetostructural Correlations in the Pseudooctahedral trans-[NiII{(OPPh2)(EPPh2)N}2(sol)2] Complexes (E = S, Se; sol = DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry. Inorganic Chemistry 2012, 51, 7218–7231.
2011
Zeitschriftenartikel
Maganas, D.; Sottini, S.; Kyritsis, P.; Groenen, E. J. J.; Neese, F. Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4 Complexes, Using Density Functional Theory and Correlated ab initio Methods. Inorganic Chemistry 2011, 50, 8741–8754.
2010
Zeitschriftenartikel
Maganas, D.; Grigoropoulos, A.; Staniland, S. S.; Chatziefthimiou, S. D.; Harrison, A.; Robertson, N.; Kyritsis, P.; Neese, F. Tetrahedral and Square Planar Ni[(SPR2)2N]2 complexes, R = Ph & iPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization. Inorganic Chemistry 2010, 49, 5079–5093.
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