Publikationen von Dimitrios Maganas

Zeitschriftenartikel (31)

2015
Zeitschriftenartikel
Suturina, E. A.; Maganas, D.; Bill, E.; Atanasov, M.; Neese, F. Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2– Single Molecule Magnets: An ab Initio Ligand Field Study. Inorganic Chemistry 2015, 54, 9948–9961.
Zeitschriftenartikel
Jiang, S.-D.; Maganas, D.; Levesanos, N.; Ferentinos, E.; Haas, S.; Thirunavukkuarasu, K.; Krzystek, J.; Dressel, M.; Bogani, L.; Neese, F.; Kyritsis, P. Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex. Journal of the American Chemical Society 2015, 137, 12923–12928.
Zeitschriftenartikel
Atanasov, M.; Aravena, D.; Suturina, E.; Bill, E.; Maganas, D.; Neese, F. First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets. Coordination Chemistry Reviews 2015, 289-290, 177–214.
2014
Zeitschriftenartikel
Maganas, D.; Kristiansen, P.; Duda, L.-C.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F. Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2. The Journal of Physical Chemistry C 2014, 118, 20163–20175.
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, 204101.
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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