Publications of Dimitrios Maganas

Journal Article (29)

2015
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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
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.
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.
2012
Journal Article
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
Journal Article
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
Journal Article
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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