Publications of Dimitrios Maganas

Suturina, E. A.; Nehrkorn, J.; Zadrozny, J. M.; Liu, J.; Atanasov, M.; Weyhermüller, T.; Maganas, D.; Hill, S.; Schnegg, A.; Bill, E.; Long, J. R.; Neese, F. Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)₄]^2– Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and Ab Initio Electronic Structure Calculations. Inorganic Chemistry 2017, 56, 3102–3118.

Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F. Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 2016, 7, 4207–4212.

Maganas, D.; Trunschke, A.; Schlögl, R.; Neese, F. A Unified View on Heterogeneous and Homogeneous Catalysts through a Combination of Spectroscopy and Quantum Chemistry. Faraday Discussions 2016, 188, 181–197.

Suturina, E. A.; Maganas, D.; Bill, E.; Atanasov, M.; Neese, F. Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co^II(XR)₄]^2– Single Molecule Magnets: An Ab Initio Ligand Field Study. Inorganic Chemistry 2015, 54, 9948–9961.

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 Ni^IISe₄ Coordination Complex. Journal of the American Chemical Society 2015, 137, 12923–12928.

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.

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.

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.

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.

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.

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.

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-[Ni^II{(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.

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.

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.