Publications

Journal Article (27)

2020
Journal Article
Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F. Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 2020, 16, 6950–6967.
Journal Article
Sanakis, Y.; Krzystek, J.; Maganas, D.; Grigoropoulos, A.; Ferentinos, E.; Kostakis, M. G.; Petroulea, V.; Pissas, M.; Thirunavukkuarasu, K.; Wernsdorfer, W.; Neese, F.; Kyritsis, P. Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 2020, 59, 13281–13294.
Journal Article
Castillo, R. G.; Henthorn, J. T.; McGale, J.; Maganas, D.; DeBeer, S. Kβ X‐Ray Emission Spectroscopic Study of a Second‐Row Transition Metal (Mo) and Its Application to Nitrogenase‐Related Model Complexes. Angewandte Chemie International Edition 2020, 59, 12965–12975.
Journal Article
Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F. Mechanism of L2,3-Edge x-Ray Magnetic Circular Dichroism Intensity from Quantum Chemical Calculations and Experiment—A Case Study on V(IV)/V(III) Complexes. The Journal of Chemical Physics 2020, 152.
2019
Journal Article
Dittmer, A.; Izsák, R.; Neese, F.; Manganas, D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry 2019, 58, 9303–9315.
Journal Article
Maganas, D.; Kowalska, J. K.; Nooijen, M.; DeBeer, S.; Neese, F. Comparison of Multireference Ab Initio Wavefunction Methodologies for X- Ray Absorption Edges: A Case Study on [Fe(II/III)Cl4]2-/1- Molecules. The Journal of Chemical Physics 2019, 150.
Journal Article
Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society 2019, 141, 2814–2824.
2018
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
2017
Journal Article
Maganas, D.; DeBeer, S.; Neese, F. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-Ray Emission Spectra: A Case Study. Inorganic Chemistry 2017, 56, 11819–11836.
Journal Article
Kubas, A.; Noak, J.; Trunschke, A.; Schlögl, R.; Neese, F.; Maganas, D. A Combined Experimental and Theoretical Spectroscopic Protocol for Determination of the Structure of Heterogeneous Catalysts: Developing the Information Content of the Resonance Raman Spectra of M1 MoVOx. Chemical Science 2017, 8, 6338–6353.
Journal Article
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.
2016
Journal Article
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.
Journal Article
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.
2015
Journal Article
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.
Journal Article
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.
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.
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