Publications of Dimitrios Manganas

Journal Article (29)

2022
Journal Article
Foglia, N. O.; Manganas, D.; Neese, F.: Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects. The Journal of Chemical Physics 157 (8), 084120 (2022)
Journal Article
Shafei, R.; Maganas, D.; Strobel, P. J.; Schmidt, P. J.; Schnick, W.; Neese, F.: Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective. Journal of the American Chemical Society 144 (18), pp. 8038 - 8053 (2022)
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 16 (11), pp. 6950 - 6967 (2020)
Journal Article
Sanakis, Y.; Krzystek, J.; Maganas, D.; Grigoropoulos, A.; Ferentinos, E.; Kostakis, M. G.; Petroulea, V.; Pissas, M.; Thirunavukkuarasu, K.; Wernsdorfer, W. et al.; 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 59 (18), pp. 13281 - 13294 (2020)
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 59 (31), pp. 12965 - 12975 (2020)
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 152 (11), 114107 (2020)
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 58 (14), pp. 9303 - 9315 (2019)
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 150 (10), 104106 (2019)
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 141 (7), pp. 2814 - 2824 (2019)
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 14 (8), pp. 4320 - 4334 (2018)
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 14 (7), pp. 3686 - 3702 (2018)
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 57 (11), pp. 6421 - 6438 (2018)
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 122 (5), pp. 1215 - 1227 (2018)
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 56 (19), pp. 11819 - 11836 (2017)
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 8 (9), pp. 6338 - 6353 (2017)
Journal Article
Suturina, E. A.; Nehrkorn, J.; Zadrozny, J. M.; Liu, J.; Atanasov, M.; Weyhermüller, T.; Maganas, D.; Hill, S.; Schnegg, A.; Bill, E. et al.; 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 56 (5), pp. 3102 - 3118 (2017)
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 7 (20), pp. 4207 - 4212 (2016)
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 188, pp. 181 - 197 (2016)
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 54 (20), pp. 9948 - 9961 (2015)
Journal Article
Jiang, S.-D.; Maganas, D.; Levesanos, N.; Ferentinos, E.; Haas, S.; Thirunavukkuarasu, K.; Krzystek, J.; Dressel, M.; Bogani, L.; Neese, F. et al.; Kyritsis, P.: Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex. Journal of the American Chemical Society 137 (40), pp. 12923 - 12928 (2015)
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