Publikationen von Dimitrios Maganas

Zeitschriftenartikel (28)

2022
Zeitschriftenartikel
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), S. 8038 - 8053 (2022)
2020
Zeitschriftenartikel
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), S. 6950 - 6967 (2020)
Zeitschriftenartikel
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), S. 13281 - 13294 (2020)
Zeitschriftenartikel
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), S. 12965 - 12975 (2020)
Zeitschriftenartikel
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
Zeitschriftenartikel
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), S. 9303 - 9315 (2019)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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), S. 2814 - 2824 (2019)
2018
Zeitschriftenartikel
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), S. 4320 - 4334 (2018)
Zeitschriftenartikel
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), S. 3686 - 3702 (2018)
Zeitschriftenartikel
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), S. 6421 - 6438 (2018)
Zeitschriftenartikel
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), S. 1215 - 1227 (2018)
2017
Zeitschriftenartikel
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), S. 11819 - 11836 (2017)
Zeitschriftenartikel
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), S. 6338 - 6353 (2017)
Zeitschriftenartikel
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), S. 3102 - 3118 (2017)
2016
Zeitschriftenartikel
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), S. 4207 - 4212 (2016)
Zeitschriftenartikel
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, S. 181 - 197 (2016)
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 54 (20), S. 9948 - 9961 (2015)
Zeitschriftenartikel
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), S. 12923 - 12928 (2015)
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 289-290, S. 177 - 214 (2015)
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