Publikationen von Dimitrios Maganas

Zeitschriftenartikel (31)

2023
Zeitschriftenartikel
Shafei, R.; Hamano, A.; Gourlaouen, C.; Maganas, D.; Takano, K.; Daniel, C.; Neese, F. Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes. The Journal of Chemical Physics 2023, 159, 084102.
Zeitschriftenartikel
Foglia, N.; De Souza, B.; Maganas, D.; Neese, F. Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of Chemical Physics 2023, 158, 154108.
2022
Zeitschriftenartikel
Foglia, N. O.; Maganas, 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 2022, 157, 084120.
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 2022, 144, 8038–8053.
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 2020, 16, 6950–6967.
Zeitschriftenartikel
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.
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 2020, 59, 12965–12975.
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 2020, 152, 114107.
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 2019, 58, 9303–9315.
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 2019, 150, 104106 .
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 2019, 141, 2814–2824.
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 2018, 14, 4320–4334.
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 2018, 14, 3686–3702.
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 2018, 57, 6421–6438.
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 2018, 122, 1215–1227.
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 2017, 56, 11819–11836.
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 2017, 8, 6338–6353.
Zeitschriftenartikel
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
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 2016, 7, 4207–4212.
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 2016, 188, 181–197.
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