Publikationen von Dimitrios Maganas

Shafei, R.; Strobel, P. J.; Schmidt, P. J.; Maganas, D.; Schnick, W.; Neese, F.: A Combined Experimental and Computational Study on the Broadening Mechanism of the Luminescence in Narrow-Band Eu²⁺-Doped Phosphors. The Journal of Physical Chemistry C 129 (2), S. 1495 - 1505 (2025)

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F.: General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers. The Journal of Physical Chemistry A 129 (1), S. 330 - 345 (2025)

Rao, S. V.; Manganas, D.; Sivalingam, K.; Atanasov, M.; Neese, F.: Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions. Inorganic Chemistry 63 (52), S. 24672 - 24684 (2024)

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F.: Restricted Open-Shell Hartree–Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The Journal of Physical Chemistry A 128 (25), S. 5041 - 5053 (2024)

Van Stappen, C.; Van Kuiken, B. E.; Mörtel, M.; Ruotsalainen, K. O.; Maganas, D.; Khusniyarov, M. M.; DeBeer, S.: Correlating Valence and 2p3d RIXS Spectroscopies: A Ligand-Field Study of Spin-Crossover Iron(II). Inorganic Chemistry 63 (16), S. 7386 - 7400 (2024)

Shafei, R.; Strobel, P. J.; Schmidt, P. J.; Maganas, D.; Schnick, W.; Neese, F.: A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu²⁺-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor. Physical Chemistry Chemical Physics 26 (7), S. 6277 - 6291 (2024)

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 159 (8), 084102 (2023)

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 158 (15), 154108 (2023)

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 157 (8), 084120 (2022)

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)

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)

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 [Mn^III{(OPPh₂)₂N}₃] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 59 (18), S. 13281 - 13294 (2020)

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)

Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F.: Mechanism of L_2,3-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)

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)

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)

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)

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)

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)

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)