Publikationen

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 2024, 128, 5041–5053.

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 2024, 63, 7386–7400.

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 2024, 26, 6277–6291.

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.

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.

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.

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.

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.

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

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.

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 2020, 152, 114107.

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.

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 .

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.

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.

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.

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.

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.

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.

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 MoVO_x. Chemical Science 2017, 8, 6338–6353.