Publications
Journal Article (4)
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 2020, 16, 6950–6967.
Journal Article
Maganas, D.; ; ; ; ; ; ; ; Neese, F.; 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.
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Journal Article
Maganas, D.; 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.
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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 2020, 152, 114107.