Publications

Neese, F.; Solomon, E. I. Calculation of Zero-Field Splittings, g-Values, and the Relativistic Nephelauxetic Effect in Transition Metal Complexes. Application to High-Spin Ferric Complexes. Inorganic Chemistry 1998, 37, 6568–6582.

Neese, F.; Solomon, E. I. Detailed Spectroscopic and Theoretical Studies on [Fe(EDTA)(O₂)]^3-:  Electronic Structure of the Side-on Ferric−Peroxide Bond and Its Relevance to Reactivity. Journal of the American Chemical Society 1998, 120, 12829–12848.

Neese, F.; Kappl, R.; Hüttermann, J.; Zumft, W. G.; Kroneck, P. M. H. Probing the Ground State of the Purple Mixed Valence Cu_A Center in Nitrous Oxide Reductase: a CW ENDOR (X-Band) Study of the ⁶⁵Cu, ¹⁵N-Histidine Labeled Enzyme and Interpretation of Hyperfine Couplings by Molecular Orbital Calculations. Journal of Biological Inorganic Chemistry 1998, 3, 53–67.