Li, M.; Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; Blum, N.; Sellmann, D.; Wieghardt, K. Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)] (L = 1-Alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane, X = Cl, CH₃O, CN, NO). The S = 1/2 ⇌ S = 3/2 Spin Equilibrium of [FeL^Pr(NO)]. Inorganic Chemistry 2002, 41, 3444–3456.

Steuber, J.; Rufibach, M.; Fritz, G.; Neese, F.; Dimroth, P. Inactivation of the Na⁺‐translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen species. European Journal of Biochemistry 2002, 269, 1287–1292.

Davis, M. I.; Orville, A. M.; Neese, F.; Zaleski, J. M.; Lipscomb, J. D.; Solomon, E. I. Spectroscopic and Electronic Structure Studies of Protocatechuate 3,4-Dioxygenase:  Nature of Tyrosinate−Fe(III) Bonds and Their Contribution to Reactivity. Journal of the American Chemical Society 2002, 124, 602–614.

Neese, F. Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The Journal of Chemical Physics 2001, 115, 11080–11096.

Grapperhaus, C. A.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of [Mn^VN(cyclam−acetato)]PF₆. A Combined Experimental and DFT Study. Inorganic Chemistry 2001, 40, 4191–4198.

Neese, F. Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 2001, 105, 4290–4299.

Neese, F. Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 2001, 83, 104–114.

Neese, F.; Zaleski, J. M.; Zaleski, K. L.; Solomon, E. I. Electronic Structure of Activated Bleomycin:  Oxygen Intermediates in Heme versus Non-Heme Iron. Journal of the American Chemical Society 2000, 122, 11703–11724.

Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters 2000, 325, 93–98.

Charnock, J. M.; Dreusch, A.; Körner, H.; Neese, F.; Nelson, J.; Kannt, A.; Michel, H.; Garner, C. D.; Kroneck, P. M. H.; Zumft, W. G. Structural investigations of the Cu_A centre of nitrous oxide reductase from Pseudomonas stutzeri by site‐directed mutagenesis and X‐ray absorption spectroscopy. European Journal of Biochemistry 2000, 267, 1368–1381.

Solomon, E. I.; Brunold, T. C.; Davis, M. I.; Kemsley, J. N.; Lee, S.-K.; Lehnert, N.; Neese, F.; Skulan, A. J.; Yang, Y.-S.; Zhou, J. Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 2000, 100, 235–350.

Neese, F.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal−Ligand Covalency. Inorganic Chemistry 1999, 38, 4854–4860.

Neese, F.; Solomon, E. I. MCD C-Term Signs, Saturation Behavior, and Determination of Band Polarizations in Randomly Oriented Systems with Spin S ≥ 1/2. Applications to S = 1/2 and S = 5/2. Inorganic Chemistry 1999, 38, 1847–1865.

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.

Farrar, J. A.; Grinter, R.; Neese, F.; Nelson, J.; Thomson, A. J. The electronic structure of the mixed-valence copper dimer [Cu₂{N(CH₂CH₂N=CHCH=NCH₂CH₂)₃N}]³⁺. Journal of the Chemical Society, Dalton Transactions 1997, 1997, 4083–4088.

Solomon, E. I.; Zhou, J.; Neese, F.; Pavel, E. G. New insights from spectroscopy into the structure/function relationships of lipoxygenases. Chemistry & Biology 1997, 4, 795–808.

Farrar, J. A.; Neese, F.; Lappalainen, P.; Kroneck, P. H. M.; Saraste, M.; Zumft, W. G.; Thomson, A. J. The Electronic Structure of Cu_A:  A Novel Mixed-Valence Dinuclear Copper Electron-Transfer Center. Journal of the American Chemical Society 1996, 118, 11501–11514.

Neese, F.; Zumft, W. G.; Antholine, W. E.; Kroneck, P. M. H. The Purple Mixed-Valence Cu_A Center in Nitrous-oxide Reductase:  EPR of the Copper-63-, Copper-65-, and Both Copper-65- and [¹⁵N]Histidine-Enriched Enzyme and a Molecular Orbital Interpretation. Journal of the American Chemical Society 1996, 118, 8692–8699.