Publications of Frank Neese

Bachler, V.; Olbrich, G.; Neese, F.; Wieghardt, K.: Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o-Semiquinonato Type Ligands. Inorganic Chemistry 41 (16), pp. 4179 - 4193 (2002)

Rudolf, M.; Einsle, O.; Neese, F.; Kroneck, P. M. H.: Pentahaem cytochrome c nitrite reductase: reaction with hydroxylamine, a potential reaction intermediate and substrate. Biochemical Society Transactions 30 (4), pp. 649 - 653 (2002)

Sun, X.; Chun, H.; Hildenbrand, K.; Bothe, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: o-Iminobenzosemiquinonato(1−) and o-Amidophenolato(2−) Complexes of Palladium(II) and Platinum(II):  A Combined Experimental and Density Functional Theoretical Study. Inorganic Chemistry 41 (16), pp. 4295 - 4303 (2002)

Epel, B.; Slutter, C. S.; Neese, F.; Kroneck, P. M. H.; Zumft, W. G.; Pecht, I.; Farver, O.; Lu, Y.; Goldfarb, D.: Electron-Mediating Cu_A Centers in Proteins:  A Comparative High Field ¹H ENDOR Study. Journal of the American Chemical Society 124 (27), pp. 8152 - 8162 (2002)

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 41 (13), pp. 3444 - 3456 (2002)

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 269 (4), pp. 1287 - 1292 (2002)

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 124 (4), pp. 602 - 614 (2002)

Neese, F.: Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree–Fock and Kohn–Sham theory. The Journal of Chemical Physics 115 (24), pp. 11080 - 11096 (2001)

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 40 (17), pp. 4191 - 4198 (2001)

Neese, F.: Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 105 (17), pp. 4290 - 4299 (2001)

Neese, F.: Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 83 (3-4), pp. 104 - 114 (2001)

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 122 (47), pp. 11703 - 11724 (2000)

Neese, F.: Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters 325 (1-3), pp. 93 - 98 (2000)

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 267 (5), pp. 1368 - 1381 (2000)

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 100 (1), pp. 235 - 350 (2000)

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 38 (21), pp. 4854 - 4860 (1999)

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 38 (8), pp. 1847 - 1865 (1999)

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 37 (26), pp. 6568 - 6582 (1998)

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 120 (49), pp. 12829 - 12848 (1998)

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 3 (2), pp. 53 - 67 (1998)