Publications

Einsle, O.; Messerschmidt, A.; Huber, R.; Kroneck, P. M. H.; Neese, F. Mechanism of the Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase. Journal of the American Chemical Society 2002, 124, 11737–11745.

Neese, F. Prediction and Interpretation of the ⁵⁷Fe Isomer Shift in Mössbauer Spectra by Density Functional Theory. Inorganica Chimica Acta 2002, 337, 181–192.

Lehnert, N.; Neese, F.; Ho, R. Y. N.; Que Jr., L.; Solomon, E. I. Electronic Structure and Reactivity of Low-Spin Fe(III)−Hydroperoxo Complexes:  Comparison to Activated Bleomycin. Journal of the American Chemical Society 2002, 124, 10810–10822.

Neese, F.; Olbrich, G. Efficient Use of the Resolution of the Identity Approximation in Time-Dependent Density Functional Calculations with Hybrid Density Functionals. Chemical Physics Letters 2002, 362, 170–178.

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 2002, 41, 4179–4193.

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 2002, 30, 649–653.

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 2002, 41, 4295–4303.

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 2002, 124, 8152–8162.

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.; Solomon, E. I. Interpretation and Calculation of Spin‐Hamiltonian Parameters in Transition Metal Complexes. In Magnetism: Molecules to Materials IV: Nanosized Magnetic Materials; Miller, J. S., Drillon, M., Eds.; Miller, J. S., Drillon, M., Series Eds.; Wiley VCH Verlag GmbH & Co.. KGaA: Weinheim, 2002; pp 345–466.