Publikationen von F. Neese

Zeitschriftenartikel (566)

2002
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Epel, B.; Slutter, C. S.; Neese, F.; Kroneck, P. M. H.; Zumft, W. G.; Pecht, I.; Farver, O.; Lu, Y.; Goldfarb, D. Electron-Mediating CuA Centers in Proteins:  A Comparative High Field 1H ENDOR Study. Journal of the American Chemical Society 2002, 124, 8152–8162.
Zeitschriftenartikel
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 [FeLPr(NO)]. Inorganic Chemistry 2002, 41, 3444–3456.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
2001
Zeitschriftenartikel
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.
Zeitschriftenartikel
Grapperhaus, C. A.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of [MnVN(cyclam−acetato)]PF6. A Combined Experimental and DFT Study. Inorganic Chemistry 2001, 40, 4191–4198.
Zeitschriftenartikel
Neese, F. Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 2001, 105, 4290–4299.
Zeitschriftenartikel
Neese, F. Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 2001, 83, 104–114.
2000
Zeitschriftenartikel
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.
Zeitschriftenartikel
Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters 2000, 325, 93–98.
Zeitschriftenartikel
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 CuA 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.
Zeitschriftenartikel
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.
1999
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
1998
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Neese, F.; Kappl, R.; Hüttermann, J.; Zumft, W. G.; Kroneck, P. M. H. Probing the ground state of the purple mixed valence CuA 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.
1997
Zeitschriftenartikel
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.
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