Publikationen von Frank Neese

Neese, F.: Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. Current Opinion in Chemical Biology 7 (1), S. 125 - 135 (2003)

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 124 (39), S. 11737 - 11745 (2002)

Neese, F.: Prediction and interpretation of the ⁵⁷Fe isomer shift in Mössbauer spectra by density functional theory. Inorganica Chimica Acta 337, S. 181 - 192 (2002)

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 124 (36), S. 10810 - 10822 (2002)

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 362 (1-2), S. 170 - 178 (2002)

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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 4191 - 4198 (2001)

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

Neese, F.: Configuration interaction calculation of electronic g tensors in transition metal complexes. International Journal of Quantum Chemistry 83 (3-4), S. 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), S. 11703 - 11724 (2000)

Neese, F.: Approximate second-order SCF convergence for spin unrestricted wavefunctions. Chemical Physics Letters 325 (1-3), S. 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), S. 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), S. 235 - 350 (2000)