Publikationen von Frank Neese

Zeitschriftenartikel (598)

2003
Zeitschriftenartikel
Neese, F.: Correlated ab initio calculation of electronic g-tensors using a sum over states formulation. Chemical Physics Letters 380 (5-6), S. 721 - 728 (2003)
Zeitschriftenartikel
Herebian, D.; Wieghardt, K. E.; Neese, F.: Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes:  Correlated Ab Initio and Density Functional Investigation of [Ni(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society 125 (36), S. 10997 - 11005 (2003)
Zeitschriftenartikel
Slep, L. D.; Neese, F.: Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition 42 (26), S. 2942 - 2945 (2003)
Zeitschriftenartikel
Herebian, D.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K.: Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal−Metal Bonds. Journal of the American Chemical Society 125 (30), S. 9116 - 9128 (2003)
Zeitschriftenartikel
Neese, F.: Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory. The Journal of Chemical Physics 118 (9), S. 3939 - 3948 (2003)
Zeitschriftenartikel
Gosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]2, [Fe(gma)(py)]·py, [Fe(gma)(CN)]1-/0, [Fe(gma)I], and [Fe(gma)(PR3)n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination. Journal of the American Chemical Society 125 (5), S. 1293 - 1308 (2003)
Zeitschriftenartikel
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)
2002
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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)
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 30 (4), S. 649 - 653 (2002)
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 41 (16), S. 4295 - 4303 (2002)
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 124 (27), S. 8152 - 8162 (2002)
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 41 (13), S. 3444 - 3456 (2002)
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 269 (4), S. 1287 - 1292 (2002)
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 124 (4), S. 602 - 614 (2002)
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 115 (24), S. 11080 - 11096 (2001)
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 40 (17), S. 4191 - 4198 (2001)
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