Publikationen von Frank Neese

Zeitschriftenartikel (559)

2003
Zeitschriftenartikel
Neese, F. A spectroscopy oriented configuration interaction procedure. The Journal of Chemical Physics 2003, 119, 9428–9443.
Zeitschriftenartikel
Neese, F. Correlated ab initio calculation of electronic g-tensors using a sum over states formulation. Chemical Physics Letters 2003, 380, 721–728.
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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 2003, 125, 10997–11005.
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Slep, L. D.; Neese, F. Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition 2003, 42, 2942–2945.
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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 2003, 125, 9116–9128.
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 2003, 118, 3939–3948.
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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 2003, 125, 1293–1308.
Zeitschriftenartikel
Neese, F. Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. Current Opinion in Chemical Biology 2003, 7, 125–135.
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 2002, 124, 11737–11745.
Zeitschriftenartikel
Neese, F. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory. Inorganica Chimica Acta 2002, 337, 181–192.
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 2002, 124, 10810–10822.
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 2002, 362, 170–178.
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 2002, 41, 4179–4193.
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.
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