Publications of Frank Neese

Journal Article (574)

2003
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
Neese, F. Prediction and Interpretation of the 57Fe Isomer Shift in Mössbauer Spectra by Density Functional Theory. Inorganica Chimica Acta 2002, 337, 181–192.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
Neese, F. Theoretical Study of Ligand Superhyperfine Structure. Application to Cu(II) Complexes. The Journal of Physical Chemistry A 2001, 105, 4290–4299.
Journal Article
Neese, F. Configuration Interaction Calculation of Electronic g Tensors in Transition Metal Complexes. International Journal of Quantum Chemistry 2001, 83, 104–114.
2000
Journal Article
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.
Journal Article
Neese, F. Approximate Second-Order SCF Convergence for Spin Unrestricted Wavefunctions. Chemical Physics Letters 2000, 325, 93–98.
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