Publications of Frank Neese
All genres
Journal Article (592)
2003
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
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.
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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
Neese, F.; ; ; 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.
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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
Neese, F.; Pentahaem Cytochrome c Nitrite Reductase: Reaction with Hydroxylamine, a Potential Reaction Intermediate and Substrate. Biochemical Society Transactions 2002, 30, 649–653.
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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
Neese, F.; ; ; ; ; ; Electron-Mediating CuA Centers in Proteins: A Comparative High Field 1H ENDOR Study. Journal of the American Chemical Society 2002, 124, 8152–8162.
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Bonnet, D.; Bill, E.; Neese, F.; Weyhermüller, T.; ; ; 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.
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Journal Article
Neese, F.; Inactivation of the Na+‐Translocating NADH:Ubiquinone Oxidoreductase from Vibrio Alginolyticus by Reactive Oxygen Species. European Journal of Biochemistry 2002, 269, 1287–1292.
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Journal Article
Neese, F.; ; ; 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.
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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
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.
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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.; ; ; 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.
Journal Article
Neese, F.; ; ; ; ; ; 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.
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Journal Article
Neese, F.; ; ; Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews 2000, 100, 235–350.
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