Publications of Frank Neese
All genres
Journal Article (598)
2006
Journal Article
Berry, J. F.; Bill, E.; ; Neese, F.; Weyhermüller, T.; Wieghardt, K. Effect of N-Methylation of Macrocyclic Amine Ligands on the Spin State of Iron(III): A Tale of Two Fluoro Complexes. Inorganic Chemistry 2006, 45, 2027–2037.
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Neese, F.; ; Hättig, C. Theoretische Chemie 2005. Nachrichten aus der Chemie 2006, 54, 276–281.
Journal Article
Neese, F.; Electronic Structure of Binuclear Mixed Valence Copper Azacryptates Derived from Integrated Advanced EPR and DFT Calculations. Journal of the American Chemical Society 2006, 128, 2017–2029.
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Sinnecker, S.; ; ; ; Neese, F. Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS). The Journal of Physical Chemistry A 2006, 110, 2235–2245.
Journal Article
Neese, F. The Yandulov/Schrock Cycle and the Nitrogenase Reaction: Pathways of Nitrogen Fixation Studied by Density Functional Theory. Angewandte Chemie International Edition 2006, 45, 196–199.
2005
Journal Article
Neese, F.; ; ; ; ; Modulation of the Electronic Structure and the Ni–Fe Distance in Heterobimetallic Models for the Active Site in [NiFe]Hydrogenase. Proceedings of the National Academy of Sciences of the United States of America 2005, 102, 18280–18285.
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Neese, F.; ; ; ; Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes: Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-. Journal of the American Chemical Society 2005, 127, 16713–16722.
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Neese, F.; ; ; NosX Function Connects to Nitrous Oxide (N2O) Reduction by Affecting the CuZ Center of NosZ and its Activity in Vivo. FEBS Letters 2005, 579, 4605–4609.
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Benisvy, L.; ; Bothe, E.; ; ; ; ; Neese, F. Phenoxyl Radicals Hydrogen‐Bonded to Imidazolium: Analogues of Tyrosyl D. of Photosystem II: High‐Field EPR and DFT Studies. Angewandte Chemie International Edition 2005, 44, 5314–5317.
Journal Article
Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Electronic Structure of Square Planar Bis(Benzene-1,2-Dithiolato)Metal Complexes [M(L)2]z (z = 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au): An Experimental, Density Functional, and Correlated Ab Initio Study. Inorganic Chemistry 2005, 44, 5345–5360.
Journal Article
Piligkos, S.; Bill, E.; Neese, F.; A Vertebrate-Type Ferredoxin Domain in the Na+-Translocating NADH Dehydrogenase from Vibrio Cholerae. The Journal of Biological Chemistry 2005, 280, 22560–22563.
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Aliaga-Alcade, N.; ; Mienert, B.; Bill, E.; Wieghardt, K.; Neese, F. The Geometric and Electronic Structure of [(Cyclam‐Acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition 2005, 44, 2908–2912.
Journal Article
Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Square Planar Vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry 2005, 44, 3636–3656.
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Sinnecker, S.; Neese, F.; Lubitz, W. Dimanganese Catalase—Spectroscopic Parameters from Broken-Symmetry Density Functional Theory of the Superoxidized MnIII/MnIV State. Journal of Biological Inorganic Chemistry 2005, 10, 231–238.
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Neese, F.; Spin Density Distribution in Five- and Six-Coordinate Iron(II)−Porphyrin NO Complexes Evidenced by Magnetic Circular Dichroism Spectroscopy. Inorganic Chemistry 2005, 44, 2570–2572.
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Schöneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.
Journal Article
Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F. Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry 2005, 44, 2245–2254.
Journal Article
Neese, F.; ; ; ; Spectroscopy of Non-Heme Iron Thiolate Complexes: Insight into the Electronic Structure of the Low-Spin Active Site of Nitrile Hydratase. Inorganic Chemistry 2005, 44, 1826–1836.
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Neese, F.; ; ; ; Determination of the g-Tensors and Their Orientations for Cis,Trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations. Inorganic Chemistry 2005, 44, 1290–1301.
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