Zeitschriftenartikel (623)
2008
Zeitschriftenartikel
Neese, F. Definition of Magneto‐Structural Correlations for the MnII Ion. Chemistry – A European Journal 2008, 14, 6498–6509.
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Pantazis, D. A.; ; ; Neese, F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation 2008, 4, 908–919.
Zeitschriftenartikel
Neese, F. 2,3,5,6-Tetrafluorophenylnitren-4-yl: Electron Paramagnetic Resonance Spectroscopic Characterization of a Quartet-Ground-State Nitreno Radical. Journal of the American Chemical Society 2008, 130, 4396–4403.
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Zein, S.; ; ; ; ; ; ; Lubitz, W.; Neese, F.; Messinger, J. Focusing the view on nature's water-splitting catalyst. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences 2008, 363, 1167–1177.
Zeitschriftenartikel
Neese, F. First-principles calculations of magnetic circular dichroism spectra. The Journal of Chemical Physics 2008, 128, 114117.
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Zeitschriftenartikel
Neese, F. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra. Inorganica Chimica Acta 2008, 361, 965–972.
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Wennmohs, F.; Neese, F. A comparative study of single reference correlation methods of the coupled-pair type. Chemical Physics 2008, 343, 217–230.
Zeitschriftenartikel
Neese, F.; ; ; ; ; Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry. Inorganic Chemistry 2008, 47, 439–447.
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Zein, S.; ; Lubitz, W.; Neese, F. A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry 2008, 47, 134–142.
2007
Zeitschriftenartikel
Benisvy, L.; ; ; ; ; ; ; Neese, F.; Bothe, E.; ; Insights into the nature of the hydrogen bonding of ·Tyr272 in apo-galactose oxidase. Journal of Inorganic Biochemistry 2007, 101, 1859–1864.
Zeitschriftenartikel
Neese, F. Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions. Molecular Physics 2007, 105, 2507–2514.
Zeitschriftenartikel
Neese, F. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. The Journal of Chemical Physics 2007, 127, 164112.
Zeitschriftenartikel
Neese, F. Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. The Journal of Chemical Physics 2007, 127, 164319.
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Zeitschriftenartikel
Neese, F. Double-hybrid density functional theory for excited electronic states of molecules. The Journal of Chemical Physics 2007, 127, 154116.
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Zeitschriftenartikel
Chlopek, K.; Muresan, N.; Neese, F.; Wieghardt, K. Electronic Structures of Five‐Coordinate Complexes of Iron Containing Zero, One, or Two π‐Radical Ligands: A Broken‐Symmetry Density Functional Theoretical Study. Chemistry – A European Journal 2007, 13, 8390–8403.
Zeitschriftenartikel
Neese, F. Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals. Molecular Physics 2007, 105, 2049–2071.
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Aliaga-Alcade, N.; Bill, E.; Mienert, B.; ; ; ; ; Wieghardt, K.; Neese, F. Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations. Journal of the American Chemical Society 2007, 129, 11053–11060.
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Zeitschriftenartikel
Muresan, N.; ; Weyhermüller, T.; Neese, F.; Wieghardt, K. Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)2]z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study. Inorganic Chemistry 2007, 46, 5327–5337.
Zeitschriftenartikel
Neese, F. Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide MnII Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory. Inorganic Chemistry 2007, 46, 4905–4916.
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Zeitschriftenartikel
Neese, F.; ; ; ; Synthesis and Spectroscopic Characterization of Copper(II)−Nitrito Complexes with Hydrotris(pyrazolyl)borate and Related Coligands. Inorganic Chemistry 2007, 46, 3916–3933.
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