Publikationen
Zeitschriftenartikel (22)
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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Zeitschriftenartikel
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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Zeitschriftenartikel
Sinnecker, S.; ; ; Ye, S.; ; Neese, F.; Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant. Journal of the American Chemical Society 2007, 129, 6168–6179.
Zeitschriftenartikel
Petrenko, T.; Wieghardt, K.; Neese, F. Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions 2007, 2007, 1552–1566.
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Zeitschriftenartikel
Neese, F.; The Catalytic Mn2+ Sites in the Enolase−Inhibitor Complex: Crystallography, Single-Crystal EPR, and DFT Calculations. Journal of the American Chemical Society 2007, 129, 4240–4252.
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Zeitschriftenartikel
Wennmohs, F.; Ye, S.; Neese, F. Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology 2007, 11, 134–141.
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Zeitschriftenartikel
Neese, F.; ; Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications. The Journal of Chemical Physics 2007, 126, 124115.
Zeitschriftenartikel
Ray, K.; ; ; Wieghardt, K.; Neese, F. Description of the Ground‐State Covalencies of the Bis(dithiolato) Transition‐Metal Complexes from X‐ray Absorption Spectroscopy and Time‐Dependent Density‐Functional Calculations. Chemistry – A European Journal 2007, 13, 2783–2797.
Zeitschriftenartikel
Kokatam, S.; Ray, K.; Pap, J.; Bill, E.; ; ; ; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Square-Planar Gold Complexes Containing Two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato Ligands: [Au(2L)2]1+/0/1-/2-. A Combined Experimental and Computational Study. Inorganic Chemistry 2007, 46, 1100–1111.
Zeitschriftenartikel
Neese, F.; ; ; Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities. Coordination Chemistry Reviews 2007, 251, 288–327.
Zeitschriftenartikel
Neese, F. First-principles calculation of nuclear resonance vibrational spectra. Hyperfine Interactions 2007, 175, 165–174.
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