Publikationen von Frank Neese
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Zeitschriftenartikel (598)
2007
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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Zeitschriftenartikel
Neese, F. Fragmentation of the (Cyclam‐acetato)iron Azide Cation in the Gas Phase. European Journal of Inorganic Chemistry 2007, 2007, 816–821.
; ; ; 2006
Zeitschriftenartikel
Neese, F.; ; ; Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry 2006, 45, 11051–11059.
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Zeitschriftenartikel
Sinnecker, S.; Neese, F. Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals - A Density Functional and Ab Initio Study. The Journal of Physical Chemistry A 2006, 110, 12267–12275.
Zeitschriftenartikel
Chlopek, K.; Bill, E.; ; ; Neese, F.; Wieghardt, K.; Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes: A Combined Structural, Spectroscopic, and Computational Study. Journal of the American Chemical Society 2006, 128, 13901–13912.
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Zeitschriftenartikel
Berry, J. F.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K. Octahedral Non-Heme Oxo and Non-Oxo Fe(IV) Complexes: An Experimental/Theoretical Comparison. Journal of the American Chemical Society 2006, 128, 13515–13528.
Zeitschriftenartikel
Neese, F. A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. Journal of Biological Inorganic Chemistry 2006, 11, 702–711.
Zeitschriftenartikel
Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; ; ; ; Wieghardt, K. Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand: A Combined Experimental and Computational Study. Inorganic Chemistry 2006, 45, 7877–7890.
Zeitschriftenartikel
Sinnecker, S.; Neese, F. QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. Journal of Computational Chemistry 2006, 27, 1463–1475.
Zeitschriftenartikel
Chlopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K. Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry 2006, 45, 6298–6307.
Zeitschriftenartikel
Neese, F. Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study. Journal of the American Chemical Society 2006, 128, 10213–10222.
Zeitschriftenartikel
Neese, F. First-principles calculations of zero-field splitting parameters. The Journal of Chemical Physics 2006, 125, 024103.
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Zeitschriftenartikel
Berry, J. F.; Bill, E.; Bothe, E.; ; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.
Zeitschriftenartikel
Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; ; Neese, F.; Wieghardt, K. Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study. Inorganic Chemistry 2006, 45, 3499–3509.
Zeitschriftenartikel
Petrenko, T.; Ray, K.; Wieghardt, K. E.; Neese, F. Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes: An Infrared, Resonance Raman, and Quantum Chemical Study. Journal of the American Chemical Society 2006, 128, 4422–4436.
Zeitschriftenartikel
Neese, F. Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods. Journal of Inorganic Biochemistry 2006, 100, 716–726.