Publications of Frank Neese
All genres
Journal Article (602)
2007
Journal Article
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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Journal Article
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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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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Neese, F.; ; Analytic Derivatives for Perturbatively Corrected “Double Hybrid” Density Functionals: Theory, Implementation, and Applications. The Journal of Chemical Physics 2007, 126, 124115.
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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.
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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.
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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.
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Neese, F. First-Principles Calculation of Nuclear Resonance Vibrational Spectra. Hyperfine Interactions 2007, 175, 165–174.
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Neese, F. Fragmentation of the (Cyclam‐Acetato)Iron Azide Cation in the Gas Phase. European Journal of Inorganic Chemistry 2007, 2007, 816–821.
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Neese, F.; ; ; Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry 2006, 45, 11051–11059.
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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.
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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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Journal Article
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.
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Neese, F. A Critical Evaluation of DFT, Including Time-Dependent DFT, Applied to Bioinorganic Chemistry. Journal of Biological Inorganic Chemistry 2006, 11, 702–711.
Journal Article
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.
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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.
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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.
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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.
Journal Article
Neese, F. First-Principles Calculations of Zero-Field Splitting Parameters. The Journal of Chemical Physics 2006, 125, 024103.
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