Publikationen

Chalupský, J.; Neese, F.; Solomon, E. I.; Ryde, U.; Rulíšek, L. Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases. Inorganic Chemistry 2006, 45, 11051–11059.

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.

Bart, S. C.; Chlopek, K.; Bill, E.; Bouwkamp, M. W.; Lobkovsky, E.; Neese, F.; Wieghardt, K.; Chirik, P. J. 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.

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.

Neese, F. A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry. Journal of Biological Inorganic Chemistry 2006, 11, 702–711.

Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M. D.; McCleverty, J. A.; 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.

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.

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.

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.

Ganyushin, D.; Neese, F. First-principles calculations of zero-field splitting parameters. The Journal of Chemical Physics 2006, 125, 024103.

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.

Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; DeBeer George, S.; 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.

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.

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.

Berry, J. F.; Bill, E.; García-Serres, R.; 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.

Neese, F.; Schmatz, S.; Hättig, C. Theoretische Chemie 2005. Nachrichten aus der Chemie 2006, 54, 276–281.

Kababya, S.; Nelson, J.; Calle, C.; Neese, F.; Goldfarb, D. 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.

Sinnecker, S.; Rajendran, A.; Klamt, A.; Diedenhofen, M.; 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.

Ye, S.; Neese, F. Spectroscopic and quantum chemical studies on the electronic structures of transition-metal complexes with coordinated radicals. Chemtracts 2006, 19, 77–86.

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.