Publications

Journal Article (11)

2004
Journal Article
Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated Ab Initio Study. Chemistry – A European Journal 2004, 11, 204–224.
Journal Article
Paine, T. K.; Weyhermüller, T.; Slep, L. D.; Neese, F.; Bill, E.; Bothe, E.; Wieghardt, K.; Chaudhuri, P. Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry 2004, 43, 7324–7338.
Journal Article
Neese, F. Sum‐over‐States Based Multireference Ab Initio Calculation of EPR Spin Hamiltonian Parameters for Transition Metal Complexes. A Case Study. Magnetic Resonance in Chemistry 2004, 42, S187–S198.
Journal Article
Baute, D.; Arieli, D.; Neese, F.; Zimmermann, H.; Weckhuysen, B. M.; Goldfarb, D. Carboxylate Binding in Copper Histidine Complexes in Solution and in Zeolite Y:  X- and W-Band Pulsed EPR/ENDOR Combined with DFT Calculations. Journal of the American Chemical Society 2004, 126, 11733–11745.
Journal Article
Fouqueau, A.; Mer, S.; Casida, M. E.; Lawson Daku, L. M.; Hauser, A.; Mineva, T.; Neese, F. Comparison of Density Functionals for Energy and Structural Differences between the High- [5T2g: (t2g)4(eg)2] and Low- [1A1g: (t2g)6(eg)0] Spin States of the Hexaquoferrous Cation [Fe(H2O)6]2+. The Journal of Chemical Physics 2004, 120, 9473–9486.
Journal Article
Türk, K.; Puhar, A.; Neese, F.; Bill, E.; Fritz, G.; Steuber, J. NADH Oxidation by the Na+-Translocating NADH:Quinone Oxidoreductase from Vibrio Cholerae: FUNCTIONAL ROLE OF THE NqrF SUBUNIT. The Journal of Biological Chemistry 2004, 279, 21349–21355.
Journal Article
García Serres, R.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8 Series:  [Fe(NO)(Cyclam-Ac)]2+/+/0. Journal of the American Chemical Society 2004, 126, 5138–5153.
Journal Article
Neese, F. Definition of Corresponding Orbitals and the Diradical Character in Broken Symmetry DFT Calculations on Spin Coupled Systems. Journal of Physics and Chemistry of Solids 2004, 65, 781–785.
Journal Article
Sinnecker, S.; Neese, F.; Noodleman, L.; Lubitz, W. Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory:  Application to a MnIII/MnIV Model Compound. Journal of the American Chemical Society 2004, 126, 2613–2622.
Journal Article
Sinnecker, S.; Reijerse, E. J.; Neese, F.; Lubitz, W. Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters:  Density Functional Study of Quinone Radical Anion−Solvent Interactions. Journal of the American Chemical Society 2004, 126, 3280–3290.
Journal Article
van Gastel, M.; Lubitz, W.; Lassmann, G.; Neese, F. Electronic Structure of the Cysteine Thiyl Radical:  A DFT and Correlated Ab Initio Study. Journal of the American Chemical Society 2004, 126, 2237–2246.

Book Chapter (3)

2004
Book Chapter
Neese, F. Zero‐Field Splitting. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Kaupp, M., Bühl, M., Malkin, V. G., Series Eds.; Wiley-VCH Verlag GmbH & Co. KgaA: Weinheim, 2004; pp 541–564.
Book Chapter
Neese, F. Applications to EPR in Bioinorganic Chemistry. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Kaupp, M., Bühl, M., Malkin, V. G., Series Eds.; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, 2004; pp 581–591.
Book Chapter
Neese, F.; Munzarová, M. L. Historical Aspects of EPR Parameter Calculations. In Calculation of NMR and EPR Parameters: Theory and Applications; Kaupp, M., Bühl, M., Malkin, V. G., Eds.; Kaupp, M., Bühl, M., Malkin, V. G., Series Eds.; Wiley-VCH Verlag Gmbh & Co. KGaA: Weinheim, 2004; pp 21–32.
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