Publikationen von Frank Neese

Zeitschriftenartikel (563)

2005
Zeitschriftenartikel
Praneeth, V. K. K.; Neese, F.; Lehnert, N. Spin Density Distribution in Five- and Six-Coordinate Iron(II)−Porphyrin NO Complexes Evidenced by Magnetic Circular Dichroism Spectroscopy. Inorganic Chemistry 2005, 44, 2570–2572.
Zeitschriftenartikel
Schöneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry:  A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.
Zeitschriftenartikel
Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F. Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry 2005, 44, 2245–2254.
Zeitschriftenartikel
Kennepohl, P.; Neese, F.; Schweitzer, D.; Jackson, H. L.; Kovacs, J. A.; Solomon, E. I. Spectroscopy of Non-Heme Iron Thiolate Complexes:  Insight into the Electronic Structure of the Low-Spin Active Site of Nitrile Hydratase. Inorganic Chemistry 2005, 44, 1826–1836.
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Mader Cosper, M.; Neese, F.; Astashkin, A. V.; Carducci, M. D.; Raitsimring, A. M.; Enemark, J. H. Determination of the g-Tensors and Their Orientations for cis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations. Inorganic Chemistry 2005, 44, 1290–1301.
Zeitschriftenartikel
Ray, K.; Begum, A.; Weyhermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K. The Electronic Structure of the Isoelectronic, Square-Planar Complexes [FeII(L)2]2- and [CoIII(LBu)2]- (L2- and (LBu)2- = Benzene-1,2-dithiolates):  An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society 2005, 127, 4403–4415.
Zeitschriftenartikel
Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating Absorption Shifts for Retinal Proteins:  Computational Challenges. The Journal of Physical Chemistry B 2005, 109, 3606–3615.
Zeitschriftenartikel
Neese, F.; Wolf, A.; Fleig, T.; Reiher, M.; Hess, B. A. Calculation of electric-field gradients based on higher-order generalized Douglas–Kroll transformations. The Journal of Chemical Physics 2005, 122.
Zeitschriftenartikel
van Gastel, M.; Fichtner, C.; Neese, F.; Lubitz, W. EPR experiments to elucidate the structure of the ready and unready states of the [NiFe] hydrogenase of Desulfovibrio vulgaris Miyazaki F. Biochemical Society Transactions 2005, 33, 7–11.
Zeitschriftenartikel
Fouqueau, A.; Casida, M. E.; Lawson Daku , L. M.; Hauser, A.; 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 iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+. The Journal of Chemical Physics 2005, 122.
Zeitschriftenartikel
Neese, F. Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g -tensor calculations. The Journal of Chemical Physics 2005, 122.
2004
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
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