Publikationen

Zeitschriftenartikel (20)

2005
Zeitschriftenartikel
Zhu, W.; Marr, A. C.; Wang, Q.; Neese, F.; Spencer, D. J. E.; Blake, A. J.; Cooke, P. A.; Wilson, C.; Schröder, M. Modulation of the electronic structure and the Ni–Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase. Proceedings of the National Academy of Sciences of the United States of America 2005, 102, 18280–18285.
Zeitschriftenartikel
Astashkin, A. V.; Neese, F.; Raitsimring, A. M.; Cooney, J. A.; Bultman, E.; Enemark, J. H. Pulsed EPR Investigations of Systems Modeling Molybdenum Enzymes:  Hyperfine and Quadrupole Parameters of Oxo-17O in [Mo17O(SPh)4]-. Journal of the American Chemical Society 2005, 127, 16713–16722.
Zeitschriftenartikel
Wunsch, P.; Körner, H.; Neese, F.; van Spanning, R. J. M.; Kroneck, P. M. H.; Zumft, W. G. NosX function connects to nitrous oxide (N2O) reduction by affecting the CuZ center of NosZ and its activity in vivo. FEBS Letters 2005, 579, 4605–4609.
Zeitschriftenartikel
Benisvy, L.; Bittl, R.; Bothe, E.; Garner, C. D.; McMaster, J.; Ross, S.; Teutloff, C.; Neese, F. Phenoxyl Radicals Hydrogen‐Bonded to Imidazolium: Analogues of Tyrosyl D. of Photosystem II: High‐Field EPR and DFT Studies. Angewandte Chemie International Edition 2005, 44, 5314–5317.
Zeitschriftenartikel
Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z (z = 2−, 1−, 0; M = Ni, Pd, Pt, Cu, Au):  An Experimental, Density Functional, and Correlated ab Initio Study. Inorganic Chemistry 2005, 44, 5345–5360.
Zeitschriftenartikel
Lin, P.-C.; Puhar, A.; Türk, K.; Piligkos, S.; Bill, E.; Neese, F.; Steuber, J. A Vertebrate-type Ferredoxin Domain in the Na+-translocating NADH Dehydrogenase from Vibrio cholerae. The Journal of Biological Chemistry 2005, 280, 22560–22563.
Zeitschriftenartikel
Aliaga-Alcade, N.; DeBeer George, S.; Mienert, B.; Bill, E.; Wieghardt, K.; Neese, F. The Geometric and Electronic Structure of [(cyclam‐acetato)Fe(N)]+: A Genuine Iron(V) Species with a Ground‐State Spin S=1/2. Angewandte Chemie International Edition 2005, 44, 2908–2912.
Zeitschriftenartikel
Blanchard, S.; Neese, F.; Bothe, E.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Square Planar vs Tetrahedral Coordination in Diamagnetic Complexes of Nickel(II) Containing Two Bidentate π-Radical Monoanions. Inorganic Chemistry 2005, 44, 3636–3656.
Zeitschriftenartikel
Sinnecker, S.; Neese, F.; Lubitz, W. Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state. Journal of Biological Inorganic Chemistry 2005, 10, 231–238.
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.
Zeitschriftenartikel
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.
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