Publications

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.

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.

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 Cu_Z Center of NosZ and its Activity in Vivo. FEBS Letters 2005, 579, 4605–4609.

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.

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.

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.

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.

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.

Sinnecker, S.; Neese, F.; Lubitz, W. Dimanganese Catalase—Spectroscopic Parameters from Broken-Symmetry Density Functional Theory of the Superoxidized Mn^III/Mn^IV State. Journal of Biological Inorganic Chemistry 2005, 10, 231–238.

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.

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.

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.

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.

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)Mo^VOX (X = Cl, SCH₂Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations. Inorganic Chemistry 2005, 44, 1290–1301.

Ray, K.; Begum, A.; Weyhermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K. The Electronic Structure of the Isoelectronic, Square-Planar Complexes [Fe^II(L)₂]^2- and [Co^III(L^Bu)₂]^- (L^2- and (L^Bu)^2- = Benzene-1,2-Dithiolates):  An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society 2005, 127, 4403–4415.

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.

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, 204107.

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.

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- [⁵T_2g:(t_2g)⁴(e_g)²] and Low- [¹A_1g:(t_2g)⁶(e_g)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, 044110.

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, 034107.