Publikationen von Frank Neese

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 45 (5), S. 2027 - 2037 (2006)

Neese, F.; Schmatz, S.; Hättig, C.: Theoretische Chemie 2005. Nachrichten aus der Chemie 54 (3), S. 276 - 281 (2006)

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 128 (6), S. 2017 - 2029 (2006)

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 110 (6), S. 2235 - 2245 (2006)

Ye, S.; Neese, F.: Spectroscopic and quantum chemical studies on the electronic structures of transition-metal complexes with coordinated radicals. Chemtracts 19 (2), S. 77 - 86 (2006)

Neese, F.: The Yandulov/Schrock Cycle and the Nitrogenase Reaction: Pathways of Nitrogen Fixation Studied by Density Functional Theory. Angewandte Chemie International Edition 45 (2), S. 196 - 199 (2006)

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 102 (51), S. 18280 - 18285 (2005)

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 127 (47), S. 16713 - 16722 (2005)

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 579 (21), S. 4605 - 4609 (2005)

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 44 (33), S. 5314 - 5317 (2005)

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 44 (15), S. 5345 - 5360 (2005)

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 280 (24), S. 22560 - 22563 (2005)

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 44 (19), S. 2908 - 2912 (2005)

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 44 (10), S. 3636 - 3656 (2005)

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 10 (5), S. 231 - 238 (2005)

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 44 (8), S. 2570 - 2572 (2005)

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 127 (16), S. 5840 - 5853 (2005)

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 44 (7), S. 2245 - 2254 (2005)

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 44 (6), S. 1826 - 1836 (2005)

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 44 (5), S. 1290 - 1301 (2005)