Publikationen von Frank Neese

Ganyushin, D.; Neese, F. First-principles calculations of zero-field splitting parameters. The Journal of Chemical Physics 2006, 125, 024103.

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K. An Octahedral Coordination Complex of Iron(VI). Science 2006, 312, 1937–1941.

Kapre, R.; Ray, K.; Sylvestre, I.; Weyhermüller, T.; DeBeer George, S.; Neese, F.; Wieghardt, K. Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study. Inorganic Chemistry 2006, 45, 3499–3509.

Petrenko, T.; Ray, K.; Wieghardt, K. E.; Neese, F. Vibrational Markers for the Open-Shell Character of Transition Metal Bis-dithiolenes:  An Infrared, Resonance Raman, and Quantum Chemical Study. Journal of the American Chemical Society 2006, 128, 4422–4436.

Neese, F. Theoretical spectroscopy of model-nonheme [Fe(IV)OL₅]²⁺ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods. Journal of Inorganic Biochemistry 2006, 100, 716–726.

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 2006, 45, 2027–2037.

Neese, F.; Schmatz, S.; Hättig, C. Theoretische Chemie 2005. Nachrichten aus der Chemie 2006, 54, 276–281.

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 2006, 128, 2017–2029.

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 2006, 110, 2235–2245.

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

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

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.