Publikationen von Frank Neese

Patra, A. K.; Bill, E.; Bothe, E.; Chlopek, K.; Neese, F.; Weyhermüller, T.; Stobie, K.; Ward, M. D.; McCleverty, J. A.; Wieghardt, K.: Electronic Structure of Mononuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes Containing a Fifth Cyanide or Phosphite Ligand:  A Combined Experimental and Computational Study. Inorganic Chemistry 45 (19), S. 7877 - 7890 (2006)

Sinnecker, S.; Neese, F.: QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. Journal of Computational Chemistry 27 (12), S. 1463 - 1475 (2006)

Chlopek, K.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K.: Molecular and Electronic Structures of Tetrahedral Complexes of Nickel and Cobalt Containing N,N‘-Disubstituted, Bulky o-Diiminobenzosemiquinonate(1−) π-Radical Ligands. Inorganic Chemistry 45 (16), S. 6298 - 6307 (2006)

Neese, F.: Importance of Direct Spin−Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes:  A Case Study. Journal of the American Chemical Society 128 (31), S. 10213 - 10222 (2006)

Ganyushin, D.; Neese, F.: First-principles calculations of zero-field splitting parameters. The Journal of Chemical Physics 125 (2), 024103 (2006)

Berry, J. F.; Bill, E.; Bothe, E.; DeBeer George, S.; Mienert, B.; Neese, F.; Wieghardt, K.: An Octahedral Coordination Complex of Iron(VI). Science 312 (5782), S. 1937 - 1941 (2006)

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 45 (9), S. 3499 - 3509 (2006)

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 128 (13), S. 4422 - 4436 (2006)

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 100 (4), S. 716 - 726 (2006)

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)