Publications of Frank Neese

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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 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), pp. 1290 - 1301 (2005)

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 127 (12), pp. 4403 - 4415 (2005)

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 109 (8), pp. 3606 - 3615 (2005)

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 122 (20), 204107 (2005)

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 33 (1), pp. 7 - 11 (2005)

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 122 (4), 044110 (2005)

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 122 (3), 034107 (2005)

Bill, E.; Bothe, E.; Chaudhuri, P.; Chlopek, K.; Herebian, D.; Kokatam, S.; Ray, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: Molecular and Electronic Structure of Four‐ and Five‐Coordinate Cobalt Complexes Containing Two o‐Phenylenediamine‐ or Two o‐Aminophenol‐Type Ligands at Various Oxidation Levels: An Experimental, Density Functional, and Correlated ab initio Study. Chemistry – A European Journal 11 (1), pp. 204 - 224 (2004)

Paine, T. K.; Weyhermüller, T.; Slep, L. D.; Neese, F.; Bill, E.; Bothe, E.; Wieghardt, K.; Chaudhuri, P.: Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO). Inorganic Chemistry 43 (23), pp. 7324 - 7338 (2004)

Neese, F.: Sum‐over‐states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study. Magnetic Resonance in Chemistry 42 (51), pp. S187 - S198 (2004)

Baute, D.; Arieli, D.; Neese, F.; Zimmermann, H.; Weckhuysen, B. M.; Goldfarb, D.: Carboxylate Binding in Copper Histidine Complexes in Solution and in Zeolite Y:  X- and W-band Pulsed EPR/ENDOR Combined with DFT Calculations. Journal of the American Chemical Society 126 (37), pp. 11733 - 11745 (2004)