Publikationen von Frank Neese

Zeitschriftenartikel (598)

2005
Zeitschriftenartikel
Ray, K.; Begum, A.; Weyhermüller, T.; Piligkos, S.; van Slageren, J.; Neese, F.; Wieghardt, K.: The Electronic Structure of the Isoelectronic, Square-Planar Complexes [FeII(L)2]2- and [CoIII(LBu)2]- (L2- and (LBu)2- = Benzene-1,2-dithiolates):  An Experimental and Density Functional Theoretical Study. Journal of the American Chemical Society 127 (12), S. 4403 - 4415 (2005)
Zeitschriftenartikel
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), S. 3606 - 3615 (2005)
Zeitschriftenartikel
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)
Zeitschriftenartikel
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), S. 7 - 11 (2005)
Zeitschriftenartikel
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- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)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)
Zeitschriftenartikel
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)
2004
Zeitschriftenartikel
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), S. 204 - 224 (2004)
Zeitschriftenartikel
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), S. 7324 - 7338 (2004)
Zeitschriftenartikel
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), S. S187 - S198 (2004)
Zeitschriftenartikel
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), S. 11733 - 11745 (2004)
Zeitschriftenartikel
Fouqueau, A.; Mer, S.; Casida, M. E.; Lawson Daku, L. M.; Hauser, A.; Mineva, T.; Neese, F.: Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+. The Journal of Chemical Physics 120 (20), S. 9473 - 9486 (2004)
Zeitschriftenartikel
Türk, K.; Puhar, A.; Neese, F.; Bill, E.; Fritz, G.; Steuber, J.: NADH Oxidation by the Na+-translocating NADH:Quinone Oxidoreductase from Vibrio cholerae: FUNCTIONAL ROLE OF THE NqrF SUBUNIT. The Journal of Biological Chemistry 279 (20), S. 21349 - 21355 (2004)
Zeitschriftenartikel
García Serres, R.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: Structural, Spectroscopic, and Computational Study of an Octahedral, Non-Heme {Fe−NO}6-8 Series:  [Fe(NO)(cyclam-ac)]2+/+/0. Journal of the American Chemical Society 126 (16), S. 5138 - 5153 (2004)
Zeitschriftenartikel
Neese, F.: Definition of corresponding orbitals and the diradical character in broken symmetry DFT calculations on spin coupled systems. Journal of Physics and Chemistry of Solids 65 (4), S. 781 - 785 (2004)
Zeitschriftenartikel
Sinnecker, S.; Neese, F.; Noodleman, L.; Lubitz, W.: Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory:  Application to a MnIII/MnIV Model Compound. Journal of the American Chemical Society 126 (8), S. 2613 - 2622 (2004)
Zeitschriftenartikel
Sinnecker, S.; Reijerse, E. J.; Neese, F.; Lubitz, W.: Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters:  Density Functional Study of Quinone Radical Anion−Solvent Interactions. Journal of the American Chemical Society 126 (10), S. 3280 - 3290 (2004)
Zeitschriftenartikel
van Gastel, M.; Lubitz, W.; Lassmann, G.; Neese, F.: Electronic Structure of the Cysteine Thiyl Radical:  A DFT and Correlated ab Initio Study. Journal of the American Chemical Society 126 (7), S. 2237 - 2246 (2004)
2003
Zeitschriftenartikel
Slep, L. D.; Mijovilovich, A.; Meyer-Klaucke, W.; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K.: Mixed-Valent {FeIV(μ-O)(μ-carboxylato)2FeIII}3+ Core. Journal of the American Chemical Society 125 (50), S. 15554 - 15570 (2003)
Zeitschriftenartikel
Neese, F.: An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. Journal of Computational Chemistry 24 (14), S. 1740 - 1747 (2003)
Zeitschriftenartikel
Neese, F.: A spectroscopy oriented configuration interaction procedure. The Journal of Chemical Physics 119 (18), S. 9428 - 9443 (2003)
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