Publikationen von Frank Neese

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)

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)

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)

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)

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- [⁵T_2g: (t_2g)⁴(e_g)²] and low- [¹A_1g: (t_2g)⁶(e_g)⁰] spin states of the hexaquoferrous cation [Fe(H₂O)₆]²⁺. The Journal of Chemical Physics 120 (20), S. 9473 - 9486 (2004)

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)

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)

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)

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 Mn^III/Mn^IV Model Compound. Journal of the American Chemical Society 126 (8), S. 2613 - 2622 (2004)

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)

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)

Slep, L. D.; Mijovilovich, A.; Meyer-Klaucke, W.; Weyhermüller, T.; Bill, E.; Bothe, E.; Neese, F.; Wieghardt, K.: Mixed-Valent {Fe^IV(μ-O)(μ-carboxylato)₂Fe^III}³⁺ Core. Journal of the American Chemical Society 125 (50), S. 15554 - 15570 (2003)

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)

Neese, F.: A spectroscopy oriented configuration interaction procedure. The Journal of Chemical Physics 119 (18), S. 9428 - 9443 (2003)

Neese, F.: Correlated ab initio calculation of electronic g-tensors using a sum over states formulation. Chemical Physics Letters 380 (5-6), S. 721 - 728 (2003)

Herebian, D.; Wieghardt, K. E.; Neese, F.: Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes:  Correlated Ab Initio and Density Functional Investigation of [Ni(L^ISQ)₂] (L^ISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society 125 (36), S. 10997 - 11005 (2003)

Slep, L. D.; Neese, F.: Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition 42 (26), S. 2942 - 2945 (2003)

Herebian, D.; Bothe, E.; Neese, F.; Weyhermüller, T.; Wieghardt, K.: Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal−Metal Bonds. Journal of the American Chemical Society 125 (30), S. 9116 - 9128 (2003)

Neese, F.: Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory. The Journal of Chemical Physics 118 (9), S. 3939 - 3948 (2003)

Gosh, P.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K.: Noninnocence of the Ligand Glyoxal-bis(2-mercaptoanil). The Electronic Structures of [Fe(gma)]₂, [Fe(gma)(py)]·py, [Fe(gma)(CN)]^1-/0, [Fe(gma)I], and [Fe(gma)(PR₃)_n] (n = 1, 2). Experimental and Theoretical Evidence for “Excited State” Coordination. Journal of the American Chemical Society 125 (5), S. 1293 - 1308 (2003)