Publikationen von Frank Neese

Zeitschriftenartikel (566)

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 2004, 126, 5138–5153.
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 2004, 65, 781–785.
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 2004, 126, 2613–2622.
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 2004, 126, 3280–3290.
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 2004, 126, 2237–2246.
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 2003, 125, 15554–15570.
Zeitschriftenartikel
Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix. Journal of Computational Chemistry 2003, 24, 1740–1747.
Zeitschriftenartikel
Neese, F. A spectroscopy oriented configuration interaction procedure. The Journal of Chemical Physics 2003, 119, 9428–9443.
Zeitschriftenartikel
Neese, F. Correlated ab initio calculation of electronic g-tensors using a sum over states formulation. Chemical Physics Letters 2003, 380, 721–728.
Zeitschriftenartikel
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(LISQ)2] (LISQ=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-)). Journal of the American Chemical Society 2003, 125, 10997–11005.
Zeitschriftenartikel
Slep, L. D.; Neese, F. Bioinorganic Reaction Mechanisms: From High‐Valent Iron to Bioorganometallic Chemistry. Angewandte Chemie International Edition 2003, 42, 2942–2945.
Zeitschriftenartikel
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 2003, 125, 9116–9128.
Zeitschriftenartikel
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 2003, 118, 3939–3948.
Zeitschriftenartikel
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 2003, 125, 1293–1308.
Zeitschriftenartikel
Neese, F. Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties. Current Opinion in Chemical Biology 2003, 7, 125–135.
2002
Zeitschriftenartikel
Einsle, O.; Messerschmidt, A.; Huber, R.; Kroneck, P. M. H.; Neese, F. Mechanism of the Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase. Journal of the American Chemical Society 2002, 124, 11737–11745.
Zeitschriftenartikel
Neese, F. Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory. Inorganica Chimica Acta 2002, 337, 181–192.
Zeitschriftenartikel
Lehnert, N.; Neese, F.; Ho, R. Y. N.; Que Jr., L.; Solomon, E. I. Electronic Structure and Reactivity of Low-Spin Fe(III)−Hydroperoxo Complexes:  Comparison to Activated Bleomycin. Journal of the American Chemical Society 2002, 124, 10810–10822.
Zeitschriftenartikel
Neese, F.; Olbrich, G. Efficient use of the resolution of the identity approximation in time-dependent density functional calculations with hybrid density functionals. Chemical Physics Letters 2002, 362, 170–178.
Zeitschriftenartikel
Bachler, V.; Olbrich, G.; Neese, F.; Wieghardt, K. Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o-Semiquinonato Type Ligands. Inorganic Chemistry 2002, 41, 4179–4193.
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