Publikationen von Frank Neese

Pantazis, D. A.; Chen, X.-Y.; Landis, C. R.; Neese, F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation 2008, 4, 908–919.

Sander, W.; Grote, D.; Kossmann, S.; Neese, F. 2,3,5,6-Tetrafluorophenylnitren-4-yl:  Electron Paramagnetic Resonance Spectroscopic Characterization of a Quartet-Ground-State Nitreno Radical. Journal of the American Chemical Society 2008, 130, 4396–4403.

Zein, S.; Kulik, L. V.; Yano, J.; Kern, J.; Pushkar, Y.; Zouni, A.; Yachandra, V. K.; Lubitz, W.; Neese, F.; Messinger, J. Focusing the view on nature's water-splitting catalyst. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences 2008, 363, 1167–1177.

Ganyushin, D.; Neese, F. First-principles calculations of magnetic circular dichroism spectra. The Journal of Chemical Physics 2008, 128, 114117.

DeBeer George, S.; Petrenko, T.; Neese, F. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra. Inorganica Chimica Acta 2008, 361, 965–972.

Wennmohs, F.; Neese, F. A comparative study of single reference correlation methods of the coupled-pair type. Chemical Physics 2008, 343, 217–230.

Scheifele, Q.; Riplinger, C.; Neese, F.; Weihe, H.; Barra, A.-L.; Juranyi, F.; Podlesnyak, A.; Tregenna-Piggott, P. L. W. Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry. Inorganic Chemistry 2008, 47, 439–447.

Zein, S.; Duboc, C.; Lubitz, W.; Neese, F. A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry 2008, 47, 134–142.

Benisvy, L.; Hammond, D.; Parker, D. J.; Davies, E. S.; Garner, C. D.; McMaster, J.; Wilson, C.; Neese, F.; Bothe, E.; Bittl, R.; Teutloff, C. Insights into the nature of the hydrogen bonding of ^·Tyr₂₇₂ in apo-galactose oxidase. Journal of Inorganic Biochemistry 2007, 101, 1859–1864.

Neese, F. Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions. Molecular Physics 2007, 105, 2507–2514.

Neese, F. Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory. The Journal of Chemical Physics 2007, 127, 164112.

Petrenko, T.; Neese, F. Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. The Journal of Chemical Physics 2007, 127, 164319.

Grimme, S.; Neese, F. Double-hybrid density functional theory for excited electronic states of molecules. The Journal of Chemical Physics 2007, 127, 154116.

Chlopek, K.; Muresan, N.; Neese, F.; Wieghardt, K. Electronic Structures of Five‐Coordinate Complexes of Iron Containing Zero, One, or Two π‐Radical Ligands: A Broken‐Symmetry Density Functional Theoretical Study. Chemistry – A European Journal 2007, 13, 8390–8403.

Kossmann, S.; Kirchner, B.; Neese, F. Performance of modern density functional theory for the prediction of hyperfine structure: meta-GGA and double hybrid functionals. Molecular Physics 2007, 105, 2049–2071.

Petrenko, T.; DeBeer George, S.; Aliaga-Alcade, N.; Bill, E.; Mienert, B.; Xiao, Y.; Guo, Y. S.; Sturhahn, W.; Cramer, S. P.; Wieghardt, K.; Neese, F. Characterization of a Genuine Iron(V)−Nitrido Species by Nuclear Resonant Vibrational Spectroscopy Coupled to Density Functional Calculations. Journal of the American Chemical Society 2007, 129, 11053–11060.

Muresan, N.; Chlopek, K.; Weyhermüller, T.; Neese, F.; Wieghardt, K. Bis(α-diimine)nickel Complexes:  Molecular and Electronic Structure of Three Members of the Electron-Transfer Series [Ni(L)₂]^z (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental and Theoretical Study. Inorganic Chemistry 2007, 46, 5327–5337.

Duboc, C.; Phoeung, T.; Zein, S.; Pécaut, J.; Collomb, M.-N.; Neese, F. Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide Mn^II Complexes:  An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory. Inorganic Chemistry 2007, 46, 4905–4916.

Lehnert, N.; Cornelissen, U.; Neese, F.; Ono, T.; Noguchi, Y.; Okamoto, K.-ichi; Fujisawa, K. Synthesis and Spectroscopic Characterization of Copper(II)−Nitrito Complexes with Hydrotris(pyrazolyl)borate and Related Coligands. Inorganic Chemistry 2007, 46, 3916–3933.

Sinnecker, S.; Svensen, N.; Barr, E. W.; Ye, S.; Bollinger Jr., J. M.; Neese, F.; Krebs, C. Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant. Journal of the American Chemical Society 2007, 129, 6168–6179.