Publikationen von Frank Neese

Altun, A.; Kumar, D.; Neese, F.; Thiel, W.: Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450_cam. The Journal of Physical Chemistry A 112 (50), S. 12904 - 12910 (2008)

DeBeer George, S.; Petrenko, T.; Neese, F.: Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 112 (50), S. 12936 - 12943 (2008)

Guihéry, N.; Robert, V.; Neese, F.: Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture. The Journal of Physical Chemistry A 112 (50), S. 12975 - 12979 (2008)

Ye, S.; Tuttle, T.; Bill, E.; Simkhovich, L.; Gross, Z.; Thiel, W.; Neese, F.: The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal 14 (34), S. 10839 - 10851 (2008)

Bühl, M.; Reimann, C.; Pantazis, D. A.; Bredow, T.; Neese, F.: Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation 4 (9), S. 1449 - 1459 (2008)

Berry, J. F.; DeBeer George, S.; Neese, F.: Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends. Physical Chemistry Chemical Physics 10 (30), S. 4361 - 4374 (2008)

Zein, S.; Neese, F.: Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in Mn^II Transition Metal Complexes. The Journal of Physical Chemistry A 112 (34), S. 7976 - 7983 (2008)

Duboc, C.; Collomb, M.-N.; Pécaut, J.; Deronzier, A.; Neese, F.: Definition of Magneto‐Structural Correlations for the Mn^II Ion. Chemistry – A European Journal 14 (21), S. 6498 - 6509 (2008)

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 4 (6), S. 908 - 919 (2008)

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 130 (13), S. 4396 - 4403 (2008)

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 363 (1494), S. 1167 - 1177 (2008)

Ganyushin, D.; Neese, F.: First-principles calculations of magnetic circular dichroism spectra. The Journal of Chemical Physics 128 (11), 114117 (2008)

DeBeer George, S.; Petrenko, T.; Neese, F.: Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra. Inorganica Chimica Acta 361 (4), S. 965 - 972 (2008)

Wennmohs, F.; Neese, F.: A comparative study of single reference correlation methods of the coupled-pair type. Chemical Physics 343 (2-3), S. 217 - 230 (2008)

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 47 (2), S. 439 - 447 (2008)

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 47 (1), S. 134 - 142 (2008)

Benisvy, L.; Hammond, D.; Parker, D. J.; Davies, E. S.; Garner, C. D.; McMaster, J.; Wilson, C.; Neese, F.; Bothe, E.; Bittl, R. et al.; Teutloff, C.: Insights into the nature of the hydrogen bonding of ^·Tyr₂₇₂ in apo-galactose oxidase. Journal of Inorganic Biochemistry 101 (11-12), S. 1859 - 1864 (2007)

Neese, F.: Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions. Molecular Physics 105 (19-22), S. 2507 - 2514 (2007)

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 127 (16), 164112 (2007)

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 127 (16), 164319 (2007)