Publications of Frank Neese

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 2008, 14, 10839–10851.

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 2008, 4, 1449–1459.

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 2008, 10, 4361–4374.

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 2008, 112, 7976–7983.

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 2008, 14, 6498–6509.

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.