Publications
Journal Article (16)
2008
Journal Article
Neese, F. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A 2008, 112, 12936–12943.
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Journal Article
Neese, F. Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture. The Journal of Physical Chemistry A 2008, 112, 12975–12979.
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Journal Article
Ye, S.; Tuttle, T.; Bill, E.; ; ; 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.
Journal Article
Pantazis, D. A.; ; Neese, F. Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation 2008, 4, 1449–1459.
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Journal Article
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.
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Journal Article
Neese, F. Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnII Transition Metal Complexes. The Journal of Physical Chemistry A 2008, 112, 7976–7983.
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Journal Article
Neese, F. Definition of Magneto‐Structural Correlations for the MnII Ion. Chemistry – A European Journal 2008, 14, 6498–6509.
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Journal Article
Pantazis, D. A.; ; ; Neese, F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation 2008, 4, 908–919.
Journal Article
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.
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Journal Article
Zein, S.; ; ; ; ; ; ; 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.
Journal Article
Neese, F. First-Principles Calculations of Magnetic Circular Dichroism Spectra. The Journal of Chemical Physics 2008, 128, 114117.
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Journal Article
Neese, F. Time-Dependent Density Functional Calculations of Ligand K-Edge X-Ray Absorption Spectra. Inorganica Chimica Acta 2008, 361, 965–972.
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Journal Article
Wennmohs, F.; Neese, F. A Comparative Study of Single Reference Correlation Methods of the Coupled-Pair Type. Chemical Physics 2008, 343, 217–230.
Journal Article
Neese, F.; ; ; ; ; Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry. Inorganic Chemistry 2008, 47, 439–447.
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Journal Article
Zein, S.; ; 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.
Book Chapter (1)
2008
Book Chapter
Neese, F. The Ligand-Field Paradigm-Insight into Electronic Properties of Transition-Metal Complexes Based on Calculations of Electronic Structure. In Models, Mysteries and Magic of Molecules; , , Eds.; , , Series Eds.; Springer: Dordrecht, The Netherlands, 2008; pp 411–446.
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2008
Other
Neese, F.; ; ; Theoretical Spectroscopy and its Impact on Experiment (in Honour of Sigrid D. Peyerimhoff). Chemical Physics. 2nd-3rd ed. Elsevier B.V.: Amsterdam January 29, 2008, pp VII-IX.
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