Zeitschriftenartikel (35)
2013
Zeitschriftenartikel
Manganas, D.; Roemelt, M.; ; ; ; Schlögl, R.; Neese, F. First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches. Physical Chemistry Chemical Physics 2013, 15, 7260–7276.
Zeitschriftenartikel
Krewald, V.; Neese, F.; Pantazis, D. A. On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts. Journal of the American Chemical Society 2013, 135, 5726–5739.
Zeitschriftenartikel
Roemelt, M.; Neese, F. Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function. The Journal of Physical Chemistry A 2013, 117, 3069–3083.
Zeitschriftenartikel
Neese, F.; ; ; Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation 2013, 9, 1977–1991.
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Zeitschriftenartikel
Ganyushin, D.; Neese, F. A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors. The Journal of Chemical Physics 2013, 138, 104113.
Zeitschriftenartikel
Sandhoefer, B.; Kossmann, S.; Neese, F. Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation. The Journal of Chemical Physics 2013, 138, 104102.
Zeitschriftenartikel
Kampa, M.; Pandelia, M.-E.; Lubitz, W.; van Gastel, M.; Neese, F. A Metal–Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution. Journal of the American Chemical Society 2013, 135, 3915–3925.
Zeitschriftenartikel
Riplinger, C.; Neese, F. An efficient and near linear scaling pair natural orbital based local coupled cluster method. The Journal of Chemical Physics 2013, 138, 034106.
Zeitschriftenartikel
Petrenko, T.; ; ; ; ; Neese, F.; ; Preference towards Five‐Coordination in Ti Silicalite‐1 upon Molecular Adsorption. ChemPhysChem 2013, 14, 79–83.
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Zeitschriftenartikel
Pandelia, M.-E.; Bykov, D.; Izsak, R.; ; ; Bill, E.; Neese, F.; Lubitz, W. Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mössbauer and EPR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, 483–488.
Zeitschriftenartikel
Retegan, M.; ; Neese, F.; A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit. Physical Chemistry Chemical Physics 2013, 15, 223–234.
Zeitschriftenartikel
Atanasov, M.; ; Wieghardt, K.; Neese, F. A theoretical study of zero-field splitting in Fe(IV)S6 (S = 1) and Fe(III)S6 (S = 1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n = 0, 1, 2, 3): The origin of the magnetic anisotropy. Coordination Chemistry Reviews 2013, 257, 27–41.
Zeitschriftenartikel
Atanasov, M.; ; ; Neese, F. A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(II) complexes with single-molecule magnet behavior. Chemical Science 2013, 4, 139–156.
Zeitschriftenartikel
Atanasov, M.; ; ; ; ; Neese, F.; Slow magnetization dynamics in a series of two-coordinate iron(II) complexes. Chemical Science 2013, 4, 125–138.
; Buchkapitel (1)
2013
Buchkapitel
Neese, F. Introduction to Ligand Field Theory. In Practical Approaches to Biological Inorganic Chemistry; , , Hrsg.; , , Hrsg.; Elsevier: Amsterdam, 2013; S 23–51.