Publikationen
Zeitschriftenartikel (35)
2013
Zeitschriftenartikel
Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; ; ; Neese, F.; DeBeer, S. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Physical Chemistry Chemical Physics 2013, 15, 20911–20920.
Zeitschriftenartikel
Kochem, A.; ; ; ; ; Weyhermüller, T.; Neese, F.; van Gastel, M. Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production. Inorganic Chemistry 2013, 52, 14428–14438.
Zeitschriftenartikel
Krewald, V.; ; ; Pollock, C. J.; ; Beckwith, M. A.; ; ; ; Neese, F.; DeBeer, S. The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy. Inorganic Chemistry 2013, 52, 12904–12914.
Zeitschriftenartikel
Krewald, V.; ; Beckwith, M. A.; Delgado-Jaime, M. U.; ; ; ; ; ; Neese, F.; ; ; DeBeer, S.; ; Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins. Inorganic Chemistry 2013, 52, 12915–12922.
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Zeitschriftenartikel
Atanasov, M.; Neese, F.; ; Mössbauer Spectroscopy as a Probe of Magnetization Dynamics in the Linear Iron(I) and Iron(II) Complexes [Fe(C(SiMe3)3)2]1–/0. Inorganic Chemistry 2013, 52, 13123–13131.
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Zeitschriftenartikel
Riplinger, C.; Sandhoefer, B.; Hansen, A.; Neese, F. Natural triple excitations in local coupled cluster calculations with pair natural orbitals. The Journal of Chemical Physics 2013, 139, 134101.
Zeitschriftenartikel
Pérez Navarro, M.; Ames, W. M.; ; Lohmiller, T.; Pantazis, D. A.; Rapatskiy, L.; ; Neese, F.; ; ; Lubitz, W.; Cox, N. Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, 15561–15566.
Zeitschriftenartikel
Krämer, T.; Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Theoretical Spectroscopy of the NiII Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 1898–1905.
Zeitschriftenartikel
Liakos, D. G.; Izsák, R.; ; Neese, F. What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics 2013, 111, 2653–2662.
Zeitschriftenartikel
Retegan, M.; Neese, F.; Pantazis, D. A. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation 2013, 9, 3832–3842.
Zeitschriftenartikel
Schapiro, I.; Sivalingam, K.; Neese, F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2013, 9, 3567–3580.
Zeitschriftenartikel
Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Biological Water Oxidation. Accounts of Chemical Research 2013, 46, 1588–1596.
Zeitschriftenartikel
Pandelia, M.-E.; Bykov, D.; Izsak, R.; ; ; Bill, E.; Neese, F.; Lubitz, W. Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, E2539.
Zeitschriftenartikel
Atanasov, M.; ; ; Neese, F.; Magnetic blocking in a linear iron(I) complex. Nature Chemistry 2013, 5, 577–581.
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Zeitschriftenartikel
Schapiro, I.; ; ; ; ; ; ; Atanasov, M.; Neese, F.; Electronic Structures of Octahedral Ni(II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study. Inorganic Chemistry 2013, 52, 6880–6892.
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Zeitschriftenartikel
Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy. The Journal of Chemical Physics 2013, 138, 204101.