Publikationen von Serena DeBeer

Zeitschriftenartikel (37)

2015
Zeitschriftenartikel
Bjornsson, R.; Neese, F.; Schrock, R. R.; Einsle, O.; DeBeer, S.: The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. Journal of Biological Inorganic Chemistry 20 (2), S. 447 - 460 (2015)
Zeitschriftenartikel
Krewald, V.; Retegan, M.; Cox, N.; Messinger, J.; Lubitz, W.; DeBeer, S.; Neese, F.; Pantazis, D. A.: Metal oxidation states in biological water splitting. Chemical Science 6 (3), S. 1676 - 1695 (2015)
Zeitschriftenartikel
Bjornsson, R.; Delgado-Jaime, M. U.; Lima, F. A.; Sippel, D.; Schlesier, J.; Weyhermüller, T.; Einsle, O.; Neese, F.; DeBeer, S.: Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift für anorganische und allgemeine Chemie 641 (1), S. 65 - 71 (2015)
2014
Zeitschriftenartikel
Maganas, D.; Kristiansen, P.; Duda, L.-C.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F.: Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2. The Journal of Physical Chemistry C 118 (35), S. 20163 - 20175 (2014)
Zeitschriftenartikel
Bjornsson, R.; Lima, F. A.; Spatzal, T.; Weyhermüller, T.; Glatzel, P.; Bill, E.; Einsle, O.; Neese, F.; DeBeer, S.: Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor. Chemical Science 5 (8), S. 3096 - 3103 (2014)
Zeitschriftenartikel
Maganas, D.; DeBeer, S.; Neese, F.: Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids. Inorganic Chemistry 53 (13), S. 6374 - 6385 (2014)
Zeitschriftenartikel
Pollock, C. J.; Delgado-Jaime, M. U.; Atanasov, M.; Neese, F.; DeBeer, S.: Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal–Ligand Covalency. Journal of the American Chemical Society 136 (26), S. 9453 - 9463 (2014)
Zeitschriftenartikel
Maganas, D.; Roemelt, M.; Weyhermüller, T.; Blume, R.; Hävecker, M.; Knop-Gericke, A.; DeBeer, S.; Schlögl, R.; Neese, F.: L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics 16 (1), S. 264 - 276 (2014)
2013
Zeitschriftenartikel
Lima, F. A.; Bjornsson, R.; Weyhermüller, T.; Chandrasekaran, P.; Glatzel, P.; Neese, F.; DeBeer, S.: High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Physical Chemistry Chemical Physics 15 (48), S. 20911 - 20920 (2013)
Zeitschriftenartikel
Krewald, V.; Lasalle-Kaiser, B.; Boron III, T. T.; Pollock, C. J.; Kern, J.; Beckwith, M. A.; Yachanrda, V. K.; Pecoraro, V. L.; Yano, J.; Neese, F. et al.; 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 52 (22), S. 12904 - 12914 (2013)
Zeitschriftenartikel
Lasalle-Kaiser, B.; Boron III, T. T.; Krewald, V.; Kern, J.; Beckwith, M. A.; Delgado-Jaime, M. U.; Schroeder, H.; Alonso-Mori, R.; Nordlund, D.; Weng, T.-C. et al.; Sokaras, D.; Neese, F.; Bergmann, U.; Yachandra, V. K.; DeBeer, S.; Pecoraro, V. L.; Yano, J.: 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 52 (22), S. 12915 - 12922 (2013)
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 138 (20), 204101 (2013)
2012
Zeitschriftenartikel
Lancester, K. M.; Zaballa, M.-E.; Sproules, S.; Sundararajan, M.; DeBeer, S.; Richards, J. H.; Vila, A. J.; Neese, F.; Gray, H. B.: Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins. Journal of the American Chemical Society 134 (19), S. 8241 - 8253 (2012)
Zeitschriftenartikel
Roemelt, M.; Beckwith, M. A.; Duboc, C.; Collomb, M.-N.; Neese, F.; DeBeer, S.: Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 51 (1), S. 680 - 687 (2012)
2011
Zeitschriftenartikel
Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S.: X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 334 (6058), S. 974 - 977 (2011)
Zeitschriftenartikel
Chandrasekaran, P.; Stieber, S. C. E.; Collins, T. J.; Que, Jr., L.; Neese, F.; DeBeer, S.: Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory. Dalton Transactions 40 (42), S. 11070 - 11079 (2011)
Zeitschriftenartikel
Beckwith, M. A.; Roemelt, M.; Collomb, M.-N.; DuBoc, C.; Weng, T.-C.; Bergmann, U.; Glatzel, P.; Neese, F.; DeBeer, S.: Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry 50 (17), S. 8397 - 8409 (2011)

Buchkapitel (1)

2012
Buchkapitel
DeBeer, S.; van Gastel, M.; Bill, E.; Ye, S.; Petrenko, T.; Pantazis, D. A.; Neese, F.: 4.5 Challenges in Molecular Energy Research. In: Chemical Energy Storage (Hg. Schlögl, R.). Walter De Gruyter, Berlin (2012)
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