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The last 5 uploaded publications
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
Kyle M. Lancaster, Michael Roemelt, Patrick Ettenhuber, Yilin Hu, Markus W. Ribbe, Frank Neese, Uwe Bergmann, Serena DeBeer (2011). X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science, 334(6058), pp. 974-977, DOI: 10.1126/science.1206445.
Article173 days agoPrediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
Serena DeBeer, Taras Petrenko, Frank Neese (2008). Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 112(50), pp. 12936-12943, DOI: 10.1021/jp803174m.
Article173 days agoMetal oxidation states in biological water splitting
Vera Krewald, Marius Retegan, Nicholas J. Cox, Johannes Messinger, Wolfgang Lubitz, Serena DeBeer, Frank Neese, Dimitrios A. Pantazis (2015). Metal oxidation states in biological water splitting. Chemical Science, 6(3), pp. 1676-1695, DOI: 10.1039/c4sc03720k.
Article173 days agoProbing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
Nicole Lee, Taras Petrenko, Uwe Bergmann, Frank Neese, Serena DeBeer (2010). Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy. Journal of the American Chemical Society, 132(28), pp. 9715-9727, DOI: 10.1021/ja101281e.
Article168 days agoA combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt, Dimitrios Maganas, Serena DeBeer, Frank Neese (2013). 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), DOI: 10.1063/1.4804607.
Article168 days ago