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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.
Article174 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.
Article169 days agoFirst 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
Dimitrios Maganas, Michael Roemelt, Michael Hävecker, Annette Trunschke, Axel Knop‐Gericke, Robert Schlögl, Frank Neese (2013). 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, 15(19), pp. 7260-7260, DOI: 10.1039/c3cp50709b.
Article169 days agoManganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds
Michael Roemelt, Martha A. Beckwith, Carole Duboc, Marie‐Noëlle Collomb, Frank Neese, Serena DeBeer (2011). Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry, 51(1), pp. 680-687, DOI: 10.1021/ic202229b.
Article169 days agoManganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
Martha A. Beckwith, Michael Roemelt, Marie‐Noëlle Collomb, Carole Duboc, Tsu‐Chien Weng, Uwe Bergmann, Pieter Glatzel, Frank Neese, Serena DeBeer (2011). Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry, 50(17), pp. 8397-8409, DOI: 10.1021/ic200970t.
Article169 days ago