Zeitschriftenartikel (32)
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 2014, 136, 9453–9463.
Zeitschriftenartikel
Lohmiller, T.; Krewald, V.; Pérez Navarro, M.; Retegan, M.; Rapatskiy, L.; ; ; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study. Physical Chemistry Chemical Physics 2014, 16, 11877–11892.
Zeitschriftenartikel
Retegan, M.; Cox, N.; Lubitz, W.; Neese, F.; Pantazis, D. A. The first tyrosyl radical intermediate formed in the S2–S3 transition of photosystem II. Physical Chemistry Chemical Physics 2014, 16, 11901–11910.
Zeitschriftenartikel
Sparta, M.; ; Neese, F. Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study. Journal of Chemical Theory and Computation 2014, 10, 1099–1108.
Zeitschriftenartikel
Neese, F. Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure. The Journal of Chemical Physics 2014, 140, 081102.
; ; ; ; ; ; ;
Zeitschriftenartikel
Kochem, A.; Neese, F.; van Gastel, M. Spectroscopic and Quantum Chemical Study of the Ni(PPh2NC6H4CH2P(O)(OEt)22)2 Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State. The Journal of Physical Chemistry C 2014, 118, 2350–2360.
Zeitschriftenartikel
Riplinger, C.; Bill, E.; ; ; ; Neese, F. New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations. Chemistry – A European Journal 2014, 20, 1602–1614.
Zeitschriftenartikel
Liakos, D. G.; ; Neese, F.; ; Excitation Wavelength Dependent O2 Release from Copper(II)–Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies. Journal of the American Chemical Society 2014, 136, 1260–1263.
;
Zeitschriftenartikel
Klein, E. L.; ; ; ; Krämer, T.; ; Neese, F.; ; Pulsed Electron Paramagnetic Resonance Spectroscopy of 33S-Labeled Molybdenum Cofactor in Catalytically Active Bioengineered Sulfite Oxidase. Inorganic Chemistry 2014, 53, 961–971.
Zeitschriftenartikel
Maganas, D.; Roemelt, M.; Weyhermüller, T.; ; ; ; 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 2014, 16, 264–276.
Buchkapitel (1)
2014
Buchkapitel
Pantazis, D. A.; Cox, N.; Lubitz, W.; Neese, F. Oxygen‐evolving Photosystem II. In Encyclopedia of Inorganic and Bioinorganic Chemistry; , , , Hrsg.; , , , Hrsg.; John Wiley & Sons: Hoboken, 2014.