Publikationen von Sebastian Sinnecker

Zeitschriftenartikel (8)

2007
Zeitschriftenartikel
Sinnecker, S.; Svensen, N.; Barr, E. W.; Ye, S.; Bollinger Jr., J. M.; Neese, F.; Krebs, C.: Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant. Journal of the American Chemical Society 129 (19), S. 6168 - 6179 (2007)
2006
Zeitschriftenartikel
Sinnecker, S.; Neese, F.: Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and Biradicals - A Density Functional and Ab Initio Study. The Journal of Physical Chemistry A 110 (44), S. 12267 - 12275 (2006)
Zeitschriftenartikel
Sinnecker, S.; Neese, F.: QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case study. Journal of Computational Chemistry 27 (12), S. 1463 - 1475 (2006)
Zeitschriftenartikel
Sinnecker, S.; Rajendran, A.; Klamt, A.; Diedenhofen, M.; Neese, F.: Calculation of Solvent Shifts on Electronic g-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS). The Journal of Physical Chemistry A 110 (6), S. 2235 - 2245 (2006)
2005
Zeitschriftenartikel
Sinnecker, S.; Neese, F.; Lubitz, W.: Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state. Journal of Biological Inorganic Chemistry 10 (5), S. 231 - 238 (2005)
Zeitschriftenartikel
Sinnecker, S.; Slep, L. D.; Bill, E.; Neese, F.: Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry 44 (7), S. 2245 - 2254 (2005)
2004
Zeitschriftenartikel
Sinnecker, S.; Neese, F.; Noodleman, L.; Lubitz, W.: Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory:  Application to a MnIII/MnIV Model Compound. Journal of the American Chemical Society 126 (8), S. 2613 - 2622 (2004)
Zeitschriftenartikel
Sinnecker, S.; Reijerse, E. J.; Neese, F.; Lubitz, W.: Hydrogen Bond Geometries from Electron Paramagnetic Resonance and Electron−Nuclear Double Resonance Parameters:  Density Functional Study of Quinone Radical Anion−Solvent Interactions. Journal of the American Chemical Society 126 (10), S. 3280 - 3290 (2004)
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