Publications of Sebastian Sinnecker
All genres
Journal Article (8)
2007
Journal Article
129 (19), pp. 6168 - 6179 (2007)
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 2006
Journal Article
110 (44), pp. 12267 - 12275 (2006)
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
Journal Article
27 (12), pp. 1463 - 1475 (2006)
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
Journal Article
110 (6), pp. 2235 - 2245 (2006)
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 2005
Journal Article
10 (5), pp. 231 - 238 (2005)
Dimanganese catalase—spectroscopic parameters from broken-symmetry density functional theory of the superoxidized MnIII/MnIV state. Journal of Biological Inorganic Chemistry
Journal Article
44 (7), pp. 2245 - 2254 (2005)
Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in 57Fe Mössbauer Spectra. Inorganic Chemistry 2004
Journal Article
126 (8), pp. 2613 - 2622 (2004)
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
Journal Article
126 (10), pp. 3280 - 3290 (2004)
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