Sebastian Sinnecker

Calculation of Solvent Shifts on Electronic <b>g</b>-Tensors with the Conductor-Like Screening Model (COSMO) and Its Self-Consistent Generalization to Real Solvents (Direct COSMO-RS)

Sebastian Sinnecker, Arivazhagan Rajendran, Andreas Klamt et al. · The Journal of Physical Chemistry A · 2006 · 581 citations

Natural Sciences, Chemistry, Physics +16

Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in⁵⁷Fe Mössbauer Spectra

Sebastian Sinnecker, Leonardo D. Slep, Eckhard Bill et al. · Inorganic Chemistry · 2005 · 233 citations

Natural Sciences, Chemistry, Physics +17

Spin−Spin Contributions to the Zero-Field Splitting Tensor in Organic Triplets, Carbenes and BiradicalsA Density Functional and Ab Initio Study

Sebastian Sinnecker, Frank Neese · The Journal of Physical Chemistry A · 2006 · 215 citations

Natural Sciences, Chemistry, Physics +17

Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from <i>Escherichia coli</i> and Its His99Ala Ligand Variant

Sebastian Sinnecker, Nina Svensen, Eric W. Barr et al. · Journal of the American Chemical Society · 2007 · 213 citations

Life Sciences, Biochemistry, Chemistry +14

Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory:  Application to a Mn^III/Mn^IV Model Compound

Sebastian Sinnecker, Frank Neese, Louis Noodleman et al. · Journal of the American Chemical Society · 2004 · 192 citations

Natural Sciences, Chemistry, Physics +17