Publications

Schöneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry:  A QM/MM Study of Its EPR and Mössbauer Parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.

Wanko, M.; Hoffmann, M.; Strodel, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating Absorption Shifts for Retinal Proteins:  Computational Challenges. The Journal of Physical Chemistry B 2005, 109, 3606–3615.

Altun, A.; Thiel, W. Combined Quantum Mechanical/Molecular Mechanical Study on the Pentacoordinated Ferric and Ferrous Cytochrome P450 _Cam Complexes. Journal of Physical Chemistry B 2005, 109, 1268–1280.

Cane, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. Rotation Spectrum and Infrared Fundamental Bands of ¹²³SbD₃. Determination of Molecular Geometry and Ab Initio Calculations of Spectroscopic Parameters. Molecular Physics 2005, 103, 557–577.

Derat, E.; Cohen, S.; Shaik, S.; Altun, A.; Thiel, W. Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum Mechanical/Molecular Mechanical Study. Journal of the American Chemical Society 2005, 127, 13611–13621.

Funcke, S. A.; Otte, N.; Eggert, T.; Bocola, M.; Jaeger, K.-E.; Thiel, W. Combination of Computational Prescreening and Experimental Library Construction Can Accelerate Enzyme Optimization by Directed Evolution. Protein Engineering Design & Selection 2005, 18, 509–514.

Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. Mechanistic Pathways for Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A DFT Study. Organometallics 2005, 24, 2398–2410.

Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. The Palladium-Catalyzed Cross-Coupling Reaction of Carboxylic Anhydrides with Arylboronic Acids: A DFT Study. Journal of the American Chemical Society 2005, 127, 11102–11114.

Gregersen, B. A.; Khandogin, J.; Thiel, W.; York, D. M. Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 2. Application to Transphosphorylation Thio Effects in Solution. Journal of Physical Chemistry B 2005, 109, 9810–9817.

Hirao, H.; Kumar, D.; Thiel, W.; Shaik, S. Two States and Two more in the Mechanisms of Hydroxylation and Epoxidation by Cytochrome P450. Journal of the American Chemical Society 2005, 127, 13007–13018.

Huang, S.; Xiao, Z.; Wang, F.; Zhou, J.; Yuan, G.; Zhang, S.; Chen, Z. F.; Thiel, W.; von Rague Schleyer, P.; Zhang, X.; Hu, X.; Chen, B.; Gan, L. Preparation of [5,6]- and [6,6]-Oxahomofullerene Derivatives and their Interconversion by Lewis Acid Assisted Reactions of Fullerene Mixed Peroxides. Chemistry-A European Journal 2005, 11, 5449–5456.

Jensen, V. R.; Graf, M.; Thiel, W. Unusual Temperature Effects in Propene Polymerization Using Stereorigid Zirconocene Catalysts. ChemPhysChem 2005, 6, 1929–1933.

Jensen, V. R.; Koley, D.; Jagadeesh, M. N.; Thiel, W. DFT Investigation of the Single-Center, Two-State Model for the Broken Rate Order of Transition Metal Catalyzed Olefin Polymerization. Macromolecules 2005, 38, 10266–10278.

Kästner, J.; Thiel, W. Bridging the Gap between Thermodynamic Integration and Umbrella Sampling Provides a Novel Analysis Method: "Umbrella Integration". Journal of Chemical Physics 2005, 123, 144104.

Khandogin, J.; Gregersen, B. A.; Thiel, W.; York, D. M. Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 1. Implementation. Journal of Physical Chemistry B 2005, 109, 9799–9809.

Kumar, D.; Hirao, H.; de Visser, S. P.; Zheng, J.; Wang, D.; Thiel, W.; Shaik, S. New Features in the Catalytic Cycle of Cytochrome P450 during the Formation of Compound I from Compound 0. Journal of Physical Chemistry B 2005, 109, 19946–19951.

Patchkovskii, S.; Koslowski, A.; Thiel, W. Generic Implementation of Semi-Analytical CI Gradients for NDDO-Type Methods. Theoretical Chemistry Accounts 2005, 114, 84–89.

Reetz, M. T.; Meiswinkel, A.; Mehler, G.; Angermund, K.; Graf, M.; Thiel, W.; Mynott, R.; Blackmond, D. G. Why are BINOL-Based Monophosphites such Efficient Ligands in Rh-Catalyzed Asymmetric Olefin Hydrogenation? Journal of the American Chemical Society 2005, 127, 10305–10313.

Schöneboom, J. C.; Neese, F.; Thiel, W. Toward Identification of the Compound I Reactive Intermediate in Cytochrome P450 Chemistry: A QM/MM Study of its EPR and Mossbauer Parameters. Journal of the American Chemical Society 2005, 127, 5840–5853.

Senn, H. M.; O'Hagan, D.; Thiel, W. Insight into Enzymatic C-F Bond Formation from QM and QM/MM Calculations. Journal of the American Chemical Society 2005, 127, 13643–13655.