Publikationen

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.