Publikationen von W. Thiel

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.

Senn, H. M.; Thiel, S.; Thiel, W. Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics. Journal of Chemical Theory and Computation 2005, 1, 494–505.

Shaik, S.; Kumar, D.; de Visser, S. P.; Altun, A.; Thiel, W. Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical Reviews 2005, 105, 2279–2328.

Steiger, R.; Bischof, C. H.; Lang, B.; Thiel, W. Using automatic differentiation to compute derivatives for a quantum-chemical computer program. Future Generation Computer Systems 2005, 21, 1324–1332.

Vyboishchikov, S. F.; Thiel, W. Ring-closing olefin metathesis on ruthenium carbene complexes: Model DFT study of stereochemistry. Chemistry-A European Journal 2005, 11, 3921–3935.

Wanko, M.; Hoffmann, M.; Strodet, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating absorption shifts for retinal proteins: Computational challenges. Journal of Physical Chemistry B 2005, 109, 3606–3615.

Yurchenko, S. N.; Breidung, J.; Thiel, W. Vibrational spectrum of BiH₃: Six-dimensional variational calculations on high-level ab initio potential energy surfaces. Theoretical Chemistry Accounts 2005, 114, 333–340.

Yurchenko, S. N.; Carvajal, M.; Jensen, P.; Lin, H.; Zheng, J. J.; Thiel, W. Rotation-vibration motion of pyramidal XY₃ molecules described in the Eckart frame: Theory and application to NH₃. Molecular Physics 2005, 103, 359–378.

Yurchenko, S. N.; Carvajal, M.; Lin, H.; Zheng, J.; Thiel, W.; Jensen, P. Dipole moment and rovibrational intensities in the electronic ground state of NH₃: Bridging the gap between ab initio theory and spectroscopic experiment. Journal of Chemical Physics 2005, 122, 104317.

Yurchenko, S. N.; Thiel, W.; Patchkovskii, S.; Jensen, P. Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH₃. Physical Chemistry Chemical Physics 2005, 7, 573–582.