Publications of 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.