Publications of W. Thiel
All genres
Journal Article (627)
2005
Journal Article
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.
;
Journal Article
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.
Journal Article
Thiel, W.; Smooth Solvation Method for d-Orbital Semiempirical Calculations of Biological Reactions. 1. Implementation. Journal of Physical Chemistry B 2005, 109, 9799–9809.
; ;
Journal Article
Koslowski, A.; Thiel, W. Generic Implementation of Semi-Analytical CI Gradients for NDDO-Type Methods. Theoretical Chemistry Accounts 2005, 114, 84–89.
;
Journal Article
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.
Journal Article
Schöneboom, J. C.; ; 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.
Journal Article
Senn, H. M.; ; 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.
Journal Article
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.
Journal Article
Thiel, W. Using Automatic Differentiation to Compute Derivatives for a Quantum-Chemical Computer Program. Future Generation Computer Systems 2005, 21, 1324–1332.
; ; ;
Journal Article
Thiel, W. Ring-Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of Stereochemistry. Chemistry-A European Journal 2005, 11, 3921–3935.
;
Journal Article
Koslowski, A.; Thiel, W.; ; ; Calculating Absorption Shifts for Retinal Proteins: Computational Challenges. Journal of Physical Chemistry B 2005, 109, 3606–3615.
; ; ;
Journal Article
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.
Journal Article
Yurchenko, S. N.; ; ; 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.
Journal Article
Yurchenko, S. N.; ; Lin, H.; Zheng, J.; Thiel, W.; 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.
Journal Article
Yurchenko, S. N.; Thiel, W.; ; 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.