Publications
Journal Article (19)
2004
Journal Article
Karafilidis, C.; Hermann, H.; Rufiñska, A.; Gabor, B.; Mynott, R. J.; Breitenbruch, G.; Weidenthaler, C.; Rust, J.; Joppek, W.; ; Thiel, W.; Fink, G. Metallocene‐Catalyzed C7‐Linkage in the Hydrooligomerization of Norbornene by σ‐Bond Metathesis: Insight into the Microstructure of Polynorbornene. Angewandte Chemie International Edition 2004, 43, 2444–2446.
Journal Article
Bocola, M.; Otte, N.; ; Reetz, M. T.; Thiel, W. Learning from Directed Evolution: Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity. ChemBioChem 2004, 5, 214–223.
Journal Article
Breidung, J.; ; ; ; Thiel, W. Ab Initio Anharmonic Force Field, Molecular Parameters, Equilibrium Structure and Enthalpy of Formation of Fluoroform. Molecular Physics 2004, 102, 1827–1841.
Journal Article
Breidung, J.; ; ; ; ; ; ; Thiel, W. Ground-State Constants, Ab Initio Anharmonic Force Field, and Equilibrium Structure of F2BOH. Journal of Molecular Spectroscopy 2004, 228, 7–22.
Journal Article
Breidung, J.; Thiel, W.; ; A Systematic Ab Initio Study of the Equilibrium Geometry and Vibrational Wave Numbers of Bismuthine. Journal of Chemical Physics 2004, 120, 10404–10413.
Journal Article
Gooßen, L. J.; Koley, D.; Hermann, H.; Thiel, W. The Mechanism of the Oxidative Addition of Aryl Halides to Pd-Catalysts: a DFT Investigation. Chemical Communications (Cambridge, U. K.) 2004, No. 19, 2141–2143.
Journal Article
Kevorkiants, R.; Thiel, W.; The Performance of the Semi-Empirical AM1 Method on Small and Nanometre-Sized N2O Clusters. Physical Chemistry Chemical Physics 2004, 6, 4939–4949.
;
Journal Article
Breidung, J.; Thiel, W. High Resolution Infrared Spectra of the ν1-ν4 Bands of BiH3, and Ab Initio Calculations of the Spectroscopic Parameters. Journal of Molecular Spectroscopy 2004, 226, 32–44.
; ;
Journal Article
Lin, H.; Schoneboom, J. C.; ; ; Thiel, W. QM/MM Study of the Product-Enzyme Complex in P450Cam Catalysis. Journal of Physical Chemistry B 2004, 108, 10083–10088.
Journal Article
Schöneboom, J. C.; ; Lin, H.; ; Thiel, W. Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C-H Hydroxylation of Camphor by Cytochrome P450Cam: Theory Supports a Two-State Rebound Mechanism. Journal of the American Chemical Society 2004, 126, 4017–4034.
Journal Article
Schöneboom, J. C.; Thiel, W. The Resting State of p450Cam A QM/MM Study. Journal of Physical Chemistry B 2004, 108, 7468–7478.
Journal Article
Thiel, W. Ab Initio Vibration-Rotation Spectroscopy. CHIMIA 2004, 58, 276–280.
Journal Article
Wendt, R. A.; Angermund, K.; Jensen, V.; Thiel, W.; Fink, G. Ethene Copolymerization with Trialkylsilyl Protected Polar Norbornene Derivates. Macromolecular Chemistry and Physics 2004, 205, 308–318.