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.; Brookhart, M. S.; 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.; Jaeger, K.-E.; 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.; Cosleou, J.; Demaison, J.; Sarka, K.; 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.; Demaison, J.; D'Eu, J. F.; Margulès, L.; Collet, D.; Mkadmi, E. B.; Perrin, A.; 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.; Figgen, D.; Stoll, H. 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
Bühl, M.; Thiel, W. Density Functional Study of Valence Trapping in a Mixed-Valent Dimanganese Complex. Inorganic Chemistry 2004, 43, 6377–6382.
Journal Article
Chen, Z.; Heine, T.; Jiao, H.; Hirsch, A.; Thiel, W.; von Ragué Schleyer, P. Theoretical Studies on the Smallest Fullerene: from Monomer to Oligomers and Solid States. Chemistry - A European Journal 2004, 10, 963–970.
Journal Article
Chen, Z.; Nagase, S.; Hirsch, A.; Haddon, R. C.; Thiel, W.; von Ragué Schleyer, P. Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study. Angewandte Chemie-International Edition 2004, 43, 1552–1554.
Journal Article
Chen, Z.; Nagase, S.; Hirsch, A.; Haddon, R. C.; Thiel, W.; von Ragué Schleyer, P. Side-Wall Opening of Single-Walled Carbon Nanotubes (SWCNTs) by Chemical Modification: A Critical Theoretical Study. Angewandte Chemie 2004, 116, 1578–1580.
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
Gu, F. L.; Chen, Z.; Jiao, H.; Tian, W. Q.; Aoki, Y.; Thiel, W.; von Ragué Schleyer, P. Study on the Optical and Magnetic Properties of C48N12 Azafullerene Isomers. Physical Chemistry Chemical Physics 2004, 6, 4566–4570.
Journal Article
Häber, T.; Kevorkiants, R.; Thiel, W.; Suhm, M. A. 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
Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. High Resolution Infrared Spectra of the ν14 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.; Cohen, S.; Shaik, S.; Thiel, W. QM/MM Study of the Product-Enzyme Complex in P450Cam Catalysis. Journal of Physical Chemistry B 2004, 108, 10083–10088.
Journal Article
Lu, X.; Chen, Z.; Thiel, W.; von Ragué Schleyer, P.; Huang, R.; Zheng, L. Properties of Fullerene[50] and D-5h Decachlorofullerene[50]: A Computational Study. Journal of the American Chemical Society 2004, 126, 14871–14878.
Journal Article
Schöneboom, J. C.; Cohen, S.; Lin, H.; Shaik, S.; 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.
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