Publikationen von W. Thiel

Yurchenko, S. N.; Zheng, J. G.; Lin, H.; Jensen, P.; Thiel, W. Potential-energy surface for the electronic ground state of NH₃ up to 20,000 cm⁻¹ above equilibrium. Journal of Chemical Physics 2005, 123, 134308.

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.

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.

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.

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.

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.

Bühl, M.; Thiel, W. Density functional study of valence trapping in a mixed-valent dimanganese complex. Inorganic Chemistry 2004, 43, 6377–6382.

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.

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.

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.

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, Nr. 19, 2141–2143.

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.

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.

Jerzembeck, W.; Bürger, H.; 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.

Lin, H.; Schoneboom, J. C.; Cohen, S.; Shaik, S.; Thiel, W. QM/MM study of the product-enzyme complex in P450_cam catalysis. Journal of Physical Chemistry B 2004, 108, 10083–10088.

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.

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 P450_cam: Theory supports a two-state rebound mechanism. Journal of the American Chemical Society 2004, 126, 4017–4034.

Schöneboom, J. C.; Thiel, W. The resting state of p450_cam A QM/MM study. Journal of Physical Chemistry B 2004, 108, 7468–7478.

Thiel, W. Ab initio vibration-rotation spectroscopy. CHIMIA 2004, 58, 276–280.

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.