Publikationen von W. Thiel

Mroginski, M. A.; Mark, F.; Thiel, W.; Hildebrandt, P. Quantum mechanics/molecular mechanics calculation of the Raman spectra of the phycocyanobilin chromophore in α-C-phycocyanin. Biophysical Journal 2007, 93, 1885–1894.

Otte, N.; Scholten, M.; Thiel, W. Looking at self-consistent-charge density functional tight binding from a semiempirical perspective. Journal of Physical Chemistry A 2007, 111, 5751–5755.

Reetz, M. T.; Puls, M.; Carballeira, J. D.; Vogel, A.; Jaeger, K.-E.; Eggert, T.; Thiel, W.; Bocola, M.; Otte, N. Learning from directed evolution: Further lessons from theoretical investigations into cooperative mutations in lipase enantioselectivity. ChemBioChem 2007, 8, 106–112.

Senn, H. M.; Thiel, W. QM/MM studies of enzymes. Current Opinion in Chemical Biology 2007, 11, 182–187.

Tuttle, T.; Kraka, E.; Thiel, W.; Cremer, D. A QM/MM study of the bergman reaction of dynemicin a in the minor groove of DNA. Journal of Physical Chemistry B 2007, 111, 8321–8328.

Tuttle, T.; Thiel, W. Substrate orientation in 4-oxalocrotonate tautomerase and its effect on QM/MM energy profiles. Journal of Physical Chemistry B 2007, 111, 7665–7674.

Tuttle, T.; Wang, D.; Thiel, W.; Köhler, J.; Hofmann, M.; Weis, J. Mechanism of olefin hydrosilylation catalyzed by [RuCl(NCCH₃)₅]⁺: A DFT study. Journal of Organometallic Chemistry 2007, 692, 2282–2290.

Waller, M. P.; Bühl, M.; Geethalakshmi, K. R.; Wang, D.; Thiel, W. ⁵¹V NMR chemical shifts calculated from QM/MM models of vanadium chloroperoxidase. Chemistry-A European Journal 2007, 13, 4723–4732.

Yurchenko, S. N.; Thiel, W.; Jensen, P. Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules. Journal of Molecular Spectroscopy 2007, 245, 126–140.

Zheng, J. J.; Altun, A.; Thiel, W. Common system setup for the entire catalytic cycle of cytochrome P450_cam in quantum mechanical/molecular mechanical studies. Journal of Computational Chemistry 2007, 28, 2147–2158.

Altun, A.; Guallar, V.; Friesner, R. A.; Shaik, S.; Thiel, W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450_cam catalysis: A QM/MM study. Journal of the American Chemical Society 2006, 128, 3924–3925.

Altun, A.; Shaik, S.; Thiel, W. Systematic QM/MM investigation of factors that affect the cytochrome P450_cam-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry 2006, 27, 1324–1337.

Breidung, J.; Thiel, W. Thermochemistry of the fluoroformyloxyl radical: A computational study based on coupled cluster theory. Journal of Physical Chemistry A 2006, 110, 1575–1585.

Cané, E.; Di Lonardo, G.; Fusina, L.; Jerzembeck, W.; Bürger, H.; Breidung, J.; Thiel, W. Rotation spectrum and high resolution infrared spectra of the fundamental bands of ¹²¹SbD₃. Determination of the ground state and equilibrium structures. Ab initio calculations of the spectroscopic parameters. Journal of Molecular Structure 2006, 98–110.

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schutz, M.; Thiel, S.; Thiel, W.; Werner, H. J. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie-International Edition 2006, 45, 6856–6859.

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schütz, M.; Thiel, S.; Thiel, W.; Werner, H.-J. High accuracy computation of reaction barriers in enzymes. Angewandte Chemie 2006, 118, 7010–7013.

Fu, A.; List, B.; Thiel, W. Density Functional Study of Enantioselectivity in the 2-Methylproline-Catalyzed α-Alkylation of Aldehydes. The Journal of Organic Chemistry 2006, 71, 320–326.

Fu, A.; Thiel, W. Density functional study of noncovalent catalysis of the Diels-Alder reaction by the neutral hydrogen bond donors thiourea and urea. Journal of Molecular Structure-Theochem 2006, 765, 45–52.

Goossen, L. J.; Koley, D.; Hermann, H. L.; Thiel, W. Palladium monophosphine intermediates in catalytic cross-coupling reactions: A DFT study. Organometallics 2006, 25, 54–67.

Graf, M.; Angermund, K.; Fink, G.; Thiel, W.; Jensen, V. R. Site epimerization in ansa-zirconocene polymerization catalysts. Journal of Organometallic Chemistry 2006, 691, 4367–4378.