Publikationen von W. Thiel

Vyboishchikov, S. E.; Bühl, M.; Thiel, W. Mechanism of olefin metathesis with catalysis by ruthenium carbene complexes: Density functional studies on model systems. Chemistry-A European Journal 2002, 8, 3962–3975.

Reuter, N.; Lin, R.; Thiel, W. Green fluorescent proteins: Empirical force field for the neutral and deprotonated forms of the chromophore. Molecular dynamics simulation's of the wild type and S65T mutant. Journal of Physical Chemistry B 2002, 106, 6310–6321.

Jagadeesh, M. N.; Thiel, W.; Köhler, J.; Fehn, A. Hydrosilylation with bis(alkynyl)(1,5-cyclooctadiene) platinum catalysts: A density functional study of the initial activation. Organometallics 2002, 21, 2076–2087.

Hamprecht, F. A.; Thiel, W.; van Gunsteren, W. F. Chemical library subset selection algorithms: A unified derivation using spatial statistics. Journal of Chemical Information and Computer Sciences 2002, 42, 414–428.

Lennartz, C.; Schäfer, A.; Terstegen, F.; Thiel, W. Enzymatic reactions of triosephosphate isomerase: A theoretical calibration study. Journal of Physical Chemistry B 2002, 106, 1758–1767.

Antes, I.; Thiel, W.; van Gunsteren, W. F. Molecular Dynamics Simulations of Photoactive Yellow Protein (PYP) in Three States of its Photocycle: A Comparison with X-ray and NMR Data and Analysis of the Effects of Glu46 Deprotonation and Mutation. European Biophysics Journal 2002, 31, 504–520.

He, S. G.; Lin, H.; Bürger, H.; Thiel, W.; Ding, Y.; Zhu, Q. S. Calculation of the Si-H stretching-bending overtones in SiHCl₃ employing ab initio potential energy and dipole moment surfaces. Journal of Chemical Physics 2002, 116, 105–111.

Jerzembeck, W.; Bürger, H.; Constantin, L.; Margulès, L.; Demaison, J.; Breidung, J.; Thiel, W. Bismuthine BiH₃: Fact or fiction? High-resolution infrared, millimeter-wave, and ab initio studies. Angewandte Chemie - International Edition 2002, 41, 2550–2552.

Jerzembeck, W.; Bürger, H.; Constantin, L.; Margulès, L.; Demaison, J.; Breidung, J.; Thiel, W. Bismutan BiH₃: Fakt oder Fiktion? Hochauflösende Infrarot-, Millimeterwellen- und Ab-initio-Untersuchungen. Angewandte Chemie 2002, 114, 2659–2661.

Jiao, H. J.; Chen, Z. F.; Hirsch, A.; Thiel, W. Oxa- and thia-fullerenes (C₅₉O, C₅₉S): Closed or opened cages? Physical Chemistry Chemical Physics 2002, 4, 4916–4920.

Schöneboom, J. C.; Lin, H.; Reuter, N.; Thiel, W.; Cohen, S.; Ogliaro, F.; Shaik, S. The Elusive Oxidant Species of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations. Journal of the American Chemical Society 2002, 124, 8142–8151.

Breidung, J.; Thiel, W. Equilibrium structure and fundamental vibrational wavenumbers in monomeric methyllithium CH₃Li: an ab initio study. Journal of Molecular Structure 2001, 599, 239–254.

Beckers, H.; Bogey, M.; Breidung, J.; Bürger, H.; Demaison, J.; Dréan, P.; Paplewski, P.; Thiel, W.; Walters, A. Millimeter-Wave Spectroscopy, High Resolution Infrared Spectrum, Ab Initio Calculations, and Molecular Geometery of FPS. Journal of Molecular Spectroscopy 2001, 210, 213–223.

He, S.-G.; Lin, H.; Thiel, W.; Zhu, Q.-S. Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH₄. Chemical Physics Letters 2001, 349, 131–136.

Jensen, V. R.; Thiel, W. Computational Investigation of Ethylene Insertion into the Metal−Methyl Bond of First-Row Transition Metal(III) Species. Organometallics 2001, 20, 4852–4862.

Chen, Z.; Cioslowski, J.; Moncrieff, N.; Bühl, M.; Hirsch, A.; Thiel, W. Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms. Theoretical Chemistry Accounts 2001, 106, 364–368.

Chen, Z.; Jiao, H.; Bühl, M.; Hirsch, A.; Thiel, W. Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues. Theoretical Chemistry Accounts 2001, 106, 352–363.

Hamprecht, F. A.; Achleitner, U.; Krismer, A. C.; Lindner, K. H.; Wenzel, V.; Strohmenger, H.-U.; Thiel, W.; van Gunsteren, W. F.; Amann, A. Fibrillation power, an alternative method of ECG spectral analysis for prediction of countershock success in a porcine model of ventricular fibrillation. Resuscitation 2001, 50, 287–296.

Chen, Z.; Reuther, U.; Hirsch, A.; Thiel, W. Theoretical Studies on the Substitution Patterns in Heterofullerenes C_70-xN_x and C_70-xB_x (x = 2−10). The Journal of Physical Chemistry A 2001, 105, 8105–8110.

Döhring, A.; Jensen, V. R.; Jolly, P. W.; Thiel, W.; Weber, J. C. Steric control of the chromium-catalyzed oligomerization of ethylene. Macromolecular Symposia 2001, 173, 117–121.