Publications

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.

Lin, H.; Bürger, H.; Mkadmi, E. B.; He, S.-G.; Yuan, L.-F.; Breidung, J.; Thiel, W.; Huet, T. R.; Demaison, J. The Si–H Stretching–Bending Overtone Polyads of SiHF₃: Assignments, Band Intensities, Internal Coordinate Force Field, and Ab Initio Dipole Moment Surfaces. The Journal of Chemical Physics 2001, 115, 1378–1391.

Lin, H.; Bürger, H.; He, S.-G.; Yuan, L.-F.; Breidung, J.; Thiel, W. Overtones of the Si−H Stretching−Bending Polyad in SiHD₃: Internal Coordinate Force Field, Ab Initio Dipole Moment Surfaces, and Band Intensities. The Journal of Physical Chemistry A 2001, 105, 6065–6072.

Döhring, A.; Jensen, V. R.; Jolly, P. W.; Thiel, W.; Weber, J. C. Donor-Ligand-Substituted Cyclopentadienylchromium(III) Complexes:  A New Class of Alkene Polymerization Catalyst. 2. Phosphinoalkyl-Substituted Systems. Organometallics 2001, 20, 2234–2245.

Bürger, H.; Lecoutre, M.; Huet, T. R.; Breidung, J.; Thiel, W.; Hänninen, V.; Halonen, L. The (n00), n=3, 4, and 6, Local Mode States of H₃SiD: Fourier Transform Infrared and Laser Photoacoustic Spectra and Ab Initio Calculations of Spectroscopic Parameters. The Journal of Chemical Physics 2001, 114, 8844–8854.

Chen, Z.; Jiao, H.; Hirsch, A.; Thiel, W. BN-Doped Fullerenes:  An NICS Characterization. The Journal of Organic Chemistry 2001, 66, 3380–3383.

Chen, Z.; Jiao, H.; Hirsch, A.; Thiel, W. The 2(N+1)² Rule for Spherical Aromaticity: further Validation. Journal of Molecular Modeling 2001, 7, 161–163.

Möhle, K.; Hofmann, H.-J.; Thiel, W. Description of Peptide and Protein Secondary Structures Employing Semiempirical Methods. Journal of Computational Chemistry 2001, 22, 509–520.

Hamprecht, F. A.; Peter, C.; Daura, X.; Thiel, W.; van Gunsteren, W. F. A Strategy for Analysis of (Molecular) Equilibrium Simulations: Configuration Space Density Estimation, Clustering, and Visualization. The Journal of Chemical Physics 2001, 114, 2079–2089.

Willner, H.; Bodenbinder, M.; Bröchler, R.; Hwang, G.; Rettig, S. J.; Trotter, J.; von Ahsen, B.; Westphal, U.; Jonas, V.; Thiel, W.; Aubke, F. Superelectrophilic Tetrakis(Carbonyl)Palladium(II)- and -Platinum(II) Undecafluorodiantimonate(V), [Pd(CO)₄][Sb₂F₁₁]₂ and [Pt(CO)₄][Sb₂F₁₁]₂:  Syntheses, Physical and Spectroscopic Properties, Their Crystal, Molecular, and Extended Structures, and Density Functional Calculations:  An Experimental, Computational, and Comparative Study. Journal of the American Chemical Society 2001, 123, 588–602.

Beckers, H.; Bürger, H.; Paplewski, P.; Bogey, M.; Demaison, J.; Dréan, P.; Walters, A.; Breidung, J.; Thiel, W. Millimeter-Wave Spectroscopy, High Resolution Infrared Spectrum, Ab Initio Calculations, and Molecular Geometry of FPO. Physical Chemistry Chemical Physics 2001, 3, 4247–4257.

Billeter, S. R.; Hanser, C. F. W.; Mordasini, T. Z.; Scholten, M.; Thiel, W.; van Gunsteren, W. F. Molecular Dynamics Study of Oxygenation Reactions Catalysed by the Enzyme p-Hydroxybenzoate Hydroxylase. Physical Chemistry Chemical Physics 2001, 3, 688–695.