Publications of Walter Thiel

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.

Breidung, J.; Thiel, W. Equilibrium Structure and Spectroscopic Constants of Difluorovinylidene: An Ab Initio Study. Journal of Molecular Spectroscopy 2001, 205, 28–37.

Fink, G.; Wendt, R. A.; Angermund, K.; Jensen, V. R.; Thiel, W. Metallocene/MAO Catalyzed Polymerizations of Functionalized Norbornene Derivatives: Copolymerizations Using Ethene, and Terpolymerizations Using Ethene and Norbornene. Polymeric Materials: Science and Engineering 2001, 84, 255–256.

Lin, H.; He, S.-G.; Wang, X.-G.; Yuan, L.-F.; Bürger, H.; D'Eu, J.-F.; Reuter, N.; Thiel, W. The Vibrational Overtones of SiH₄ Isotopomers: Experimental Wavenumbers, Assignment, Ab Initio Dipole Moment Surfaces and Intensities. Physical Chemistry Chemical Physics 2001, 3, 3506–3517.

Berweger, C. D.; Thiel, W.; van Gunsteren, W. F. Molecular-Dynamics Simulation of the β Domain of Metallothionein with a Semi-Empirical Treatment of the Metal Core. Proteins: Structure, Function, and Genetics 2000, 41, 299–315.

Chen, Z.; Jiao, H.; Hirsch, A.; Thiel, W. Fullerenes Cⁿ₃₆ (n = 0,2+, 2−) and their B- and N-Doped Analogues. Chemical Physics Letters 2000, 329, 47–51.

Willner, H.; Bach, C.; Wartchow, R.; Wang, C.; Rettig, S. J.; Trotter, J.; Jonas, V.; Thiel, W.; Aubke, F. Syntheses, Molecular Structures, and Vibrational Spectra of Chloropentacarbonylrhodium(III) and -Iridium(III) Undecafluorodiantimonate(V), [Rh(CO)₅Cl][Sb₂F₁₁]₂ and [Ir(CO)₅Cl][Sb₂F₁₁]₂:  An Experimental and Density Functional Study. Inorganic Chemistry 2000, 39, 1933–1942.

Weber, W.; Thiel, W. Orthogonalization Corrections for Semiempirical Methods. Theoretical Chemistry Accounts 2000, 103, 495–506.

Breidung, J.; Thiel, W. Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An Ab Initio Study. Zeitschrift für anorganische und allgemeine Chemie 2000, 626, 362–367.

Patchkovskii, S.; Thiel, W. Nucleus-Independent Chemical Shifts from Semiempirical Calculations. Journal of Molecular Modeling 2000, 6, 67–75.