Publications

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.

Bernhardt, E.; Willner, H.; Jonas, V.; Thiel, W.; Aubke, F. The Tetrakis(Carbonyl)Dioxoosmium(VI) Cation: Trans-[OsO₂(CO)₄]²⁺. Angewandte Chemie International Edition 2000, 39, 168–171.

Beckers, H.; Bogey, M.; Breidung, J.; Bürger, H.; Dréan, P.; Paplewski, P.; Thiel, W.; Walters, A. FP=S in the Gas-Phase: Detection by Rotationally Resolved Infrared and Millimetre-Wave Spectra Assisted by Ab-Initio Calculations. Physical Chemistry Chemical Physics 2000, 2, 2467–2469.

Billeter, S. R.; Turner, A. J.; Thiel, W. Linear Scaling Geometry Optimisation and Transition State Search in Hybrid Delocalised Internal Coordinates. Physical Chemistry Chemical Physics 2000, 2, 2177–2186.

Thiel, W. Semiempirical Methods. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; Grotendorst, J., Series ed.; NIC Series; John von Neumann Institute for Computing: Jülich, 2000.