Publikationen

Lohrenz, J. C. W.; Bühl, M.; Weber, M.; Thiel, W. A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts. Journal of Organometallic Chemistry 1999, 592, 11–21.

Antes, I.; Thiel, W. Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods. The Journal of Physical Chemistry A 1999, 103, 9290–9295.

Breidung, J.; Demaison, J.; Margulès, L.; Thiel, W. Equilibrium structure of SiF₄. Chemical Physics Letters 1999, 313, 713–717.

Beckers, H.; Breidung, J.; Bürger, H.; Köppe, R.; Kötting, C.; Sander, W.; Schnöckel, H.; Thiel, W. Difluorosilanethione F₂Si=S by Flash Vacuum Thermolysis of (F₃Si)₂S and by Reaction of SiS with F₂ – Matrix Studies and Ab initio Calculations. European Journal of Inorganic Chemistry 1999, Nr. 11, 2013–2019.

Senzlober, M.; Bürger, H.; Eujen, R.; Gelessus, A.; Thiel, W. Squaric acid difluoride. Journal of Fluorine Chemistry 1999, 99, 99–104.

Lupinetti, A. J.; Jonas, V.; Thiel, W.; Strauss, S. H.; Frenking, G. Trends in Molecular Geometries and Bond Strengths of the Homoleptic d¹⁰ Metal Carbonyl Cations [M(CO)_n]^x+ (M^x+=Cu⁺, Ag⁺, Au⁺, Zn²⁺, Cd²⁺, Hg²⁺; n=1–6): A Theoretical Study. Chemistry – A European Journal 1999, 5, 2573–2583.

Daura, X.; Antes, I.; van Gunsteren, W. F.; Thiel, W.; Mark, A. E. The Effect of Motional Averaging on the Calculation of NMR-Derived Structural Properties. Proteins: Structure, Function, and Genetics 1999, 36, 542–555.

Patchkovskii, S.; Thiel, W. NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O. Journal of Computational Chemistry 1999, 20, 1245.

Reetz, M. T.; Bohres, E.; Goddard, R.; Holthausen, M. C.; Thiel, W. Synthesis, Solid-State Structure, and Electronic Nature of a Phosphinine-Stabilized triangulo Palladium Cluster. Chemistry - A European Journal 1999, 5, 2101–2108.

Demaison, J.; Breidung, J.; Thiel, W.; Papoušek, D. The Equilibrium Structure of Methyl Fluoride. Structural Chemistry 1999, 10, 129–133.

Jonas, V.; Thiel, W. Symmetry Force Fields for Neutral and Ionic Transition Metal Carbonyl Complexes from Density Functional Theory. The Journal of Physical Chemistry A 1999, 103, 1381–1393.

Breidung, J.; Bürger, H.; McNaughton, D.; Senzlober, M.; Thiel, W. Ab initio and high resolution infrared study of FCΞCBr. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy 1999, 55, 695–708.

Breidung, J.; Thiel, W.; Gauss, J.; Stanton, J. F. Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F₂O. The Journal of Chemical Physics 1999, 110, 3687–3696.

Herrmann, A.; Rüttimann, M. W.; Gibtner, T.; Thilgen, C.; Diederich, F.; Mordasini, T.; Thiel, W. Achiral and Chiral Higher Adducts of C₇₀ by Bingel Cyclopropanation. Helvetica Chimica Acta 1999, 82, 261–289.

Jacobsen, H.; Jonas, V.; Werner, D.; Messmer, A.; Panitz, J.-C.; Berke, H.; Thiel, W. Vibrational Spectra of Nitrosyl-Substituted Transition-Metal Hydride Complexes: An Experimental and Theoretical Study of Carbonyldihydronitrosyl(trimethylphosphine)rhenium ([Re(CO)H₂(NO)(PMe₃)₂]). Helvetica Chimica Acta 1999, 82, 297–307.

Breidung, J.; Bürger, H.; Senzlober, M.; Thiel, W. High Resolution FTIR Spectrum of Chlorofluoroethyne, FCCCl, below 1000 cm^–1. Analysis of the ʋ₃, ʋ₄, ʋ₅, 2ʋ₄, ʋ₄ + ʋ₅ and 2ʋ₅ Bands, and ab initio Calculations. Zeitschrift fuer Naturforschung, A: Physical Sciences 1999, 54, 236–244.

Demaison, J.; Margulès, L.; Breidung, J.; Thiel, W.; Bürger, H. Ab initio anharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane. Molecular Physics 1999, 97, 1053–1067.

Jonas, V.; Thiel, W. Theoretical study on linear dicyanide and dicarbonyl complexes of the metals Au, Hg, and Tl. On the possible existence of a [Tl(CO)₂]³⁺ cation. Journal of the Chemical Society, Dalton Transactions 1999, Nr. 21, 3783–3790.