Publikationen von Walter Thiel

Thiel, W. Computatioal methods for large molecules. Journal of Molecular Structure: Theochem 1997, 398-399, 1–6.

Bailleux, S.; Bogey, M.; Demaison, J.; Bürger, H.; Senzlober, M.; Breidung, J.; Thiel, W.; Fajgar, R.; Pola, J. The equilibrium structure of silene H₂C=SiH₂ from millimeter wave spectra and from ab initio calculations. The Journal of Chemical Physics 1997, 106, 10016–10026.

Bühl, M.; Thiel, W. A Density Functional Study of the Rotational Barrier of Tricarbonyl(η⁴-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra. Inorganic Chemistry 1997, 36, 2922–29024.

Bürger, H.; Weinrath, P.; Dressler, S.; Hansen, T.; Thiel, W. High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO₃F. Journal of Molecular Spectroscopy 1997, 183, 139–150.

Cardullo, F.; Seiler, P.; Isaacs, L.; Nierengarten, J.-F.; Haldimann, R. F.; Diederich, F.; Mordasini-Denti, T.; Thiel, W.; Boudon, C.; Gisselbrecht, J.-P.; Gross, M. Bis- through Tetrakis-Adducts of C₆₀ by Reversible Tether-Directed Remote Functionalization and systematic investigation of the changes in fullerene properties as a function of degree, pattern, and nature of functionalization. Helvetica Chimica Acta 1997, 80, 343–371.

Patchkovskii, S.; Thiel, W. Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene. Helvetica Chimica Acta 1997, 80, 495–509.

Breidung, J.; Thiel, W.; Demaison, J. Equilibrium structure of PH₂Br. Chemical Physics Letters 1997, 266, 515–520.

McGrady, G. S.; Downs, A. J.; Bednall, N. C.; McKean, D. D.; Thiel, W.; Jonas, V.; Frenking, G.; Scherer, W. Infrared Spectrum and Structure of Me₂TiCl₂ and Quantum Mechanical Calculations of Geometries and Force Fields for MeTiCl₃ and Me₂TiCl₂. The Journal of Physical Chemistry A 1997, 101, 1951–1968.

Heyd, J.; Thiel, W.; Weber, W. Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations. Journal of Molecular Structure: Theochem 1997, 391, 125–130.

Patchkovskii, S.; Thiel, W. Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation. The Journal of Chemical Physics 1997, 106, 1796–1799.

Filatov, M.; Thiel, W. A new gradient-corrected exchange-correlation density functional. Molecular Physics 1997, 91, 847–859.

Filatov, M.; Thiel, W. A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model. International Journal of Quantum Chemistry 1997, 62, 603–616.

Filatov, M.; Thiel, W. A nonlocal correlation energy density functional from a Coulomb hole model. International Journal of Quantum Chemistry 1997, 62, 603–616.

Dréan, P.; Paplewski, M.; Demaison, J.; Breidung, J.; Thiel, W.; Beckers, H.; Bürger, H. Millimeter-Wave Spectra, ab Initio Calculations, and Structures of Fluorophosphane and Chlorophosphane. Inorganic Chemistry 1996, 35, 7671–7678.

Bailleux, S.; Bogey, M.; Breidung, J.; Bürger, H.; Fajgar, R.; Liu, Y.; Pola, J.; Senzlober, M.; Thiel, W. Silaethene H₂C=SiH₂: Millimeter Wave Spectrum and Ab Initio Calculations. Angewandte Chemie, International Edition in English 1996, 35, 2513–2515.

Breidung, J.; Hansen, T.; Thiel, W. Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study. Journal of Molecular Spectroscopy 1996, 179, 73–78.

Jonas, V.; Thiel, W. Theoretical study of the vibrational spectra of the transition‐metal carbonyl hydrides HM(CO)₅ (M=Mn, Re), H₂M(CO)₄ (M=Fe, Ru, Os), and HM(CO)₄ (M=Co, Rh, Ir). The Journal of Chemical Physics 1996, 105, 3636–3648.

Patchkovskii, S.; Thiel, W. Analytical second derivatives of the energy in MNDO methods. Journal of Computational Chemistry 1996, 17, 1318–1327.

Patchkovskii, S.; Thiel, W. How Does Helium Get into Buckminsterfullerene? Journal of the American Chemical Society 1996, 118, 7164–7172.

Bakowies, D.; Thiel, W. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches. The Journal of Physical Chemistry 1996, 100, 10580–10594.