Publikationen von Walter Thiel

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

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 106 (24), S. 10016 - 10026 (1997)

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 36 (13), S. 2922 - 29024 (1997)

Bürger, H.; Weinrath, P.; Dressler, S.; Hansen, T.; Thiel, W.: High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO₃F. Journal of Molecular Spectroscopy 183 (1), S. 139 - 150 (1997)

Cardullo, F.; Seiler, P.; Isaacs, L.; Nierengarten, J.-F.; Haldimann, R. F.; Diederich, F.; Mordasini-Denti, T.; Thiel, W.; Boudon, C.; Gisselbrecht, J.-P. et al.; 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 80 (2), S. 343 - 371 (1997)

Patchkovskii, S.; Thiel, W.: Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene. Helvetica Chimica Acta 80 (2), S. 495 - 509 (1997)

Breidung, J.; Thiel, W.; Demaison, J.: Equilibrium structure of PH₂Br. Chemical Physics Letters 266 (5-6), S. 515 - 520 (1997)

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 101 (10), S. 1951 - 1968 (1997)

Heyd, J.; Thiel, W.; Weber, W.: Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations. Journal of Molecular Structure: Theochem 391 (1-2), S. 125 - 130 (1997)

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

Filatov, M.; Thiel, W.: A new gradient-corrected exchange-correlation density functional. Molecular Physics 91 (5), S. 847 - 859 (1997)

Filatov, M.; Thiel, W.: A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model. International Journal of Quantum Chemistry 62 (6), S. 603 - 616 (1997)

Filatov, M.; Thiel, W.: A nonlocal correlation energy density functional from a Coulomb hole model. International Journal of Quantum Chemistry 62 (6), S. 603 - 616 (1997)

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 35 (26), S. 7671 - 7678 (1996)

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 35 (21), S. 2513 - 2515 (1996)

Breidung, J.; Hansen, T.; Thiel, W.: Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study. Journal of Molecular Spectroscopy 179 (1), S. 73 - 78 (1996)

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 105 (9), S. 3636 - 3648 (1996)

Patchkovskii, S.; Thiel, W.: Analytical second derivatives of the energy in MNDO methods. Journal of Computational Chemistry 17 (11), S. 1318 - 1327 (1996)

Patchkovskii, S.; Thiel, W.: How Does Helium Get into Buckminsterfullerene? Journal of the American Chemical Society 118 (30), S. 7164 - 7172 (1996)

Bakowies, D.; Thiel, W.: Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches. The Journal of Physical Chemistry 100 (25), S. 10580 - 10594 (1996)