Publikationen von Walter Thiel

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 (21), S. 3783 - 3790 (1999)

Boudon, C.; Gisselbrecht, J.-P.; Gross, M.; Cardullo, F.; Seiler, P.; Isaacs, L.; Nierengarten, J.-F.; Haldimann, R. F.; Diederich, F.; Mordasini-Denti, T. et al.; Thiel, W.: Propriétés rédox de fullerènes fonctionnalisés. Canadian Journal of Chemical Engineering 76 (7), S. 1008 - 1012 (1998)

Rotger, M.; Boudon, V.; Lavorel, B.; Sommer, S.; Bürger, H.; Breidung, J.; Thiel, W.; Bétrencourt, M.; Deroche, J.-C.: Ab Initio Calculations and High-Resolution Spectroscopy of the Bending Pentad of SiH₂D₂ in the 10–16 μm Region. Journal of Molecular Spectroscopy 192 (2), S. 294 - 308 (1998)

Breidung, J.; Thiel, W.: Anharmonic force field and spectroscopic constants of silene: an ab initio study. Theoretical Chemistry Accounts 100 (1-4), S. 183 - 190 (1998)

Filatov, M.; Thiel, W.: Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies. Chemical Physics Letters 295 (5-6), S. 467 - 474 (1998)

Mordasini, T. Z.; Thiel, W.: Combined Quantum Mechanical and Molecular Mechanical Approaches. Chimia 52 (6), S. 288 - 291 (1998)

Mordasini, T. Z.; Hanser, C.; Thiel, W.: Molecular structure of the fullerene C₇₀ at 825°C: quantum-chemical molecular dynamics simulations. Chemical Physics Letters 288 (2-4), S. 183 - 187 (1998)

Jonas, V.; Thiel, W.: Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls:  Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au). Organometallics 17 (3), S. 353 - 360 (1998)

Patchkovskii, S.; Thiel, W.: C₆₀ Dimers:  A Route to Endohedral Fullerene Compounds? Journal of the American Chemical Society 120 (3), S. 556 - 563 (1998)

Kötting, C.; Sander, W.; Breidung, J.; Thiel, W.; Senzlober, M.; Bürger, H.: A Charge-Transfer Complex of Xenon and Difluorovinylidene. Journal of the American Chemical Society 120 (1), S. 219 - 220 (1998)

Brain, P. T.; Bühl, M.; Robertson, H. E.; Jackson, A. D.; Lickiss, P. D.; MacKerracher, D.; Rankin, D. W. H.; Shah, D.; Thiel, W.: Structures of Ga(hfac)₃ and In(hfac)₃ (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate) in the gas phase as studied by electron diffraction and ab initio calculations. Journal of the Chemical Society, Dalton Transactions (4), S. 545 - 551 (1998)

Filatov, M.; Thiel, W.: Exchange-correlation density functional beyond the gradient approximation. Physical Review A: Atomic, Molecular, and Optical Physics 57 (1), S. 189 - 199 (1998)

Fleischer, H.; Brain, P. T.; Rankin, D. W. H.; Robertson, H. E.; Bühl, M.; Thiel, W.: Gas-phase molecular structures of bis(chloromethylsilyl)amine and bis(chloromethylsilyl)methylamine by electron diffraction and ab initio calculations; experimental support for n(N)–σ*(Si–Cl) hyperconjugation. Journal of the Chemical Society, Dalton Transactions (4), S. 593 - 600 (1998)

Thiel, W.: Embedding. Nachrichten aus Chemie, Technik und Laboratorium 46 (2), S. 198 - 201 (1998)

Barluenga, J.; González, J. M.; Llorente, I.; Campos, P. J.; Rodríguez, M. A.; Thiel, W.: Theoretical evidence for stereoselective lithiations of 2-alkoxy-1,1-diiodo-1-alkenes. An ab initio study. Journal of Organometallic Chemistry 548 (2), S. 185 - 189 (1997)

Breidung, J.; Bürger, H.; Kötting, C.; Kopitzky, R.; Sander, W.; Senzlober, M.; Thiel, W.; Willner, H.: Difluorovinylidene, F₂C=C. Angewandte Chemie, International Edition in English 36 (18), S. 1983 - 1985 (1997)

Patchkovskii, S.; Thiel, W.: Analytical first derivatives of the energy for small CI expansions. Theoretical Chemistry Accounts 98 (1), S. 1 - 4 (1997)

Breidung, J.; Thiel, W.: Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study. Journal of Molecular Spectroscopy 185 (1), S. 115 - 122 (1997)

Bühl, M.; Patchkovskii, S.; Thiel, W.: Interaction energies and NMR chemical shifts of noble gases in C₆₀. Chemical Physics Letters 275 (1-2), S. 14 - 18 (1997)

Dressler, S.; Thiel, W.: Anharmonic force fields from density functional theory. Chemical Physics Letters 273 (1-2), S. 71 - 78 (1997)