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.

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

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 1998, 192, 294–308.

Breidung, J.; Thiel, W. Anharmonic force field and spectroscopic constants of silene: an ab initio study. Theoretical Chemistry Accounts 1998, 100, 183–190.

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

Mordasini, T. Z.; Thiel, W. Combined Quantum Mechanical and Molecular Mechanical Approaches. Chimia 1998, 52, 288–291.

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

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 1998, 17, 353–360.

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

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 1998, 120, 219–220.

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 1998, Nr. 4, 545–551.

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

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 1998, Nr. 4, 593–600.

Thiel, W. Embedding. Nachrichten aus Chemie, Technik und Laboratorium 1998, 46, 198–201.

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 1997, 548, 185–189.

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 1997, 36, 1983–1985.

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

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

Bühl, M.; Patchkovskii, S.; Thiel, W. Interaction energies and NMR chemical shifts of noble gases in C₆₀. Chemical Physics Letters 1997, 275, 14–18.

Dressler, S.; Thiel, W. Anharmonic force fields from density functional theory. Chemical Physics Letters 1997, 273, 71–78.