Thiel, W.; Voityuk, A. A. Extension of MNDO to d orbitals: parameters and results for silicon. Journal of Molecular Structure (Theochem) 1994, 313, 141–154.

Thiel, W. Recent Theoretical Fullerene Research. Chimia 1994, 48, 447–448.

Heinemann, C.; Herrmann, W. A.; Thiel, W. Theoretical study of stable silylenes and germylenes. Journal of Organometallic Chemistry 1994, 475, 73–84.

Bürger, H.; Kuna, R.; Ma, S.; Breidung, J.; Thiel, W. The vibrational spectra of krypton and xenon difluoride: High‐resolution infrared studies and ab initio calculations. The Journal of Chemical Physics 1994, 101, 1–14.

Bühl, M.; Thiel, W.; Jiao, H.; Schleyer, P. von R.; Saunders, M.; Anet, F. A. L. Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio Study. Journal of the American Chemical Society 1994, 116, 6005–6006.

Breidung, J.; Thiel, W. Theoretical study of the harmonic and anharmonic force fields of phosphorus pentafluoride. Journal of Molecular Structure 1994, 320, 39–47.

Heinemann, C.; Thiel, W. Ab initio study on the stability of diaminocarbenes. Chemical Physics Letters 1994, 217, 11–16.

Hoos, R.; Naughton, A. B.; Thiel, W.; Vasella, A.; Weber, W.; Rupitz, K.; Withers, S. G. D-Gluconhydroximo-1,5-lactam and Related N-Arylcarbamates Theoretical Calculations, Structure, Synthesis, and Inhibitory Effect on β-Glucosidases. Helvetica Chimica Acta 1993, 76, 2666–2686.

Kolb, M.; Thiel, W. Beyond the MNDO model: Methodical considerations and numerical results. Journal of Computational Chemistry 1993, 14, 775–789.

Kolb, M.; Thiel, W. Beyond the MNDO model: Methodical considerations and numerical results. Journal of Computational Chemistry 1993, 14, 775–789.

Hein, T. A.; Thiel, W.; Lee, T. J. Ab Initio Study of the Stability and Vibrational Spectra of Plumbane, Methylplumbane, and Homologous compounds. The Journal of Chemical Physics 1993, 97, 4381–4385.

Slanina, Z.; François, J.-P.; Bakowies, D.; Thiel, W. Fullerene C₇₈ isomers: temperature dependence of their calculated relative stabilities. Journal of Molecular Structure (Theochem) 1993, 279, 213–216.

Kolb, M.; Thiel, W. MNDO Parameters for Helium: Optimization, Tests, and Application to Endohedral Fullerene—Helium Complexes. Journal of Computational Chemistry 1993, 14, 37–44.

Slanina, Z.; François, J.-P.; Kolb, M.; Bakowies, D.; Thiel, W. Calculated Relative Stabilities of C₈₄. Fullerene Science and Technology 1993, 1, 221–230.

Bakowies, D.; Kolb, M.; Thiel, W.; Richard, S.; Ahlrichs, R.; Kappes, M. M. Quantum-chemical study of C₈₄ fullerene isomers. Chemical Physics Letters 1992, 200, 411–417.

Thiel, W.; Voityuk, A. A. Extension of MNDO to d Orbitals: Parameters and Results for the Halogens. International Journal of Quantum Chemistry 1992, 44, 807–829.

Thiel, W.; Voityuk, A. A. Extension of the MNDO formalism to d orbitals: Integral approximations and preliminary numerical results. Theoretica Chimica Acta 1992, 81, 391–404.

Ernsting, N. P.; Arthen-Engeland, T.; Rodriguez, M. A.; Thiel, W. State‐selectivity of excited‐state intramolecular proton transfer in a ‘‘double’’ benzoxazole: Jet spectroscopy and semiempirical calculations. The Journal of Chemical Physics 1992, 97, 3914–3919.

Bakowies, D.; Gelessus, A.; Thiel, W. Quantum-chemical study of C₇₈ fullerene isomers. Chemical Physics Letters 1992, 197, 324–329.

Brumm, M.; Frenking, G.; Thiel, W.; Breidung, J. Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl₂⁺ and ONClF⁺. Chemical Physics Letters 1992, 197, 330–334.