Publications

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.

Malagoli, M.; Thiel, W. A Semiempirical Approach to Nonlinear Optical Properties of Large Molecules at the MNDO and Level. Chemical Physics 1996, 206, 73–85.

Thiel, W.; Voityuk, A. A. Erratum: Extension of the MNDO Formalism to d Orbitals: Integral Approximations and Preliminary Numerical Results. Theoretica Chimica Acta 1996, 93, 315.

Bürger, H.; Ma, S.; Breidung, J.; Thiel, W. Ab Initio Calculations and High Resolution Infrared Investigation on XeF₄. The Journal of Chemical Physics 1996, 104, 4945–4953.

Patchkovskii, S.; Thiel, W. Analytical First Derivatives of the Energy in the MNDO Half-Electron Open-Shell Treatment. Theoretica Chimica Acta 1996, 93, 87–99.

Bakowies, D.; Thiel, W. Semiempirical Treatment of Electrostatic Potentials and Partial Charges in Combined Quantum Mechanical and Molecular Mechanical Approaches. Journal of Computational Chemistry 1996, 17, 87–108.

Thiel, W.; Voityuk, A. A. Extension of MNDO to d Orbitals:  Parameters and Results for the Second-Row Elements and for the Zinc Group. The Journal of Physical Chemistry 1996, 100, 616–626.

Cioslowski, J.; Patchkovskii, S.; Thiel, W. Electronic Structures, Geometries, and Energetics of Highly Charged Cations of the C₆₀ Fullerene. Chemical Physics Letters 1996, 248, 116–120.

Bakowies, D.; Bühl, M.; Patchkovskii, S.; Thiel, W. Theoretical Studies on Giant Fullerenes and on Endohedral Fullerene Complexes. In Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Vol. 3; Kadish, K. M., Ruoff, R. S., Eds.; Kadish, K. M., Ruoff, R. S., Series Eds.; The Electrochemical Society, Inc.: Pennington, NJ, 1996; Vol. 3.

Thiel, W. Perspectives on Semiempirical Molecular Orbital Theory. In Advances in Chemical Physics, Vol. 93; Prigogine, I., Rice, S. A., Eds.; Prigogine, I., Rice, S. A., Series Eds.; John Wiley & Sons, Inc.: New York, 1996; Vol. 93, pp 703–757.