Publications

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, No. 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, No. 4, 593–600.

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

Antes, I.; Thiel, W. On the Treatment of Link Atoms in Hybrid Methods; Gao, J., Thompson, M. A., Eds.; Gao, J., Thompson, M. A., Series Eds.; ACS Symposium Series, Vol. 712: Combined Quantum Mechanical and Molecular Mechanical Methods; American Chemical Society.: Washington, DC, 1998; Vol. 712, pp 50–65.

Thiel, W. MNDO/d. In Encyclopedia of Computational Chemistry; Schleyer, P. von R., Ed.; Schleyer, P. von R., Series ed.; Wiley: Chichester, 1998; pp 1604–1605.

Thiel, W. MNDO. In Encyclopedia of Computational Chemistry; Schleyer, P. von R., Ed.; Schleyer, P. von R., Series ed.; Wiley: Chichester, 1998; pp 1599–1604.

Thiel, W. Thermochemistry from Semiempirical Molecular Orbital Theory; Irikura, K. K., Frurip, D. J., Eds.; Irikura, K. K., Frurip, D. J., Series Eds.; ACS Symposium Series, Vol. 677: Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics; American Chemical Society.: Washington, DC, 1998; Vol. 677, pp 142–161.