Publications

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.

Thiel, W. Computatioal Methods for Large Molecules. Journal of Molecular Structure: Theochem 1997, 398-399, 1–6.

Bailleux, S.; Bogey, M.; Demaison, J.; Bürger, H.; Senzlober, M.; Breidung, J.; Thiel, W.; Fajgar, R.; Pola, J. The Equilibrium Structure of Silene H₂C=SiH₂ from Millimeter Wave Spectra and from Ab Initio Calculations. The Journal of Chemical Physics 1997, 106, 10016–10026.

Bühl, M.; Thiel, W. A Density Functional Study of the Rotational Barrier of Tricarbonyl(η⁴-Norbornadiene)Iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra. Inorganic Chemistry 1997, 36, 2922–29024.

Bürger, H.; Weinrath, P.; Dressler, S.; Hansen, T.; Thiel, W. High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO₃F. Journal of Molecular Spectroscopy 1997, 183, 139–150.

Cardullo, F.; Seiler, P.; Isaacs, L.; Nierengarten, J.-F.; Haldimann, R. F.; Diederich, F.; Mordasini-Denti, T.; Thiel, W.; Boudon, C.; Gisselbrecht, J.-P.; Gross, M. Bis- through Tetrakis-Adducts of C₆₀ by Reversible Tether-Directed Remote Functionalization and Systematic Investigation of the Changes in Fullerene Properties as a Function of Degree, Pattern, and Nature of Functionalization. Helvetica Chimica Acta 1997, 80, 343–371.

Patchkovskii, S.; Thiel, W. Radical Impurity Mechanisms for Helium Incorporation into Buckminsterfullerene. Helvetica Chimica Acta 1997, 80, 495–509.

Breidung, J.; Thiel, W.; Demaison, J. Equilibrium Structure of PH₂Br. Chemical Physics Letters 1997, 266, 515–520.

McGrady, G. S.; Downs, A. J.; Bednall, N. C.; McKean, D. D.; Thiel, W.; Jonas, V.; Frenking, G.; Scherer, W. Infrared Spectrum and Structure of Me₂TiCl₂ and Quantum Mechanical Calculations of Geometries and Force Fields for MeTiCl₃ and Me₂TiCl₂. The Journal of Physical Chemistry A 1997, 101, 1951–1968.

Heyd, J.; Thiel, W.; Weber, W. Rotation and Inversion Barriers in N-Methylmethanesulfonamide from Ab Initio Calculations. Journal of Molecular Structure: Theochem 1997, 391, 125–130.

Patchkovskii, S.; Thiel, W. Equilibrium Yield for Helium Incorporation into Buckminsterfullerene: Quantum-Chemical Evaluation. The Journal of Chemical Physics 1997, 106, 1796–1799.

Filatov, M.; Thiel, W. A New Gradient-Corrected Exchange-Correlation Density Functional. Molecular Physics 1997, 91, 847–859.

Filatov, M.; Thiel, W. A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model. International Journal of Quantum Chemistry 1997, 62, 603–616.

Filatov, M.; Thiel, W. A Nonlocal Correlation Energy Density Functional from a Coulomb Hole Model. International Journal of Quantum Chemistry 1997, 62, 603–616.

Boudon, C.; Gisselbrecht, J. P.; Gross, M.; Cardullo, F.; Seiler, P.; Isaacs, L.; Nierengarten, J. F.; Haldimann, R.; Diederich, F.; Mordasini-Denti, T.; Thiel, W. REDOX BEHAVIOUR OF MONO- THROUGH HEXAKIS-ADDUCTS OF C₆₀ FULLERENE. In Fullerenes: Recent Advances in the Physics and Chemistry of Fullerenes and Related Materials, Vol. 5; Ruoff, R. S., Kadish, K. M., Eds.; Ruoff, R. S., Kadish, K. M., Series Eds.; The Electrochemical Society: Pennington, NJ, 1997; Vol. 5, pp 95–98.