Publications of Walter Thiel

Thiel, W. Nonlinear Transformation of Anharmonic Normal Coordinate Force Constants. Molecular Physics 1989, 68, 427–432.

Breidung, J.; Thiel, W.; Komornicki, A. Analytical Second Derivatives for Effective Core Potentials. Chemical Physics Letters 1988, 153, 76–81.

Thiel, W.; Yamaguchi, Y.; Schaefer, H. F. The Anharmonic Force Fields of Silyl Fluoride and Silyl Chloride. Journal of Molecular Spectroscopy 1988, 132, 193–206.

Thiel, W.; Scuseria, G.; Schaefer, H. F.; Allen, W. D. The Anharmonic Force Fields of HOF and F₂O. The Journal of Chemical Physics 1988, 89, 4965–4975.

Breidung, J.; Thiel, W. Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Fluorophosphines PH_nF_3−n (n = 0−3). The Journal of Physical Chemistry 1988, 92, 5597–5602.

Breidung, J.; Thiel, W.; Komornicki, A. Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Fluorophosphoranes PH_nF_5−n (n = 0−5). The Journal of Physical Chemistry 1988, 92, 5603–5611.

Schneider, W.; Thiel, W.; Komornicki, A. Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Phosphine Oxides and Sulfides R₃PY (R = H, F, CH₃; Y = O, S). The Journal of Physical Chemistry 1988, 92, 5611–5619.

Higgins, D.; Thomson, C.; Thiel, W. Comparison of Semiempirical MO Methods for Open-Shell Systems. Journal of Computational Chemistry 1988, 9, 702–707.

Thiel, W. SEMIEMPIRICAL METHODS: CURRENT STATUS AND PERSPECTIVES. Tetrahedron 1988, 44, 7393–7408.

Thiel, W. FAST SEMIEMPIRICAL GEOMETRY OPTIMIZATIONS. Journal of Molecular Structure: Theochem 1988, 163, 415–429.

Schneider, W.; Thiel, W. Ab Initio Calculation of Harmonic Force Fields and Vibrational Spectra for the Methyl, Silyl, Germyl, and Stannyl Halides. The Journal of Chemical Physics 1987, 86, 923–936.

Cremer, D.; Thiel, W. On the Importance of Size-Consistency Corrections in Semiempirical MNDOC Calculations. Journal of Computational Chemistry 1987, 8, 48–50.

Schröder, S.; Thiel, W. Correlation Effects on Semiempirical Transition States. Journal of the American Chemical Society 1986, 108, 7985–7989.

Schröder, S.; Thiel, W. COMPARISON OF SEMIEMPIRICAL AND AB INITIO TRANSITION STATES FOR ORGANIC REACTIONS. Journal of Molecular Structure (Theochem) 1986, 138, 141–150.

Hicks, M. G.; Thiel, W. Reference Energies in Semiempirical Parametrizations. Journal of Computational Chemistry 1986, 7, 213–218.

Schröder, S.; Thiel, W. Comparison of Semiempirical and Ab Initio Transition States. Journal of the American Chemical Society 1985, 107, 4422–4430.

Halevi, E. A.; Thiel, W. THE REACTIVE EXCITED STATE OF NAPHTHVALENE AND ITS PHOTOCHEMISTRY: A QUALITATIVE AND QUANTITATIVE THEORETICAL INVESTIGATION. Journal of Photochemistry 1985, 28, 373–381.

Kreile, J.; Schweig, A.; Thiel, W. SHAPE RESONANCES IN PHOTOIONIZATION: CORRELATION WITH STO-3G MO RESULTS. Chemical Physics Letters 1984, 108, 259–265.

Thiel, W. THEORETICAL ANALYSIS OF PHOTOELECTRON ANGULAR DISTRIBUTIONS IN HYDROGEN CHLORIDE. Journal of Electron Spectroscopy and Related Phenomena 1984, 34, 399–405.

Kreile, J.; Schweig, A.; Thiel, W. SHAPE RESONANCES IN THE VALENCE-SHELL PHOTOIONIZATION OF CYANOGEN. Chemical Physics Letters 1983, 100, 351–357.