Publikationen
Zeitschriftenartikel (14)
1996
Zeitschriftenartikel
Breidung, J.; Thiel, W.; ; Millimeter-Wave Spectra, ab Initio Calculations, and Structures of Fluorophosphane and Chlorophosphane. Inorganic Chemistry 1996, 35, 7671–7678.
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Zeitschriftenartikel
Breidung, J.; ; ; ; ; ; Thiel, W. Silaethene H2C=SiH2: Millimeter Wave Spectrum and Ab Initio Calculations. Angewandte Chemie, International Edition in English 1996, 35, 2513–2515.
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Zeitschriftenartikel
Breidung, J.; ; Thiel, W. Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study. Journal of Molecular Spectroscopy 1996, 179, 73–78.
Zeitschriftenartikel
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.
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Zeitschriftenartikel
Thiel, W. Analytical second derivatives of the energy in MNDO methods. Journal of Computational Chemistry 1996, 17, 1318–1327.
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Zeitschriftenartikel
Thiel, W. How Does Helium Get into Buckminsterfullerene? Journal of the American Chemical Society 1996, 118, 7164–7172.
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Zeitschriftenartikel
Thiel, W. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches. The Journal of Physical Chemistry 1996, 100, 10580–10594.
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Zeitschriftenartikel
Thiel, W. A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level. Chemical Physics 1996, 206, 73–85.
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Zeitschriftenartikel
Thiel, W.; Erratum: Extension of the MNDO formalism to d orbitals: Integral approximations and preliminary numerical results. Theoretica Chimica Acta 1996, 93, 315.
Zeitschriftenartikel
Breidung, J.; Thiel, W. Ab initio calculations and high resolution infrared investigation on XeF4. The Journal of Chemical Physics 1996, 104, 4945–4953.
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Zeitschriftenartikel
Thiel, W. Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment. Theoretica Chimica Acta 1996, 93, 87–99.
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Zeitschriftenartikel
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.
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Zeitschriftenartikel
Thiel, W.; 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.
Zeitschriftenartikel
Thiel, W. Electronic structures, geometries, and energetics of highly charged cations of the C60 fullerene. Chemical Physics Letters 1996, 248, 116–120.
; ; Buchkapitel (2)
1996
Buchkapitel
Bühl, M.; ; 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; , , Hrsg.; , , Hrsg.; The Electrochemical Society, Inc.: Pennington, NJ, 1996; Bd. 3.
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Buchkapitel
Thiel, W. Perspectives on Semiempirical Molecular Orbital Theory. In Advances in Chemical Physics, Vol. 93; , , Hrsg.; , , Hrsg.; John Wiley & Sons, Inc.: New York, 1996; Bd. 93, S 703–757.