Publikationen

Zeitschriftenartikel (23)

2001
Zeitschriftenartikel
Breidung, J.; Thiel, W. Equilibrium structure and fundamental vibrational wavenumbers in monomeric methyllithium CH3Li: an ab initio study. Journal of Molecular Structure 2001, 599, 239–254.
Zeitschriftenartikel
Beckers, H.; Bogey, M.; Breidung, J.; Bürger, H.; Demaison, J.; Dréan, P.; Paplewski, P.; Thiel, W.; Walters, A. Millimeter-Wave Spectroscopy, High Resolution Infrared Spectrum, Ab Initio Calculations, and Molecular Geometery of FPS. Journal of Molecular Spectroscopy 2001, 210, 213–223.
Zeitschriftenartikel
He, S.-G.; Lin, H.; Thiel, W.; Zhu, Q.-S. Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4. Chemical Physics Letters 2001, 349, 131–136.
Zeitschriftenartikel
Jensen, V. R.; Thiel, W. Computational Investigation of Ethylene Insertion into the Metal−Methyl Bond of First-Row Transition Metal(III) Species. Organometallics 2001, 20, 4852–4862.
Zeitschriftenartikel
Chen, Z.; Cioslowski, J.; Moncrieff, N.; Bühl, M.; Hirsch, A.; Thiel, W. Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms. Theoretical Chemistry Accounts 2001, 106, 364–368.
Zeitschriftenartikel
Chen, Z.; Jiao, H.; Bühl, M.; Hirsch, A.; Thiel, W. Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues. Theoretical Chemistry Accounts 2001, 106, 352–363.
Zeitschriftenartikel
Hamprecht, F. A.; Achleitner, U.; Krismer, A. C.; Lindner, K. H.; Wenzel, V.; Strohmenger, H.-U.; Thiel, W.; van Gunsteren, W. F.; Amann, A. Fibrillation power, an alternative method of ECG spectral analysis for prediction of countershock success in a porcine model of ventricular fibrillation. Resuscitation 2001, 50, 287–296.
Zeitschriftenartikel
Chen, Z.; Reuther, U.; Hirsch, A.; Thiel, W. Theoretical Studies on the Substitution Patterns in Heterofullerenes C70-xNx and C70-xBx (x = 2−10). The Journal of Physical Chemistry A 2001, 105, 8105–8110.
Zeitschriftenartikel
Döhring, A.; Jensen, V. R.; Jolly, P. W.; Thiel, W.; Weber, J. C. Steric control of the chromium-catalyzed oligomerization of ethylene. Macromolecular Symposia 2001, 173, 117–121.
Zeitschriftenartikel
Lin, H.; Bürger, H.; Mkadmi, E. B.; He, S.-G.; Yuan, L.-F.; Breidung, J.; Thiel, W.; Huet, T. R.; Demaison, J. The Si–H stretching–bending overtone polyads of SiHF3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces. The Journal of Chemical Physics 2001, 115, 1378–1391.
Zeitschriftenartikel
Lin, H.; Bürger, H.; He, S.-G.; Yuan, L.-F.; Breidung, J.; Thiel, W. Overtones of the Si−H Stretching−Bending Polyad in SiHD3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities. The Journal of Physical Chemistry A 2001, 105, 6065–6072.
Zeitschriftenartikel
Döhring, A.; Jensen, V. R.; Jolly, P. W.; Thiel, W.; Weber, J. C. Donor-Ligand-Substituted Cyclopentadienylchromium(III) Complexes:  A New Class of Alkene Polymerization Catalyst. 2. Phosphinoalkyl-Substituted Systems. Organometallics 2001, 20, 2234–2245.
Zeitschriftenartikel
Bürger, H.; Lecoutre, M.; Huet, T. R.; Breidung, J.; Thiel, W.; Hänninen, V.; Halonen, L. The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters. The Journal of Chemical Physics 2001, 114, 8844–8854.
Zeitschriftenartikel
Chen, Z.; Jiao, H.; Hirsch, A.; Thiel, W. BN-Doped Fullerenes:  An NICS Characterization. The Journal of Organic Chemistry 2001, 66, 3380–3383.
Zeitschriftenartikel
Chen, Z.; Jiao, H.; Hirsch, A.; Thiel, W. The 2(N+1)2 rule for spherical aromaticity: further validation. Journal of Molecular Modeling 2001, 7, 161–163.
Zeitschriftenartikel
Möhle, K.; Hofmann, H.-J.; Thiel, W. Description of peptide and protein secondary structures employing semiempirical methods. Journal of Computational Chemistry 2001, 22, 509–520.
Zeitschriftenartikel
Hamprecht, F. A.; Peter, C.; Daura, X.; Thiel, W.; van Gunsteren, W. F. A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization. The Journal of Chemical Physics 2001, 114, 2079–2089.
Zeitschriftenartikel
Willner, H.; Bodenbinder, M.; Bröchler, R.; Hwang, G.; Rettig, S. J.; Trotter, J.; von Ahsen, B.; Westphal, U.; Jonas, V.; Thiel, W.; Aubke, F. Superelectrophilic Tetrakis(carbonyl)palladium(II)- and -platinum(II) Undecafluorodiantimonate(V), [Pd(CO)4][Sb2F11]2 and [Pt(CO)4][Sb2F11]2:  Syntheses, Physical and Spectroscopic Properties, Their Crystal, Molecular, and Extended Structures, and Density Functional Calculations:  An Experimental, Computational, and Comparative Study. Journal of the American Chemical Society 2001, 123, 588–602.
Zeitschriftenartikel
Beckers, H.; Bürger, H.; Paplewski, P.; Bogey, M.; Demaison, J.; Dréan, P.; Walters, A.; Breidung, J.; Thiel, W. Millimeter-wave spectroscopy, high resolution infrared spectrum, ab initio calculations, and molecular geometry of FPO. Physical Chemistry Chemical Physics 2001, 3, 4247–4257.
Zeitschriftenartikel
Billeter, S. R.; Hanser, C. F. W.; Mordasini, T. Z.; Scholten, M.; Thiel, W.; van Gunsteren, W. F. Molecular dynamics study of oxygenation reactions catalysed by the enzyme p-hydroxybenzoate hydroxylase. Physical Chemistry Chemical Physics 2001, 3, 688–695.
Zur Redakteursansicht