Publikationen von Walter Thiel

Malagoli, M.; Thiel, W.: A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level. Chemical Physics 206 (1-2), S. 73 - 85 (1996)

Thiel, W.; Voityuk, A. A.: Erratum: Extension of the MNDO formalism to d orbitals: Integral approximations and preliminary numerical results. Theoretica Chimica Acta 93 (5), S. 315 (1996)

Bürger, H.; Ma, S.; Breidung, J.; Thiel, W.: Ab initio calculations and high resolution infrared investigation on XeF₄. The Journal of Chemical Physics 104 (13), S. 4945 - 4953 (1996)

Patchkovskii, S.; Thiel, W.: Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment. Theoretica Chimica Acta 93 (2), S. 87 - 99 (1996)

Bakowies, D.; Thiel, W.: Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches. Journal of Computational Chemistry 17 (1), S. 87 - 108 (1996)

Thiel, W.; Voityuk, A. A.: Extension of MNDO to d Orbitals:  Parameters and Results for the Second-Row Elements and for the Zinc Group. The Journal of Physical Chemistry 100 (2), S. 616 - 626 (1996)

Cioslowski, J.; Patchkovskii, S.; Thiel, W.: Electronic structures, geometries, and energetics of highly charged cations of the C₆₀ fullerene. Chemical Physics Letters 248 (1-2), S. 116 - 120 (1996)

Bakowies, D.; Bühl, M.; Thiel, W.: A density functional study on the shape of C₁₈₀ and C₂₄₀ fullerenes. Chemical Physics Letters 247 (4-6), S. 491 - 493 (1995)

Bakowies, D.; Bühl, M.; Thiel, W.: Can Large Fullerenes Be Spherical? Journal of the American Chemical Society 117 (40), S. 10113 - 10-118 (1995)

Fleischer, H.; Hnyk, D.; Rankin, D. W. H.; Robertson, H. E.; Bühl, M.; Thiel, W.: The Molecular Structures and Conformations of Bis(dichlorosilyl)amine and Bis(dichlorosilyl)methylamine in the Gas Phase: Determination by Electron Diffraction and by ab Initio Calculations. Chemische Berichte 128 (8), S. 807 - 815 (1995)

Gelessus, A.; Thiel, W.; Weber, W.: Multipoles and Symmetry. Journal of Chemical Education 72 (6), S. 505 - 508 (1995)

Jonas, V.; Thiel, W.: Theoretical study of the vibrational spectra of the transition metal carbonyls M(CO)₆ [M=Cr, Mo, W], M(CO)₅ [M=Fe, Ru, Os], and M(CO)₄ [M=Ni, Pd, Pt]. The Journal of Chemical Physics 102 (21), S. 8474 - 8484 (1995)

Bühl, M.; Thiel, W.; Schneider, U.: Magnetic Properties of C₆₀H₃₆ Isomers. Journal of the American Chemical Society 117 (16), S. 4623 - 4627 (1995)

Coats, A. M.; McKean, D. C.; Starcke, C.; Thiel, W.: Experimental and theoretical infrared intensities of the fundamental bands of zinc, cadmium and mercury dimethyls; electro-optical parameters, atomic polar tensors and effective atomic charges. Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy 51 (4), S. 685 - 697 (1995)

Breidung, J.; Bürger, H.; Senzlober, M.; Thiel, W.: The Vibrational Spectrum of Fluorochloroethyne FCCC1: Ab Initio Calculations and High Resolution Infrared Studies. Berichte der Bunsen-Gesellschaft 99 (3), S. 282 - 288 (1995)

Bühl, M.; Thiel, W.; Fleischer, U.; Kutzelnigg, W.: Ab Initio Computation of ⁷⁷Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods. The Journal of Physical Chemistry 99 (12), S. 4000 - 4007 (1995)

Gelessus, A.; Thiel, W.: Theoretical Approaches to Anharmonic Resonances. Berichte der Bunsen-Gesellschaft 99 (3), S. 514 - 519 (1995)

Bühl, M.; Thiel, W.: Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@C_n (n = 32−180). Chemical Physics Letters 233 (5-6), S. 585 - 589 (1995)

Breidung, J.; Thiel, W.: The Anharmonic Force Fields of Arsine, Stibine, and Bismutine. Journal of Molecular Spectroscopy 169 (1), S. 166 - 180 (1995)

Beckers, H.; Bürger, H.; Kuna, R.; Paplewski, M.; Thiel, W.: Ab initio calculations on monohalogenophosphanes PH₂X (X=F,Cl,Br,I), and experimental detection and characterization of PH₂F and PH₂Cl by high resolution infrared spectroscopy. The Journal of Chemical Physics 101 (7), S. 5585 - 5595 (1994)