Malagoli, M.; Thiel, W. A semiempirical approach to nonlinear optical properties of large molecules at the MNDO and level. Chemical Physics 1996, 206, 73–85.

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

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

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

Bakowies, D.; 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.

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 1996, 100, 616–626.

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

Bakowies, D.; Bühl, M.; Thiel, W. A density functional study on the shape of C₁₈₀ and C₂₄₀ fullerenes. Chemical Physics Letters 1995, 247, 491–493.

Bakowies, D.; Bühl, M.; Thiel, W. Can Large Fullerenes Be Spherical? Journal of the American Chemical Society 1995, 117, 10113–10110-118.

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 1995, 128, 807–815.

Gelessus, A.; Thiel, W.; Weber, W. Multipoles and Symmetry. Journal of Chemical Education 1995, 72, 505–508.

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 1995, 102, 8474–8484.

Bühl, M.; Thiel, W.; Schneider, U. Magnetic Properties of C₆₀H₃₆ Isomers. Journal of the American Chemical Society 1995, 117, 4623–4627.

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 1995, 51, 685–697.

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 1995, 99, 282–288.

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 1995, 99, 4000–4007.

Gelessus, A.; Thiel, W. Theoretical Approaches to Anharmonic Resonances. Berichte der Bunsen-Gesellschaft 1995, 99, 514–519.

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

Breidung, J.; Thiel, W. The Anharmonic Force Fields of Arsine, Stibine, and Bismutine. Journal of Molecular Spectroscopy 1995, 169, 166–180.

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 1994, 101, 5585–5595.