Senn, H. M.; Thiel, S.; Thiel, W. Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics. Journal of Chemical Theory and Computation 2005, 1, 494–505.

Shaik, S.; Kumar, D.; de Visser, S. P.; Altun, A.; Thiel, W. Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical Reviews 2005, 105, 2279–2328.

Steiger, R.; Bischof, C. H.; Lang, B.; Thiel, W. Using automatic differentiation to compute derivatives for a quantum-chemical computer program. Future Generation Computer Systems 2005, 21, 1324–1332.

Vyboishchikov, S. F.; Thiel, W. Ring-closing olefin metathesis on ruthenium carbene complexes: Model DFT study of stereochemistry. Chemistry-A European Journal 2005, 11, 3921–3935.

Wanko, M.; Hoffmann, M.; Strodet, P.; Koslowski, A.; Thiel, W.; Neese, F.; Frauenheim, T.; Elstner, M. Calculating absorption shifts for retinal proteins: Computational challenges. Journal of Physical Chemistry B 2005, 109, 3606–3615.

Yurchenko, S. N.; Breidung, J.; Thiel, W. Vibrational spectrum of BiH₃: Six-dimensional variational calculations on high-level ab initio potential energy surfaces. Theoretical Chemistry Accounts 2005, 114, 333–340.

Yurchenko, S. N.; Carvajal, M.; Jensen, P.; Lin, H.; Zheng, J. J.; Thiel, W. Rotation-vibration motion of pyramidal XY₃ molecules described in the Eckart frame: Theory and application to NH₃. Molecular Physics 2005, 103, 359–378.

Yurchenko, S. N.; Carvajal, M.; Lin, H.; Zheng, J.; Thiel, W.; Jensen, P. Dipole moment and rovibrational intensities in the electronic ground state of NH₃: Bridging the gap between ab initio theory and spectroscopic experiment. Journal of Chemical Physics 2005, 122, 104317.

Yurchenko, S. N.; Thiel, W.; Patchkovskii, S.; Jensen, P. Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH₃. Physical Chemistry Chemical Physics 2005, 7, 573–582.

Yurchenko, S. N.; Zheng, J. G.; Lin, H.; Jensen, P.; Thiel, W. Potential-energy surface for the electronic ground state of NH₃ up to 20,000 cm⁻¹ above equilibrium. Journal of Chemical Physics 2005, 123, 134308.

Thiel, W. Semiempirical Quantum-Chemical Methods in Computational Chemistry. In Theory and Applications of Computational Chemistry; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Hrsg.; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Hrsg.; Elsevier: Amsterdam, 2005; S 559–580.

Yurchenko, S. N.; Thiel, W.; Carvajal, M.; Lin, H.; Jensen, P. Rotation-vibration motion of pyramidal XY₃ molecules described in the Eckart frame: The calculation of intensities with application to NH₃. In ADVANCES IN QUANTUM CHEMISTRY; Advances in Quantum Chemistry; ELSEVIER ACADEMIC PRESS INC: SAN DIEGO, 2005; S 209–238.