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., Eds.; Dykstra, C. E., Kim, K. S., Frenking, G., Scuseria, G. E., Series Eds.; Elsevier: Amsterdam, 2005; pp 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; pp 209–238.