Fazzi, D.; Barbatti, M.; Thiel, W. Modeling Ultrafast Exciton Deactivation in Oligothiophenes Via Nonadiabatic Dynamics. Physical Chemistry Chemical Physics 2015, 17, 7787–7799.

Loerbroks, C.; Boulanger, E.; Thiel, W. Solvent Influence on Cellulose 1,4-β-Glycosidic Bond Cleavage: A Molecular Dynamics and Metadynamics Study. Chemistry – A European Journal 2015, 21, 5477–5487.

Spörkel, L.; Jankowska, J.; Thiel, W. Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study. Journal of Physical Chemistry B 2015, 119, 2702–2710.

Holle, S.; Escudero, D.; Inés, B.; Rust, J.; Thiel, W.; Alcarazo, M. On the Reactivity of Tetrakis(Trifluoromethyl)Cyclopentadienone Towards Carbon-Based Lewis Bases. Chemistry – A European Journal 2015, 21, 2744–2749.

Karasulu, B.; Thiel, W. Amine Oxidation Mediated by N-Methyltryptophan Oxidase: Computational Insights into the Mechanism, Role of Active-Site Residues, and Covalent Flavin Binding. ACS Catalysis 2015, 5, 1227–1239.

Karasulu, B.; Thiel, W. Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin. Journal of Physical Chemistry B 2015, 119, 928–943.

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Thiel, W. A Global Potential Energy Surface and Dipole Moment Surface for Silane. The Journal of Chemical Physics 2015, 143, 244317 .

Sauer, S. P. A.; Pitzner-Frydendahl, H. F.; Buse, M.; Jensen, H. J. A.; Thiel, W. Performance of SOPPA-Based Methods in the Calculation of Vertical Excitation Energies and Oscillator Strengths. Molecular Physics 2015, 113, 2026–2045.

Lu , Y.; Lan, Z.; Thiel, W. Computational Modeling of Photoexcitation in DNA Single and Double Strands. In Photoinduced Phenomena in Nucleic Acids II; Barbatti, M., Borin, A. C., Ullrich, S., Eds.; Barbatti, M., Borin, A. C., Ullrich, S., Series Eds.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2015; pp 89–122.