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.

Wolf, L. M.; Thiel, W. Origin of Inversion Versus Retention in the Oxidative Addition of 3-Chloro-Cyclopentene to Pd(0)L_n. Journal of Organic Chemistry 2014, 79, 12136–12147.

Karasulu, B.; Götze, J. P.; Thiel, W. Assessment of Franck–Condon Methods for Computing Vibrationally Broadened UV–Vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin. Journal of Chemical Theory and Computation 2014, 10, 5549–5566.

Luzio, A.; Fazzi, D.; Nübling, F.; Matsidik, R.; Straub, A.; Komber, H.; Guissani, E.; Watkins, S. E.; Barbatti, M.; Thiel, W.; Gann, E.; Thomsen, L.; McNeill, C. R.; Caironi, M.; Sommer, M. Structure–Function Relationships of High-Electron Mobility Naphthalene Diimide Copolymers Prepared Via Direct Arylation. Chemistry of Materials 2014, 26, 6233–6240.

Escudero, D.; Thiel, W. Exploring the Triplet Excited State Potential Energy Surfaces of a Cyclometalated Pt(II) Complex: Is There Non-Kasha Emissive Behavior? Inorganic Chemistry 2014, 53, 11015–11019.

Götze, J.; Kröner, D.; Banerjee, S.; Karasulu, B.; Thiel, W. Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow. ChemPhysChem 2014, 15, 3392–3401.

Nikiforov, A.; Gamez, J. A.; Thiel, W.; Huix-Rotllant, M.; Filatov, M. Assessment of Approximate Computational Methods for Conical Intersections and Branching Plane Vectors in Organic Molecules. The Journal of Chemical Physics 2014, 141, 124122/1–124122/16.

Cui, G.; Thiel, W. Generalized Trajectory Surface-Hopping Method for Internal Conversion and Intersystem Crossing. The Journal of Chemical Physics 2014, 141, 124101/1–124101/13.

Loerbroks, C.; van Rijn, J.; Ruby, M.-P.; Tong, Q.; Schüth, F.; Thiel, W. Reactivity of Metal Catalysts in Glucose–Fructose Conversion. Chemistry - A European Journal 2014, 20, 12298–12309.

Altun, A.; Breidung, J.; Neese, F.; Thiel, W. Correlated Ab Initio and Density Functional Studies on H₂ Activation by FeO⁺. Journal of Chemical Theory and Computation 2014, 10, 3807–3820.

Loerbroks, C.; Böker, B.; Cordes, J.; Barrett, A. G. M.; Thiel, W. Spiroaminals – Crystal Structure and Computational Investigation of Conformational Preferences and Tautomerization Reactions. European Journal of Organic Chemistry 2014, No. 25, 5476–5486.

Thiel, W. Computational Catalysis—Past, Present, and Future. Angewandte Chemie International Edition 2014, 53, 8605–8613.

Zhang, Q.; Chen, X.; Cui, G.; Fang, W.-H.; Thiel, W. Concerted Asynchronous Hula-Twist Photoisomerization in the S65T/H148D Mutant of Green Fluorescent Protein. Angewandte Chemie International Edition 2014, 53, 8649–8653.