Lifchits, O.; Mahlau, M.; Reisinger, C. M.; Lee, A.; Farès, C.; Polyak, I.; Gopakumar, G.; Thiel, W.; List, B. The Cinchona Primary Amine-Catalyzed Asymmetric Epoxidation and Hydroperoxidation of α,β-Unsaturated Carbonyl Compounds with Hydrogen Peroxide. Journal of the American Chemical Society 2013, 135, 6677–6693.

Liao, R.-Z.; Thiel, W. On the Effect of Varying Constraints in the Quantum Mechanics Only Modeling of Enzymatic Reactions: The Case of Acetylene Hydratase. The Journal of Physical Chemistry B 2013, 117, 3954–3961.

Patil, M.; Loerbroks, C.; Thiel, W. Mechanism of the Pummerer Reaction: A Computational Study. Organic Letters 2013, 15, 1682–1685.

Götze, J. P.; Thiel, W. TD-DFT and DFT/MRCI Study of Electronic Excitations in Violaxanthin and Zeaxanthin. Chemical Physics 2013, 415, 247–255.

Čorić, I.; Kim, J. H.; Vlaar, T.; Patil, M.; Thiel, W.; List, B. Brønsted Acid Catalyzed Asymmetric S_N2-Type O-Alkylations. Angewandte Chemie International Edition 2013, 52, 3490–3493.

Crespo-Otero, R.; Bravo-Rodriguez, K.; Roy, S.; Benighaus, T.; Thiel, W.; Sander, W.; Sánchez-García, E. Interactions of Aromatic Radicals with Water. ChemPhysChem 2013, 14, 805–811.

Kozma, Á.; Gopakumar, G.; Farès, C.; Thiel, W.; Alcarazo, M. Synthesis and Structure of Carbene-Stabilized N-Centered Cations [L₂N]⁺, [L₂NR]²⁺, [LNR₃]²⁺, and [L₃N]³⁺. Chemistry – A European Journal 2013, 19, 3542–3546.

Liao, R.-Z.; Thiel, W. Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations. The Journal of Physical Chemistry B 2013, 117, 1326–1336.

Grebner, C.; Kästner, J.; Thiel, W.; Engels, B. A New Tabu-Search-Based Algorithm for Solvation of Proteins. Journal of Chemical Theory and Computation 2013, 9, 814–821.

Sen, K.; Crespo-Otero, R.; Weingart, O.; Thiel, W.; Barbatti, M. Interfacial States in Donor–Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation 2013, 9, 533–542.

Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie: eine Zeitschrift der Gesellschaft Deutscher Chemiker 2013, 125, 451–454.

Cui, G.; Thiel, W. Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective. Angewandte Chemie International Edition: a journal of the Gesellschaft Deutscher Chemiker 2013, 52, 433–436.

Saito, T.; Thiel, W. Analytical Gradients for Density Functional Calculations with Approximate Spin Projection. The Journal of Physical Chemistry A 2012, 116, 10864–10869.

Carreras, J.; Patil, M.; Thiel, W.; Alcarazo, M. Exploiting the π-Acceptor Properties of Carbene-Stabilized Phosphorus Centered Trications [L₃P] ³⁺: Applications in Pt(II) Catalysis. Journal of the American Chemical Society 2012, 134, 16753–16758.

Teller, H.; Corbet, M.; Mantilli, L.; Gopakumar, G.; Goddard, R.; Thiel, W.; Fürstner, A. One-Point Binding Ligands for Asymmetric Gold Catalysis: Phosphoramidites with a TADDOL-Related but Acyclic Backbone. Journal of the American Chemical Society 2012, 134, 15331–15342.

Patil, M.; Thiel, W. Origin of Selectivity of Tsuji–Trost Allylic Alkylation of Lactones: Highly Ordered Transition States with Lithium-Containing Enolates. Chemistry-a European Journal 2012, 18, 10408–10418.

Liao, R.-Z.; Thiel, W. Why Is the Oxidation State of Iron Crucial for the Activity of Heme-Dependent Aldoxime Dehydratase? A QM/MM Study. The Journal of Physical Chemistry B 2012, 116, 9396–9408.

Hsiao, Y.-W.; Götze, J.; Thiel, W. The Central Role of Gln63 for the Hydrogen Bonding Network and UV-Visible Spectrum of the AppA BLUF Domain. The Journal of Physical Chemistry B 2012, 116, 8064–8073.

Sun, Q.; Li, Z.; Lan, Z.; Pfisterer, C.; Doerr, M.; Fischer, S.; Smith, S. C.; Thiel, W. Isomerization Mechanism of the HcRed Fluorescent Protein Chromophore. Physical Chemistry Chemical Physics 2012, 14, 11413–11424.

Cui, G.; Lu, Y.; Thiel, W. Electronic Excitation Energies, Three-State Intersections, and Photodissociation Mechanisms of Benzaldehyde and Acetophenone. Chemical Physics Letters 2012, 537, 21–26.