Liu, J.; Thiel, W. An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of Chemical Physics 2018, 148, 154103.

Wu, D.; Wang, Y.-T.; Fang, W.-H.; Cui, W.; Thiel, W. QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role. Chemistry – An Asian Journal 2018, 13, 780–784.

Gu, L.; Wolf, L. M.; Thiel, W.; Lehmann, C. W.; Alcarazo, M. Reductive Elimination of C₆F₅–C₆F₅ from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines. Organometallics 2018, 37, 665–672.

Cheng, G.-J.; Drosos, N.; Morandi, B.; Thiel, W. Computational Study of B(C₆F₅)₃-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways. ACS Catalysis 2018, 8, 1697–1702.

Guthertz, A.; Leutzsch, M.; Wolf, L. M.; Gupta, P.; Rummelt, S. M.; Goddard, R.; Farès, C.; Thiel, W.; Fürstner, A. Half-​Sandwich Ruthenium Carbene Complexes Link trans-​Hydrogenation and gem-​Hydrogenation of Internal Alkynes. Journal of the American Chemical Society 2018, 140, 3156–3169.

Zheng, Y.; Thiel, W. Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition. Journal of Organic Chemistry 2017, 82, 13563–13571.

Decaneto, E.; Vasilevskaya, T.; Kutin, Y.; Ogata, H.; Grossman, M.; Sagi, I.; Havenith, M.; Lubitz, W.; Thiel, W.; Cox, N. Solvent water interactions within the active site of the membrane type I matrix metalloproteinase. Physical Chemistry Chemical Physics 2017, 19, 30316–30331.

Owens, A.; Yachmenev, A.; Thiel, W.; Tennyson, J.; Yurchenko, S. N. ExoMol line lists – XXII. The rotation-vibration spectrum of silane up to 1200 K. Monthly Notices of the Royal Astronomical Society 2017, 471, 5025–5032.

Drosos, N.; Cheng, G.-J.; Özkal, E.; Cacherat, B.; Thiel, W.; Morandi, B. Catalytic Reductive Pinacol-Type Rearrangement of Unactivated 1,2-Diols through a Concerted, Stereoinvertive Mechanism. Angewandte Chemie International Edition 2017, 56, 13377–13381.

Fazzi, D.; Barbatti, M.; Thiel, W. Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces. The Journal of Physical Chemistry Letters 2017, 8, 4727–4734.

Gliemann, B. D.; Strauss, V.; Hitzenberger, J. F.; Dral, P. O.; Hampel, F.; Gisselbrecht, J.-P.; Drewello, T.; Thiel, W.; Guldi, D. M.; Kivala, M. Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C₆₀: Cooperative Fluorescence. Chemistry – A European Journal 2017, 23, 12353–12362.

Pattni, V.; Vasilevskaya, T.; Thiel, W.; Heyden, M. Distinct Protein Hydration Water Species Defined by Spatially Resolved Spectra of Intermolecular Vibrations. The Journal of Physical Chemistry B 2017, 121, 7431–7442.

Chang, X.-P.; Gao, Y.-J.; Fang, W.-H.; Cui, G.; Thiel, W. Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor. Angewandte Chemie International Edition 2017, 56, 9341–9345.

Gu, L.; Zheng, Y.; Haldón, E.; Goddard, R.; Bill, E.; Thiel, W.; Alcarazo, M. α-Radical Phosphines: Synthesis, Structure, and Reactivity. Angewandte Chemie International Edition 2017, 56, 8790–8794.

Ganguly, A.; Luong, T. Q.; Brylski, O.; Dirkmann, M.; Möller, D.; Ebbinghaus, S.; Schulz, F.; Winter, R.; Sanchez-Garcia, E.; Thiel, W. Elucidation of the Catalytic Mechanism of a Miniature Zinc Finger Hydrolase. The Journal of Physical Chemistry B 2017, 121, 6390–6398.

Dral, P. O.; Owens, A.; Yurchenko, S. N.; Thiel, W. Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels. The Journal of Chemical Physics 2017, 146, 244108.

Ganguly, A.; Boulanger, E.; Thiel, W. Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model. Journal of Chemical Theory and Computation 2017, 13, 2954–2961.

Gao, Y.-J.; Chang, X.-P.; Liu, X.-Y.; Li, Q.-S.; Cui, G.; Thiel, W. Excited-State Decay Paths in Tetraphenylethene Derivatives. The Journal of Physical Chemistry A 2017, 121, 2572–2579.

Gu, L.; Wolf, L. M.; Zieliński, A.; Thiel, W.; Alcarazo, M. α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes. Journal of the American Chemical Society 2017, 139, 4948–4953.

Rummelt, S. M.; Cheng, G.-J.; Gupta, P.; Thiel, W.; Fürstner, A. Hydroxy-Directed Ruthenium-Catalyzed Alkene/Alkyne Coupling: Increased Scope, Stereochemical Implications, and Mechanistic Rationale. Angewandte Chemie International Edition 2017, 56, 3599–3604.