Das, S.; Liu, L.; Zheng, Y.; Alachraf, M. W.; Thiel, W.; De, C. K.; List, B. Nitrated Confined Imidodiphosphates Enable a Catalytic Asymmetric Oxa-Pictet–Spengler Reaction. Journal of the American Chemical Society 2016, 138, 9429–9432.

Vasilevskaya, T.; Khrenova, M. G.; Nemukhin, A. V.; Thiel, W. Methodological Aspects of QM/MM Calculations: A Case Study on Matrix Metalloproteinase-2. Journal of Computational Chemistry 2016, 37, 1801–1809.

Kötzner, L.; Leutzsch, M.; Sievers, S.; Patil, S.; Waldmann, H.; Zheng, Y.; Thiel, W.; List, B. The Organocatalytic Approach to Enantiopure 2H- and 3H- Pyrroles: Inhibitors of the Hedgehog Signaling Pathway. Angewandte Chemie International Edition 2016, 55, 7693–7697.

Dube, J. W.; Zheng, Y.; Thiel, W.; Alcarazo, M. α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. Journal of the American Chemical Society 2016, 138, 6869–6877.

Guo, Y.; Beyle, F. E.; Bold, B. M.; Watanabe, H. C.; Koslowski, A.; Thiel, W.; Hegemann, P.; Marazzi, M.; Elstner, M. Active Site Structure and Absorption Spectrum of Channelrhodopsin-2 Wild-Type and C128T Mutant. Chemical Science 2016, 7, 3879–3891.

Vasilevskaya, T.; Khrenova, M. G.; Nemukhin, A. V.; Thiel, W. Reaction Mechanism of Matrix Metalloproteinases with a Catalytically Active Zinc Ion Studied by the QM(DFTB)/MM Simulations. Mendeleev Communications 2016, 26, 209–211.

Boess, E.; Wolf, L. M.; Malakar, S.; Salamone , M.; Bietti, M.; Thiel, W.; Klussmann, M. Competitive Hydrogen Atom Transfer to Oxyl- and Peroxyl Radicals in the Cu-Catalyzed Oxidative Coupling of N-Aryl Tetrahydroisoquinolines Using Tert-Butyl Hydroperoxide. ACS Catalysis 2016, No. 6, 3253–3261.

Fazzi, D.; Barbatti, M.; Thiel, W. Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates Via Nonadiabatic Dynamics. Journal of the American Chemical Society 2016, 138, 4502–4511.

Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties. Journal of Chemical Theory and Computation 2016, 12, 1097–1120.

Dral, P. O.; Wu, X.; Spörkel, L.; Koslowski, A.; Weber, W.; Steiger, R.; Scholten, M.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters. Journal of Chemical Theory and Computation 2016, 12, 1082–1096.

Heggen, B.; Thiel, W. Theoretical Investigation on the Mechanism of Iron Catalyzed Cross Coupling Reactions Via Ferrate Intermediates. Journal of Organometallic Chemistry 2016, 804, 42–47.

Henkel, S.; Costa, P.; Klute, L.; Sokkar, P.; Fernandez-Oliva, M.; Thiel, W.; Sanchez-Garcia, E.; Sander, W. Switching the Spin State of Diphenylcarbene Via Halogen Bonding. Journal of the American Chemical Society 2016, 138, 1689–1697.

Liu, X.-Y.; Chang, X.-P.; Xia, S.-H.; Cui, G.; Thiel, W. Excited-State Proton-Transfer-Induced Trapping Enhances the Fluorescence Emission of a Locked GFP Chromophore. Journal of Chemical Theory and Computation 2016, 12, 753–764.

Xia, S.-H.; Cui, G.; Fang, W.-H.; Thiel, W. How Photoisomerization Drives Peptide Folding and Unfolding: Insights from QM/MM and MM Dynamics Simulations. Angewandte Chemie International Edition 2016, 55, 2067–2072.

Patil, M.; Thiel, W. Mechanism of Ylide Transfer to ­Carbonyl Compounds: Density Functional Calculations. European Journal of Organic Chemistry 2016, No. 4, 830–839.

Heggen, B.; Patil, M.; Thiel, W. Cyclization of an α,β-Unsaturated Hydrazone Catalyzed by a BINOL-Phosphoric Acid: Pericyclic or Not? Journal of Computational Chemistry 2016, 37, 280–285.

Nikiforov, A.; Gamez, J. A.; Thiel, W.; Filatov, M. Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency. The Journal of Physical Chemistry Letters 2016, 7, 105–110.

Lombeck, F.; Komber, H.; Fazzi, D.; Nava, D.; Kuhlmann, J.; Stegerer, D.; Strassel, K.; Brandt, J.; de Zerio Mendaza, A. D.; Müller, C.; Thiel, W.; Caironi, M.; Friend, R.; Sommer, M. On the Effect of Prevalent Carbazole Homocoupling Defects on the Photovoltaic Performance of PCDTBT:PC₇₁BM Solar Cells. Advanced Energy Materials 2016, 6, 1601232.

Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, V. Enhanced Sensitivity to a Possible Variation of the Proton-to-Electron Mass Ratio in Ammonia. Physical Review A 2016, 93, 052506/1–052506/5.

Spörkel, L.; Thiel, W. Adaptive Time Steps in Trajectory Surface Hopping Simulations. The Journal of Chemical Physics 2016, 144, 194108/1–194108/8.