Publications of Walter Thiel

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 138 (30), pp. 9429 - 9432 (2016)

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 37 (19), pp. 1801 - 1809 (2016)

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 55 (27), pp. 7693 - 7697 (2016)

Dube, J. W.; Zheng, Y.; Thiel, W.; Alcarazo, M.: α-Cationic Arsines: Synthesis, Structure, Reactivity, and Applications. Journal of the American Chemical Society 138 (21), pp. 6869 - 6877 (2016)

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 7 (6), pp. 3879 - 3891 (2016)

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 26 (3), pp. 209 - 211 (2016)

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 (6), pp. 3253 - 3261 (2016)

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 138 (13), pp. 4502 - 4511 (2016)

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 12 (3), pp. 1097 - 1120 (2016)

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 12 (3), pp. 1082 - 1096 (2016)

Heggen, B.; Thiel, W.: Theoretical investigation on the mechanism of iron catalyzed cross coupling reactions via ferrate intermediates. Journal of Organometallic Chemistry 804, pp. 42 - 47 (2016)

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 138 (5), pp. 1689 - 1697 (2016)

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 12 (2), pp. 753 - 764 (2016)

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 55 (6), pp. 2067 - 2072 (2016)

Patil, M.; Thiel, W.: Mechanism of Ylide Transfer to ­Carbonyl Compounds: Density Functional Calculations. European Journal of Organic Chemistry (4), pp. 830 - 839 (2016)

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 37 (2), pp. 280 - 285 (2016)

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 7 (1), pp. 105 - 110 (2016)

Lombeck, F.; Komber, H.; Fazzi, D.; Nava, D.; Kuhlmann, J.; Stegerer, D.; Strassel, K.; Brandt, J.; de Zerio Mendaza, A. D.; Müller, C. et al.; 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 6, 1601232 (2016)

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 93 (5), pp. 052506/1 - 052506/5 (2016)

Spörkel, L.; Thiel, W.: Adaptive time steps in trajectory surface hopping simulations. The Journal of Chemical Physics 144, pp. 194108/1 - 194108/8 (2016)