Publications

Wang, S.; Sun, H.; Ail, U.; Vagin, M.; Persson, P. O. Ǻ.; Andreasen, J. W.; Thiel, W.; Berggren, M.; Crispin, X.; Fazzi, D.; Fabiano, S. Thermoelectric Properties of Solution-Processed n-Doped Ladder-Type Conducting Polymers. Advanced Materials 2016, 28, 10764–10771.

Kahmann, S.; Fazzi, D.; Matt, G. J.; Thiel, W.; Loi, M. A.; Brabec, C. J. Polarons in Narrow Band-Gap Polymers Probed over the Entire IR Range: A Joint Experimental and Theoretical Investigation. The Journal of Physical Chemistry Letters 2016, 7, 4438–4444.

Monaco, M. R.; Fazzi, D.; Tsuji, N.; Leutzsch, M.; Liao, S.; Thiel, W.; List, B. The Activation of Carboxylic Acids Via Self-Assembly Asymmetric Organocatalysis: A Combined Experimental and Computational Investigation. Journal of the American Chemical Society 2016, 138, 14740–14749.

Xie, Y.; Cheng, G.-J.; Lee, S.; Kaib, P. S. J.; Thiel, W.; List, B. Catalytic Asymmetric Vinylogous Prins Cyclization: A Highly Diastereo- and Enantioselective Entry to Tetrahydrofurans. Journal of the American Chemical Society 2016, 138, 14538–14541.

Wang, Y.-T.; Liu, X.-Y.; Cui, G.; Fang, W.-H.; Thiel, W. Photoisomerization of Arylazopyrazole Photoswitches: Stereospecific Excited-State Relaxation. Angewandte Chemie International Edition 2016, 55, 14009–14013.

König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y.; Thiel, W.; Brooks, B. R. Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: an Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge. Journal of Computer-Aided Molecular Design 2016, 30, 989–1006.

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Tennyson, J.; Thiel, W. A Global Ab Initio Dipole Moment Surface for Methyl Chloride. Journal of Quantitative Spectroscopy and Radiative Transfer 2016, 184, 100–110.

Hitzenberger, J. F.; Dral, P. O.; Meinhardt, U.; Clark, T.; Thiel, W.; Kivala, M.; Drewello, T. Stability of Odd Versus Even Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes. ChemPlusChem 2016, 204–211.

Knorr, J.; Sokkar, P.; Schott, S.; Costa, P.; Thiel, W.; Sander, W.; Sanchez-Garcia, E.; Nuernberger, P. Competitive Solvent-Molecule Interactions Govern Primary Processes of Diphenylcarbene in Solvent Mixtures. Nature Communications 2016, 7, 12968 .

Chang, X.-P.; Zheng, Y.; Cui, G.; Fang, W.-H.; Thiel, W. Photocycloaddition Reaction of Atropisomeric Maleimides: Mechanism and Selectivity. Physical Chemistry Chemical Physics 2016, 18, 24713–24721.

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Tennyson, J.; Thiel, W. A Highly Accurate Ab Initio Potential Energy Surface for Methane. The Journal of Chemical Physics 2016, 145, 104305/1–104305/13.

Tuna, D.; Lu, Y.; Koslowski, A.; Thiel, W. Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States. Journal of Chemical Theory and Computation 2016, 12, 4400–4422.

Ganguly, A.; Manahan, C. C.; Top, D.; Yee, E. F.; Lin, C.; Young, M. W.; Thiel, W.; Crane, B. R. Changes in Active Site Histidine Hydrogen Bonding Trigger Cryptochrome Activation. Proceedings of the National Academy of Sciences of the United States of America 2016, 113, 10073–10078.

Vasilevskaya, T.; Thiel, W. Periodic Boundary Conditions in QM/MM Calculations: Implementation and Tests. Journal of Chemical Theory and Computation 2016, 12, 3561–3570.

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.