Publications

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.

Ganguly, A.; Thiel, W.; Crane, B. R. Glutamine Amide Flip Elicits Long Distance Allosteric Responses in the LOV Protein Vivid. Journal of the American Chemical Society 2017, 139, 2972–2980.

Roşca, D.-A.; Radkowski, K.; Wolf, L. M.; Wagh, M.; Goddard, R.; Thiel, W.; Fürstner, A. Ruthenium-Catalyzed Alkyne Trans-Hydrometalation: Mechanistic Insights and Preparative Implications. Journal of the American Chemical Society 2017, 139, 2443–2455.

Gao, X.; Bai, S.; Fazzi, D.; Niehaus, T.; Barbatti, M.; Thiel, W. Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods. Journal of Chemical Theory and Computation 2017, 13, 515–524.

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 2017, 82, 204–211.

Escorcia, A. M.; Sen, K.; Daza, M. C.; Doerr, M.; Thiel, W. Quantum Mechanics/Molecular Mechanics Insights into the Enantioselectivity of the O-Acetylation of (R,S)-Propranolol Catalyzed by Candida Antarctica Lipase B. ACS Catalysis 2017, 7, 115–127.