Publications

Buchner, F.; Heggen, B.; Ritze, H.-H.; Thiel, W.; Lübcke, A. Excited-State Dynamics of Guanosine in Aqueous Solution Revealed by Time-Resolved Photoelectron Spectroscopy: Experiment and Theory. Physical Chemistry Chemical Physics 2015, 17, 31978–31987.

Owens, A.; Yurchenko, S. N.; Polyansky, O. L.; Ovsyannikov, R. I.; Thiel, W.; Špirko, V. Accurate Prediction of H₃O⁺ and D₃O⁺ Sensitivity Coefficients to Probe a Variable Proton-to-Electron Mass Ratio. Monthly Notices of the Royal Astronomical Society 2015, 454, 2292–2298.

Götze, J. P.; Karasulu, B.; Patil, M.; Thiel, W. Vibrational Relaxation as the Driving Force for Wavelength Conversion in the Peridinin-​Chlorophyll a-​Protein. Biochimica et Biophysica Acta, Bioenergetics 2015, 1847, 1509–1517.

Mancini, D. T.; Sen, K.; Barbatti, M.; Thiel, W.; Ramalho, T. C. Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. ChemPhysChem 2015, 16, 3444–3449.

Liu, L.; Leutzsch, M.; Zheng, Y.; Alachraf, M. W.; Thiel, W.; List, B. Confined Acid-Catalyzed Asymmetric Carbonyl-Ene Cyclization. Journal of the American Chemical Society 2015, 137, 13268–13271.

Leutzsch, M.; Wolf, L. M.; Gupta, P.; Fuchs, M.; Thiel, W.; Farès, C.; Fürstner, A. Formation of Ruthenium Carbenes by Gem-Hydrogen Transfer to Internal Alkynes: Implications for Alkyne Trans-Hydrogenation. Angewandte Chemie International Edition 2015, 54, 12431–12436.

Ceausu-Velcescu, A.; Pracna, P.; Breidung, J.; Thiel, W.; Badaoui, M. The v₄ = 1 and v₄ = 2 Rovibrational Levels of PF₃ Revisited: New Solutions for Old Topics. Journal of Molecular Spectroscopy 2015, 316, 11–21.

Xie, L.-G.; Bagutski, V.; Audisio, D.; Wolf, L. M.; Schmidts, V.; Hofmann, K.; Wirtz, C.; Thiel, W.; Thiele, C. M.; Maulide, N. Dynamic Behaviour of Monohaptoallylpalladium Species: Internal Coordination as a Driving Force in Allylic Alkylation Chemistry. Chemical Science 2015, 6, 5734–5739.

Ilg, M. K.; Wolf, L. M.; Mantilli, L.; Farès, C.; Thiel, W.; Fürstner, A. A Striking Case of Enantioinversion in Gold Catalysis and Its Probable Origins. Chemistry – A European Journal 2015, 21, 12279–12284.

Escudero, D.; Thiel, W.; Champagne, B. Spectroscopic and Second-Order Nonlinear Optical Properties of Ruthenium(II) Complexes: a DFT/MRCI and ADC(2) Study. Physical Chemistry Chemical Physics 2015, 17, 18908–18912.

Vasilevskaya, T.; Khrenova, M. G.; Nemukhin, A. V.; Thiel, W. Mechanism of Proteolysis in Matrix Metalloproteinase-2 Revealed by QM/MM Modeling. Journal of Computational Chemistry 2015, 36, 1621–1630.

Willwacher, J.; Heggen, B.; Wirtz, C.; Thiel, W.; Fürstner, A. Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships. Chemistry – A European Journal 2015, 21, 10416–10430.

Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, V. Accurate Prediction of the Ammonia Probes of a Variable Proton-to-Electron Mass Ratio. Monthly Notices of the Royal Astronomical Society 2015, 450, 3191–3200.

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Tennyson, J.; Thiel, W. Accurate Ab Initio Vibrational Energies of Methyl Chloride. The Journal of Chemical Physics 2015, 142, 244306/1–244306/10.

Loerbroks, C.; Heimermann, A.; Thiel, W. Solvents Effects on the Mechanism of Cellulose Hydrolysis: A QM/MM Study. Journal of Computational Chemistry 2015, 36, 1114–1123.

Schwab, M. G.; Takase, M.; Mavrinsky, A.; Pisula, W.; Feng, X.; Gámez, J. A.; Thiel, W.; Mali, K. S.; de Feyter, S.; Müllen, K. Torands Revisited: Metal Sequestration and Self-Assembly of Cyclo-2,9-Tris-1,10-Phenanthroline Hexaaza Macrocycles. Chemistry – A European Journal 2015, 21, 8426–8434.

Dral, P. O.; von Lilienfeld, O. A.; Thiel, W. Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations. Journal of Chemical Theory and Computation 2015, 11, 2120–2125.

Xia, S.-H.; Xie, B.-B.; Fang, Q.; Cui, G.; Thiel, W. Excited-State Intramolecular Proton Transfer to Carbon Atoms: Nonadiabatic Surface-Hopping Dynamics Simulations. Physical Chemistry Chemical Physics 2015, 17, 9687–9697.

Sokkar, P.; Boulanger, E.; Thiel, W.; Sanchez-Garcia, E. Hybrid Quantum Mechanics/Molecular Mechanics/Coarse Grained Modeling: A Triple-Resolution Approach for Biomolecular Systems. Journal of Chemical Theory and Computation 2015, 11, 1809–1818.

Chang, X.-P.; Cui, G.; Fang, W.-H.; Thiel, W. Mechanism for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation-Dependent Proton-Coupled Electron Transfer. ChemPhysChem 2015, 16, 933–937.