Publications of Walter Thiel

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 17 (47), pp. 31978 - 31987 (2015)

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 454 (3), pp. 2292 - 2298 (2015)

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 1847 (12), pp. 1509 - 1517 (2015)

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 16 (16), pp. 3444 - 3449 (2015)

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 137 (41), pp. 13268 - 13271 (2015)

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 54 (42), pp. 12431 - 12436 (2015)

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 316, pp. 11 - 21 (2015)

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 6 (10), pp. 5734 - 5739 (2015)

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 21 (35), pp. 12279 - 12284 (2015)

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 17 (29), pp. 18908 - 18912 (2015)

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 36 (21), pp. 1621 - 1630 (2015)

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 21 (29), pp. 10416 - 10430 (2015)

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 450 (3), pp. 3191 - 3200 (2015)

Owens, A.; Yurchenko, S. N.; Yachmenev, A.; Tennyson, J.; Thiel, W.: Accurate ab initio vibrational energies of methyl chloride. The Journal of Chemical Physics 142 (24), pp. 244306/1 - 244306/10 (2015)

Loerbroks, C.; Heimermann, A.; Thiel, W.: Solvents effects on the mechanism of cellulose hydrolysis: A QM/MM study. Journal of Computational Chemistry 36 (15), pp. 1114 - 1123 (2015)

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 21 (23), pp. 8426 - 8434 (2015)

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 11 (5), pp. 2120 - 2125 (2015)

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 17 (15), pp. 9687 - 9697 (2015)

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 11 (4), pp. 1809 - 1818 (2015)

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 16 (5), pp. 933 - 937 (2015)