Zeitschriftenartikel (34)

2016
Zeitschriftenartikel
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 2016, Nr. 6, 3253–3261.
Zeitschriftenartikel
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 2016, 138, 4502–4511.
Zeitschriftenartikel
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 2016, 12, 1097–1120.
Zeitschriftenartikel
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 2016, 12, 1082–1096.
Zeitschriftenartikel
Heggen, B.; Thiel, W. Theoretical investigation on the mechanism of iron catalyzed cross coupling reactions via ferrate intermediates. Journal of Organometallic Chemistry 2016, 804, 42–47.
Zeitschriftenartikel
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 2016, 138, 1689–1697.
Zeitschriftenartikel
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 2016, 12, 753–764.
Zeitschriftenartikel
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 2016, 55, 2067–2072.
Zeitschriftenartikel
Patil, M.; Thiel, W. Mechanism of Ylide Transfer to ­Carbonyl Compounds: Density Functional Calculations. European Journal of Organic Chemistry 2016, Nr. 4, 830–839.
Zeitschriftenartikel
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 2016, 37, 280–285.
Zeitschriftenartikel
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 2016, 7, 105–110.
Zeitschriftenartikel
Lombeck, F.; Komber, H.; Fazzi, D.; Nava, D.; Kuhlmann, J.; Stegerer, D.; Strassel, K.; Brandt, J.; de Zerio Mendaza, A. D.; Müller, C.; 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 2016, 6.
Zeitschriftenartikel
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 2016, 93, 052506/1–052506/5.
Zeitschriftenartikel
Spörkel, L.; Thiel, W. Adaptive time steps in trajectory surface hopping simulations. The Journal of Chemical Physics 2016, 144, 194108/1–194108/8.

Buchkapitel (2)

2016
Buchkapitel
Huix-Rotllant, M.; Nikiforov, A.; Thiel, W.; Filatov, M. Description of Conical Intersections with Density Functional Methods; Ferré, N., Filatov, M., Huix-Rotllant, M., Hrsg.; Ferré, N., Filatov, M., Huix-Rotllant, M., Hrsg.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2016; Bd. 368, S 445–476.
Buchkapitel
Wu, X.; Koslowski, A.; Thiel, W. Semiempirical Quantum Chemistry. In Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics; Walker, R. C., Goetz, A. W., Hrsg.; Walker, R. C., Goetz, A. W., Hrsg.; John Wiley & Sons: Chichester, 2016; S 239–257.
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