Publications

Tuna, D.; Spörkel, L.; Barbatti, M.; Thiel, W. Nonadiabatic Dynamics Simulations of Photoexcited Urocanic Acid. Chemical Physics 2018, 515, 521–534.

Xiao, P.; Li, C.-X.; Fang, W.-H.; Cui, G.; Thiel, W. Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society 2018, 140, 15099–15113.

König, G.; Pickard, F. C.; Huang, J.; Thiel, W.; MacKerell, A. D.; Brooks, B. R.; York, D. M. A Comparison of QM/MM Simulations with and Without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules 2018, 23, 2695.

Dral, P. O.; Barbatti, M.; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 2018, 9, 5660–5663.

Owens, A.; Yachmenev, A.; Thiel, W.; Fateev, A.; Tennyson, J.; Yurchenko, S. N. EXOMOL Line Lists – XXIX. The Rotation-Vibration Spectrum of Methyl Chloride up to 1200K. Monthly Notices of the Royal Astronomical Society 2018, 479, 3002–3010.

Escorcia, A. M.; van Rijn, J.; Cheng, G.-J.; Schrepfer, P.; Brück, T. B.; Thiel, W. Molecular Dynamics Study of Taxadiene Synthase Catalysis. Journal of Computational Chemistry 2018, 39, 1215–1215.

König, G.; Reetz, M. T.; Thiel, W. 1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The Journal of Physical Chemistry B 2018, 122, 6975–6988.

Bistoni, G.; Polyak, I.; Sparta, M.; Thiel, W.; Neese, F. Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory. Journal of Chemical Theory and Computation 2018, 14, 3524–3531.

König, G.; Brooks, B. R.; Thiel, W.; York, D. M. On the Convergence of Multi-Scale Free Energy Simulations. Molecular Simulation 2018, 44, 1062–1081.

Liu, J.; Koslowski, A.; Thiel, W. Analytic Gradient and Derivative Couplings for the Spin-Flip Extended Configuration Interaction Singles Method: Theory, Implementation, and Application to Proton Transfer. The Journal of Chemical Physics 2018, 148, 244108.

Armengol, P.; Spörkel, L.; Gelabert, R.; Moreno, M.; Thiel, W.; Lluch, J. M. Ultrafast Action Chemistry in Slow Motion: Atomistic Description of the Excitation and Fluorescence Processes in an Archetypal Fluorescent Protein. Physical Chemistry Chemical Physics 2018, 20, 11067–11080.

Liu, J.; Thiel, W. An Efficient Implementation of Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods for Excited-State Dynamics. The Journal of Chemical Physics 2018, 148, 154103.

Wu, D.; Wang, Y.-T.; Fang, W.-H.; Cui, W.; Thiel, W. QM/MM Studies on Photoisomerization Dynamics of Azobenzene Chromophore Tethered to a DNA Duplex: Local Unpaired Nucleobase Plays a Crucial Role. Chemistry – An Asian Journal 2018, 13, 780–784.

Gu, L.; Wolf, L. M.; Thiel, W.; Lehmann, C. W.; Alcarazo, M. Reductive Elimination of C₆F₅–C₆F₅ from Pd(II) Complexes: Influence of α-Dicationic Chelating Phosphines. Organometallics 2018, 37, 665–672.

Cheng, G.-J.; Drosos, N.; Morandi, B.; Thiel, W. Computational Study of B(C₆F₅)₃-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways. ACS Catalysis 2018, 8, 1697–1702.

Guthertz, A.; Leutzsch, M.; Wolf, L. M.; Gupta, P.; Rummelt, S. M.; Goddard, R.; Farès, C.; Thiel, W.; Fürstner, A. Half-​Sandwich Ruthenium Carbene Complexes Link Trans-​Hydrogenation and Gem-​Hydrogenation of Internal Alkynes. Journal of the American Chemical Society 2018, 140, 3156–3169.