Publications

Journal Article (626)

2019
Journal Article
Xie, X.-Y.; Xiao, P.; Fang, W.-H.; Cui, G.; Thiel, W. Probing Photocatalytic Nitrogen Reduction to Ammonia with Water on the Rutile TiO2 (110) Surface by First-Principles Calculations. ACS Catalysis 2019, 9, 9178–9187.
Journal Article
van Rijn, J.; Escorcia Cabrera, A. M.; Thiel, W. QM/MM Study of the Taxadiene Synthase Mechanism. Journal of Computational Chemistry 2019, 40, 1902–1910.
Journal Article
Breidung, J.; Thiel, W. Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5. The Journal of Physical Chemistry A 2019, 123, 5600–5612.
Journal Article
Lu, Q.; Song, J.; Wu, P.; Li, C.; Thiel, W. Mechanistic Insights into the Directing Effect of Thr303 in Ethanol Oxidation by Cytochrome P450 2E1. ACS Catalysis 2019, 9, 4892–4901.
Journal Article
Owens, A.; Yachmenev, A.; Küpper, J.; Yurchenko, S. N.; Thiel, W. The Rotation–Vibration Spectrum of Methyl Fluoride from First Principles. Physical Chemistry Chemical Physics 2019, 21, 3496–3505.
Journal Article
Breidung, J.; Thiel, W. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 2019, 123, 7940–7951.
Journal Article
Dral, P. O.; Wu, X.; Thiel, W. Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 2019, 15, 1743–1760.
Journal Article
Wu, X.; Dral, P. O.; Koslowski, A.; Thiel, W. Big Data Analysis of Ab Initio Molecular Integrals in the Neglect of Diatomic Differential Overlap Approximation. Journal of Computational Chemistry 2019, 40, 638–649.
2018
Journal Article
Tuna, D.; Spörkel, L.; Barbatti, M.; Thiel, W. Nonadiabatic Dynamics Simulations of Photoexcited Urocanic Acid. Chemical Physics 2018, 515, 521–534.
Journal Article
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.
Journal Article
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.
Journal Article
Dral, P. O.; Barbatti, M.; Thiel, W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 2018, 9, 5660–5663.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
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