Publications

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.

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.

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.

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.

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.

Breidung, J.; Thiel, W. Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 2019, 123, 7940–7951.

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.

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.

Wolf, L. M.; Thiel, W. Computational Investigations into the Mechanisms of Trans-Selective Hydrogenation and Hydrometalation of Alkynes. In Catalysis by Metal Complexes & Nanomaterials - Fundamentals & Applications; Zhou, M., Ed.; Zhou, M., Series ed.; American Chemical Society: Washington, 2019; Vol. ACS Symposium Series, 1317, pp 57–69.