Publikationen von Walter Thiel

König, G.; Sokkar, P.; Pryk, N.; Heinrich, S.; Möller, D.; Cimicata, G.; Matzov, D.; Dietze, P.; Thiel, W.; Bashan, A.; Bandow, J. E.; Zuegg, J.; Yonath, A.; Schulz, F.; Sanchez-Garcia, E. Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance. Proceedings of the National Academy of Sciences of the United States of America 2021, 118, e2113632118.

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.

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.