Publikationen von Walter Thiel

Zeitschriftenartikel (626)

2019
Zeitschriftenartikel
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 9 (10), S. 9178 - 9187 (2019)
Zeitschriftenartikel
van Rijn, J.; Escorcia Cabrera, A. M.; Thiel, W.: QM/MM study of the taxadiene synthase mechanism. Journal of Computational Chemistry 40 (21), S. 1902 - 1910 (2019)
Zeitschriftenartikel
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 123 (26), S. 5600 - 5612 (2019)
Zeitschriftenartikel
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 9 (6), S. 4892 - 4901 (2019)
Zeitschriftenartikel
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 21 (7), S. 3496 - 3505 (2019)
Zeitschriftenartikel
Breidung, J.; Thiel, W.: Equilibrium Structures of Pyrazine, s-Triazine, and s-Tetrazine. The Journal of Physical Chemistry C 123 (13), S. 7940 - 7951 (2019)
Zeitschriftenartikel
Dral, P. O.; Wu, X.; Thiel, W.: Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation 15 (3), S. 1743 - 1760 (2019)
Zeitschriftenartikel
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 40 (4), S. 638 - 649 (2019)
2018
Zeitschriftenartikel
Tuna, D.; Spörkel, L.; Barbatti, M.; Thiel, W.: Nonadiabatic dynamics simulations of photoexcited urocanic acid. Chemical Physics 515, S. 521 - 534 (2018)
Zeitschriftenartikel
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 140 (44), S. 15099 - 15113 (2018)
Zeitschriftenartikel
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 23 (10), 2695 (2018)
Zeitschriftenartikel
Dral, P. O.; Barbatti, M.; Thiel, W.: Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters 9 (19), S. 5660 - 5663 (2018)
Zeitschriftenartikel
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 479 (3), S. 3002 - 3010 (2018)
Zeitschriftenartikel
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 39 (19), S. 1215 - 1215 (2018)
Zeitschriftenartikel
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 122 (27), S. 6975 - 6988 (2018)
Zeitschriftenartikel
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 14 (7), S. 3524 - 3531 (2018)
Zeitschriftenartikel
König, G.; Brooks, B. R.; Thiel, W.; York, D. M.: On the convergence of multi-scale free energy simulations. Molecular Simulation 44 (13-14), S. 1062 - 1081 (2018)
Zeitschriftenartikel
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 148 (24), 244108 (2018)
Zeitschriftenartikel
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 20 (16), S. 11067 - 11080 (2018)
Zeitschriftenartikel
Liu, J.; Thiel, W.: An efficient implementation of semiempirical quantum-chemical orthogonalization-corrected methods for excited-state dynamics. The Journal of Chemical Physics 148 (15), 154103 (2018)
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