Walter Thiel, Ph.D.

1999- Chemistry Max Planck Institute for Coal Research, Mülheim an der Ruhr, Nordrhein-Westfalen, Germany 
"Walter Thiel"

Mean distance: 8.08


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Armin Schweig grad student 1973 Universität Marburg
 (Zur Interpretation der Bandenintensitaeten in der UV-Photoelektronenspektroskopie)
Michael J. S. Dewar post-doc 1973-1975 UT Austin
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Breidung J, Thiel W. (2019) Equilibrium Structures of the Phosphorus Trihalides PF and PCl, and the Phosphoranes PHF, PF, PClF, and PCl. The Journal of Physical Chemistry. A
van Rijn JPM, Escorcia AM, Thiel W. (2019) QM/MM study of the taxadiene synthase mechanism. Journal of Computational Chemistry
Dral PO, Wu X, Thiel W. (2019) Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections. Journal of Chemical Theory and Computation
Bühl M, Thiel W. (2019) A Density Functional Study of the Rotational Barrier of Tricarbonyl(eta(4)-norbornadiene)iron. Effect of the Torsional Angle on the Carbonyl Stretching Spectra. Inorganic Chemistry. 36: 2922-2924
König G, Brooks BR, Thiel W, et al. (2018) On the convergence of multi-scale free energy simulations. Molecular Simulation. 44: 1062-1081
Wu X, Dral PO, Koslowski A, et al. (2018) Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation. Journal of Computational Chemistry
Xiao P, Li CX, Fang WH, et al. (2018) Mechanism of the Visible-Light-Mediated Copper-Catalyzed Coupling Reaction of Phenols and Alkynes. Journal of the American Chemical Society
König G, Pickard FC, Huang J, et al. (2018) A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules (Basel, Switzerland). 23
Dral PO, Barbatti M, Thiel W. (2018) Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. 5660-5663
Liu J, Koslowski A, Thiel W. (2018) 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: 244108
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