Walter Thiel, Ph.D.
Affiliations: | 1999- | Chemistry | Max Planck Institute for Coal Research, Mülheim an der Ruhr, Nordrhein-Westfalen, Germany |
Website:
http://www.mpg.de/390276/kohlenforschung_wissM3Google:
"Walter Thiel"Bio:
http://www.kofo.mpg.de/en/research/theoretical-chemistry
http://www.genealogy-theochem.de/view.php?id=225
Mean distance: 8.08 | S | N | B | C | P |
Parents
Sign in to add mentor| 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 | |
Children
Sign in to add trainee| Debasis Koley | grad student | 2005 | Max-Planck-Institut für Kohlenforschung |
| Eliot Boulanger | grad student | 2010-2014 | Max-Planck-Institut für Kohlenforschung |
| Lawrence M. Wolf | post-doc | 2014- | Max Planck Institute |
| Nathalie Reuter | post-doc | 2000-2001 | Max-Planck-Institut für Kohlenforschung |
| Hai Lin | post-doc | 2001-2003 | |
| Jingjing Zheng | post-doc | 2003-2006 | |
| Anoop Ayyappan | post-doc | 2006-2009 | Max-Planck-Institut für Kohlenforschung |
| Rong-Zhen Liao | post-doc | 2011-2012 | |
| Gopakumar Gopinadhanpillai | post-doc | 2010-2013 | Max-Planck Institute for Kohlenforschung |
| Pavlo O. Dral | post-doc | 2013-2019 | Max-Planck-Institut für Kohlenforschung |
| Matthias Heyden | research scientist | 2013-2017 | Max-Planck-Institut für Kohlenforschung |
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Publications
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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 |