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Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons

Michael Gaus1, Chien-Pin Chou, Henryk Witek

  • 1Institute for Physical and Theoretical Chemistry, Technische Universität Braunschweig, Germany.

The Journal of Physical Chemistry. A
|September 26, 2009
PubMed

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