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Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons †
Gaus, Michael, Chou, Chien-Pin, Witek, Henryk, Elstner, MarcusVolume:
113
Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/jp902973m
Date:
October, 2009
File:
PDF, 467 KB
english, 2009