Parametrization of the SCC-DFTB Method for Halogens

Journal of Chemical Theory and Computation 2013 / 07 Vol. 9; Iss. 7

Parametrization of the SCC-DFTB Method for Halogens

Kubař, Tomáš, Bodrog, Zoltán, Gaus, Michael, Köhler, Christof, Aradi, Bálint, Frauenheim, Thomas, Elstner, Marcus
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Volume:
9
Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/ct4001922
Date:
July, 2013
File:
PDF, 449 KB
english, 2013
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