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pyEFP: Automatic decomposition of the complex molecular systems into rigid polarizable fragments

Alexey V Odinokov1, Nikita O Dubinets1,2, Alexander A Bagaturyants1,2

  • 1Photochemistry Center RAS, Novatorov str., 7a bld. 1, Moscow, 119421, Russia.

Journal of Computational Chemistry
|December 28, 2017
PubMed

Keywords:
effective fragment potentialsorganic semiconductorspolarizable force field

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