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Polarizable and nonpolarizable force fields for alkyl nitrates

Oleg Borodin1, Grant D Smith, Thomas D Sewell

  • 1Wasatch Molecular Incorporated, 2141 East St. Mary's Drive, Salt Lake City, Utah 84108, USA. Oleg.Borodin@utah.edu

The Journal of Physical Chemistry. B
|December 19, 2007
PubMed
Summary

New atomic force fields, derived from quantum chemistry, accurately predict properties for alkyl nitrate liquids and PETN crystal. These computational models enhance understanding of material behavior.

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