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Betsy M. Rice and Edward F. C. Byrd Evaluation of electrostatic descriptors for predicting crystalline density Journal of Computational Chemistry 34

Article first published online: 29 JUN 2013 | DOI: 10.1002/jcc.23369

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Statistical descriptors of features of electrostatic potentials mapped onto isosurfaces of electron densities of isolated molecules are used to provide corrections to crystalline density predictions of neutral and ionic molecular energetic materials. Correlations were established using 180 and 23 for neutral and ionic CHNO molecular systems, respectively. The quality of the methods was assessed through application to 38 neutral and 48 ionic compounds not used in the parameterization.

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