This article is cited in 5 papers

Molecular Screening of High-Energy Nitrocompounds

T. S. Pivina^a, V. A. Shlyapochnikov^a, M. S. Molchanova^a, G. Kh. Agranov^b, V. L. Rukin<sup>b

a</sup> N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
^b Lensovet Technology Institute, St. Petersburg, Russsian Federation

Abstract: An effective method for the molecular screening of compounds within a particular range of formation enthalpies has been developed; this approach is identical to the classification problem and is handled by the method of logical correlations, the inclusion of a substance in a given range of enthalpies being determined by the presence of informative local features in the structural topology of the compound; the high predictive ability of the method is demonstrated by the screening of high-energy nitrocompounds.

Language: English

DOI: 10.1070/MC1991v001n04ABEH000075

Bibliographic databases:

•