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.
Document Type:
Article
Language: English
Citation:
T. S. Pivina, V. A. Shlyapochnikov, M. S. Molchanova, G. Kh. Agranov, V. L. Rukin, “Molecular Screening of High-Energy Nitrocompounds”, Mendeleev Commun., 1:4 (1991), 122–124
Linking options:
https://www.mathnet.ru/eng/mendc5536
https://www.mathnet.ru/eng/mendc/v1/i4/p122
This publication is cited in the following 5 articles:
A. S. Smirnov, S. P. Smirnov, T. S. Pivina, D. B. Lempert, L. K. Maslova, “Comprehensive assessment of physicochemical properties of new energetic materials”, Russ Chem Bull, 65:10 (2016), 2315
Svatopluk Zeman, “Analysis and prediction of the Arrhenius parameters of low-temperature thermolysis of nitramines by means of the spectroscopy”, Thermochimica Acta, 333:2 (1999), 121
Svatopluk Zeman, “Some predictions in the field of the physical thermal stability of nitramines”, Thermochimica Acta, 302:1-2 (1997), 11
Tatyana S. Pivina, Dmitrii V. Sukhachev, Aleksei V. Evtushenko, Lenor I. Khmelnitskii, “Comparative Characteristic of Energy Content Calculating Methods for the furazan series as an example of energetic materials”, Propellants Explo Pyrotec, 20:1 (1995), 5
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