. "110823" . . "Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review" . . "Yan, Qi Long" . . "2"^^ . "Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review" . "000315957500001" . "RIV/00216275:25310/13:39896419" . . . . "8" . "Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review"@en . "0020-7608" . . "2"^^ . . . "Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review"@en . "[DAEB31C80934]" . "molecular structure; explosives; sensitivity; modeling; quantum chemistry"@en . "I, S" . "Yan, Qi Long" . "International Journal of Quantum Chemistry" . "Zeman, Svatopluk" . "http://onlinelibrary.wiley.com/doi/10.1002/qua.24209/abstract;jsessionid=021D81465607F4028BECFF15D9D7650E.f04t02" . . . "113" . . . "RIV/00216275:25310/13:39896419!RIV14-MSM-25310___" . . . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . "25310" . "Over the past 20 years, a no. of scientists have conducted numerous fundamental investigations based on quantum chem. theory into various mechanistic processes that seems to contribute to the sensitivity of energetic materials. A large no. of theor. methods that have been used to predict their mech. and spark sensitivity are summarized in this article, in which the advantages and disadvantages of these methods, together with their scope of use are clarified. In addn., the theor. models for thermal stability of explosives are briefly introduced as a supplement. It has been concluded that the current ability to predict sensitivity is merely based on a series of empirical rules, such as simple oxygen balance, mol. properties, and the ratios of C and H to oxygen for different classes of explosive compds. These are valid only for org. classes of explosives, though some special models have been proposed for inorg. explosives, such as azides." . . "Over the past 20 years, a no. of scientists have conducted numerous fundamental investigations based on quantum chem. theory into various mechanistic processes that seems to contribute to the sensitivity of energetic materials. A large no. of theor. methods that have been used to predict their mech. and spark sensitivity are summarized in this article, in which the advantages and disadvantages of these methods, together with their scope of use are clarified. In addn., the theor. models for thermal stability of explosives are briefly introduced as a supplement. It has been concluded that the current ability to predict sensitivity is merely based on a series of empirical rules, such as simple oxygen balance, mol. properties, and the ratios of C and H to oxygen for different classes of explosive compds. These are valid only for org. classes of explosives, though some special models have been proposed for inorg. explosives, such as azides."@en . "13"^^ . "10.1002/qua.24209" .