An improved method for predicting autoignition temperatures based on first principles

Impact sensitivities of energetic materials derived from easy-to-compute ab initio rate constants

“…In addition, they yield little fundamental insight into the mechanisms responsible for the observed value of the property studied. 14…”

“…In addition, they yield little fundamental insight into the mechanisms responsible for the observed value of the property studied. 14 In recent years, there has been a growing interest in less empirical procedures based on physical considerations, including so-called ab initio approaches, which consist in correlations linking h 50 to a single sensitivity indicator more amenable to first-principles calculations. These approaches fall into two main groups.…”