Development of quantitative structure–property relationships for predictive modeling and design of energetic materials

Reaction mechanisms and sensitivity of silicon nitrocarbamate and related systems from quantum mechanics reaction dynamics

“…28 Due to the complexity of factors that might affect sensitivity, previous theoretical studies on predicting sensitivity have generally tried to correlate with a single molecular or crystal property of EMs, such as oxygen balance, molecular electronegativity, partial atomic charge, electrostatic potentials, weakest bond dissociation energy, band gap, free space per molecule, crystal packing mode, etc. [34][35][36][37][38][39][40][41][42][43][44][45] Despite significant efforts and many suggested empirical correlations, no clear understanding has been achieved of the relationships between sensitivity of materials, their molecular and crystalline structures, and chemical properties. 36,46 We consider that the four compounds, Si-PETN, PETN, Si-PETNC, and PETNC, provide a good challenge to develop an understanding of the molecular and structural determinants controlling their sensitivity to external stimuli.…”

Development of quantitative structure–activity relationships for explanatory modeling of fast reacting (meth)acrylate monomers bearing novel functionality

“…As described previously [23], we used two algorithms within CODESSA for the computation of descriptors and generation of multiple correlation equations. Briefly, the algorithms build correlation equations through forward simple least squares regression, and are called Best Multilinear Regression (BMLR) and Heuristic.…”

QSPR and DFT Studies on the Melting Point of Carbocyclic Nitroaromatic Compounds

“…For new energetic compounds, the calculated properties can help to decide whether it is worth attempting a new and complex synthesis [5]. Recently a number of methods have been introduced to predict the thermochemical properties of different classes of energetic compounds, such as heat of sublimation [6][7][8], impact sensitivity [9][10][11][12], heat of formation [13][14][15][16][17], and detonation temperature [16,18].…”