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94. Asay BW, Henson BF, Smilowitz LB, Dickson PM (2003) On the difference in impact
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95. Politzer P, Murray JS (2014) Impact sensitivity and crystal lattice compressibility/free space.
J Mol Model 20(5)
96. Pospisil M, Vavra P, Concha MC, Murray JS, Politzer P (2010) A possible crystal volume
factor in the impact sensitivities of some energetic compounds. J Mol Model 16(5):895–901
97. Cartwright M, Wilkinson J (2010) Correlation of structure and sensitivity in inorganic azides i
effect of non-bonded nitrogen nitrogen distances. Propellants Explos Pyrotech 35(4):326–332
98. Taylor DE (2011) Prediction of the impact sensitivity of energetic molecules using symmetry
adapted perturbation theory. Army Research Laboratory Report (Report No. ARL-TR-5550).
Aberdeen Proving Ground, MD, 21005-5066, USA. https://apps.dtic.mil/sti/pdfs/ADA550
736.pdf
99. Jones TE (2012) Role of inter- and intramolecular bonding on impact sensitivity. J Phys Chem
A 116(45):11008–11014
100. Coffey CS, Sharma J (1999) Plastic deformation, energy dissipation, and initiation of
crystalline explosives. Phys Rev B Condens Matter Mater Phys 60(13):9365–9371
101. Zhang C, Wang X, Huang H (2008) π-stacked interactions in explosive crystals: buffers
against external mechanical stimuli. J Am Chem Soc 130(26):8359–8365
102. Zhang J, Mitchell LA, Parrish DA, Shreeve JM (2015) Enforced layer-by-layer stacking of
energetic salts towards high-performance insensitive energetic materials. J Am Chem Soc
137(33):10532–10535
103. Ma Y, Zhang A, Zhang C, Jiang D, Zhu Y, Zhang C (2014) Crystal packing of low-sensitivity
and high-energy explosives. Cryst Growth Des 14(9):4703–4713
104. Tian B, Xiong Y, Chen L, Zhang C (2018) Relationship between the crystal packing and
impact sensitivity of energetic materials. CrystEngComm 20(6):837–848
105. Manner VW, Cawkwell MJ, Kober EM, Myers TW, Brown GW, Tian H, Snyder CJ, Perriot
R, Preston DN (2018) Examining the chemical and structural properties that influence the
sensitivity of energetic nitrate esters. Chem Sci 9(15):3649–3663
106. Zhu W, Xiao H (2010) First-principles band gap criterion for impact sensitivity of energetic
crystals: a review. Struct Chem 21(3):657–665
107. Zhang H, Cheung F, Zhao F, Cheng X (2009) Band gaps and the possible effect on impact
sensitivity for some nitro aromatic explosive materials. Int J Quantum Chem 109:1547–1552
108. Crowley JM, Tahir-Kheli J, Goddard WA (2016) Resolution of the band gap prediction
problem for materials design. J Phys Chem Lett 7(7):1198–1203
109. Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Shear-strain induced decomposition of 1,1diamino-2,2-dinitroethylene. Appl Phys Lett 89(7):2004–2007
110. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: slip-plane flow and band gap
relaxation. Phys Rev B Condens Matter Mater. Phys 75(10):1–10
111. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced chemical reactivity of layered
molecular crystals. Appl Phys Lett 90(15)
112. Manaa MR (2003) Shear-induced metallization of triamino-trinitrobenzene crystals. Appl
Phys Lett 83(7):1352–1354
113. Kuklja MM, Rashkeev SN (2009) Interplay of decomposition mechanisms at shear-strain
interface. J Phys Chem C 113(1):17–20
114. Bondarchuk SV (2018) Quantification of impact sensitivity based on solid-state derived
criteria. J Phys Chem A 122:5455–5463
115. Mathieu D (2012) Theoretical shock sensitivity index for explosives. J Phys Chem A
116(7):1794–1800
116. Mathieu D, Alaime T (2014) Predicting impact sensitivities of nitro compounds on the basis
of a semi-empirical rate constant. J Phys Chem A 118(41):9720–9726
117. Mathieu D, Alaime T (2015) Impact sensitivities of energetic materials: exploring the
limitations of a model based only on structural formulas. J Mol Graph Model 62(2):81–86
31
94. Asay BW, Henson BF, Smilowitz LB, Dickson PM (2003) On the difference in impact
sensitivity of beta and delta Hmx. J Energ Mater 21(4):223–235
95. Politzer P, Murray JS (2014) Impact sensitivity and crystal lattice compressibility/free space.
J Mol Model 20(5)
96. Pospisil M, Vavra P, Concha MC, Murray JS, Politzer P (2010) A possible crystal volume
factor in the impact sensitivities of some energetic compounds. J Mol Model 16(5):895–901
97. Cartwright M, Wilkinson J (2010) Correlation of structure and sensitivity in inorganic azides i
effect of non-bonded nitrogen nitrogen distances. Propellants Explos Pyrotech 35(4):326–332
98. Taylor DE (2011) Prediction of the impact sensitivity of energetic molecules using symmetry
adapted perturbation theory. Army Research Laboratory Report (Report No. ARL-TR-5550).
Aberdeen Proving Ground, MD, 21005-5066, USA. https://apps.dtic.mil/sti/pdfs/ADA550
736.pdf
99. Jones TE (2012) Role of inter- and intramolecular bonding on impact sensitivity. J Phys Chem
A 116(45):11008–11014
100. Coffey CS, Sharma J (1999) Plastic deformation, energy dissipation, and initiation of
crystalline explosives. Phys Rev B Condens Matter Mater Phys 60(13):9365–9371
101. Zhang C, Wang X, Huang H (2008) π-stacked interactions in explosive crystals: buffers
against external mechanical stimuli. J Am Chem Soc 130(26):8359–8365
102. Zhang J, Mitchell LA, Parrish DA, Shreeve JM (2015) Enforced layer-by-layer stacking of
energetic salts towards high-performance insensitive energetic materials. J Am Chem Soc
137(33):10532–10535
103. Ma Y, Zhang A, Zhang C, Jiang D, Zhu Y, Zhang C (2014) Crystal packing of low-sensitivity
and high-energy explosives. Cryst Growth Des 14(9):4703–4713
104. Tian B, Xiong Y, Chen L, Zhang C (2018) Relationship between the crystal packing and
impact sensitivity of energetic materials. CrystEngComm 20(6):837–848
105. Manner VW, Cawkwell MJ, Kober EM, Myers TW, Brown GW, Tian H, Snyder CJ, Perriot
R, Preston DN (2018) Examining the chemical and structural properties that influence the
sensitivity of energetic nitrate esters. Chem Sci 9(15):3649–3663
106. Zhu W, Xiao H (2010) First-principles band gap criterion for impact sensitivity of energetic
crystals: a review. Struct Chem 21(3):657–665
107. Zhang H, Cheung F, Zhao F, Cheng X (2009) Band gaps and the possible effect on impact
sensitivity for some nitro aromatic explosive materials. Int J Quantum Chem 109:1547–1552
108. Crowley JM, Tahir-Kheli J, Goddard WA (2016) Resolution of the band gap prediction
problem for materials design. J Phys Chem Lett 7(7):1198–1203
109. Kuklja MM, Rashkeev SN, Zerilli FJ (2006) Shear-strain induced decomposition of 1,1diamino-2,2-dinitroethylene. Appl Phys Lett 89(7):2004–2007
110. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino-2,2-dinitroethylene: slip-plane flow and band gap
relaxation. Phys Rev B Condens Matter Mater. Phys 75(10):1–10
111. Kuklja MM, Rashkeev SN (2007) Shear-strain-induced chemical reactivity of layered
molecular crystals. Appl Phys Lett 90(15)
112. Manaa MR (2003) Shear-induced metallization of triamino-trinitrobenzene crystals. Appl
Phys Lett 83(7):1352–1354
113. Kuklja MM, Rashkeev SN (2009) Interplay of decomposition mechanisms at shear-strain
interface. J Phys Chem C 113(1):17–20
114. Bondarchuk SV (2018) Quantification of impact sensitivity based on solid-state derived
criteria. J Phys Chem A 122:5455–5463
115. Mathieu D (2012) Theoretical shock sensitivity index for explosives. J Phys Chem A
116(7):1794–1800
116. Mathieu D, Alaime T (2014) Predicting impact sensitivities of nitro compounds on the basis
of a semi-empirical rate constant. J Phys Chem A 118(41):9720–9726
117. Mathieu D, Alaime T (2015) Impact sensitivities of energetic materials: exploring the
limitations of a model based only on structural formulas. J Mol Graph Model 62(2):81–86