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13. Bondarchuk SV (2018) Quantification of impact sensitivity based on solid-state derived criteria.
J Phys Chem A 122:5455–5463
14. Zhu W, Xiao H (2010) First-principles band gap criterion for impact sensitivity of energetic
crystals: a review. Struct Chem 21(3):657–665
15. Chen S, Tolbert WA, Dlott DD (1994) Direct measurement of ultrafast multiphonon
up-pumping in high explosives. J Phys Chem 98(32):7759–7766
16. Joshi K, Losada M, Chaudhuri S (2016) Intermolecular energy transfer dynamics at a hot-spot
interface in RDX crystals. J Phys Chem A 120(4):477–489
17. Dlott DD (2005) Multi-phonon up-pumpng in energetic materials. In: Shaw RW, Brill TB,
Thompson DL (eds) Overview of recent research on energetic materials, World Scientific, pp
303–333
18. Ye, Koshi M (2006) Theoretical studies of energy transfer rates of secondary explosives. J Phys
Chem B 110(37):18515–18520
19. Fried LE, Ruggiero J (1994) Energy-transfer rates in primary, secondary and insensitive
explosives. J Phys Chem 98(39):9786–9791
20. McNesby KL, Coffey CS (1997) Spectroscopic determination of impact sensitivities of
explosives. J Phys Chem B 101(16):3097–3104
21. McGrane SD, Barber J, Quenneville J (2005) Anharmonic vibrational properties of explosives
from temperature-dependent Raman. J Phys Chem A 109(44):9919–9927
22. Dlott DD, Fayer MD (1990) Shocked molecular solids: vibrational up pumping, defect hot spot
formation and the onset of chemistry. J Chem Phys 92(6):3798–3812
23. Bernstein J (2018) Ab Initio study of energy transfer rates and impact sensitivities of crystalline
explosives. J Chem Phys 148(8):084502
24. Meyer R, Köhler J, Homburg A (eds) (2007) In: Explosives. Wiley-VCH, Weinheim
25. Gamage NDH, Stiasny B, Stierstorfer J, Martin PD, Klapötke TM, Winter CH (2015) Less sensitive oxygen-rich organic peroxides containing geminal hydroperoxy groups. Chem Commun
51(68):13298–13300
26. Klapötke TM, Piercey DG (2011) 1,1 -Azobis(Tetrazole): a highly energetic nitrogen-rich
compound with a N10 chain. Inorg Chem 50(7):2732–2734
27. Wilson WS, Bliss DE, Christian SL, Knight DJ (1990) Explosive properties of polynitroaromatics. China Lake, CA, USA
28. Klapötke TM, Sabaté CM (2007) 5,5 -Hydrazinebistetrazole: an oxidation-stable nitrogenrich compound and starting material for the synthesis of 5,5 - azobistetrazolates. Zeitschrift fur
Anorg und Allg Chemie 633(15):2671–2677
29. Rice BM, Hare JJ (2002) A quantum mechanical investigation of the relation between impact
sensitivity and the charge distribution in energetic molecules. J Phys Chem A 106(9):1770–1783
30. Ledgard J (2007) In: The preparatory manual of explosives, 3rd edn, Jared Ledgard
31. Hunter S, Davidson AJ, Morrison CA, Pulham CR, Richardson P, Farrow MJ, Marshall
WG, Lennie AR, Gould PJ (2011) Combined experimental and computational hydrostatic
compression study of crystalline ammonium perchlorate. J Phys Chem C 115(38):18782–18788
32. Hunter S, Sutinen T, Parker SF, Morrison CA, Williamson DM, Thompson S, Gould PJ, Pulham
CR (2013) Experimental and DFT-D studies of the molecular organic energetic material RDX.
J Phys Chem C 117(16):8062–8071
33. Hunter S, Coster PL, Davidson AJ, Millar DIA, Parker SF, Marshall WG, Smith RI, Morrison
CA, Pulham CR (2015) High-pressure experimental and DFT-D structural studies of the
energetic material FOX-7. J Phys Chem C 119(5):2322–2334
34. Deschamps JR, Frisch M, Parrish D (2011) Thermal expansion of HMX. J Chem Crystallogr
41(7):966–970
35. Evers J, Klapötke TM, Mayer P, Oehlinger G, Welch J (2006) α- and β-FOX-7, polymorphs of
a high energy density material, studied by X-Ray single crystal and powder investigations in
the temperature Range from 200 to 423 K. Inorg Chem 45(13):4996–5007
36. Bolotina NB, Hardie MJ, Speer RL Jr, Pinkerton AA (2004) Energetic materials: variabletemperature crystal structures of {γ}- and {ε}-HNIW polymorphs. J Appl Crystallogr 37:808–
814
153
13. Bondarchuk SV (2018) Quantification of impact sensitivity based on solid-state derived criteria.
J Phys Chem A 122:5455–5463
14. Zhu W, Xiao H (2010) First-principles band gap criterion for impact sensitivity of energetic
crystals: a review. Struct Chem 21(3):657–665
15. Chen S, Tolbert WA, Dlott DD (1994) Direct measurement of ultrafast multiphonon
up-pumping in high explosives. J Phys Chem 98(32):7759–7766
16. Joshi K, Losada M, Chaudhuri S (2016) Intermolecular energy transfer dynamics at a hot-spot
interface in RDX crystals. J Phys Chem A 120(4):477–489
17. Dlott DD (2005) Multi-phonon up-pumpng in energetic materials. In: Shaw RW, Brill TB,
Thompson DL (eds) Overview of recent research on energetic materials, World Scientific, pp
303–333
18. Ye, Koshi M (2006) Theoretical studies of energy transfer rates of secondary explosives. J Phys
Chem B 110(37):18515–18520
19. Fried LE, Ruggiero J (1994) Energy-transfer rates in primary, secondary and insensitive
explosives. J Phys Chem 98(39):9786–9791
20. McNesby KL, Coffey CS (1997) Spectroscopic determination of impact sensitivities of
explosives. J Phys Chem B 101(16):3097–3104
21. McGrane SD, Barber J, Quenneville J (2005) Anharmonic vibrational properties of explosives
from temperature-dependent Raman. J Phys Chem A 109(44):9919–9927
22. Dlott DD, Fayer MD (1990) Shocked molecular solids: vibrational up pumping, defect hot spot
formation and the onset of chemistry. J Chem Phys 92(6):3798–3812
23. Bernstein J (2018) Ab Initio study of energy transfer rates and impact sensitivities of crystalline
explosives. J Chem Phys 148(8):084502
24. Meyer R, Köhler J, Homburg A (eds) (2007) In: Explosives. Wiley-VCH, Weinheim
25. Gamage NDH, Stiasny B, Stierstorfer J, Martin PD, Klapötke TM, Winter CH (2015) Less sensitive oxygen-rich organic peroxides containing geminal hydroperoxy groups. Chem Commun
51(68):13298–13300
26. Klapötke TM, Piercey DG (2011) 1,1 -Azobis(Tetrazole): a highly energetic nitrogen-rich
compound with a N10 chain. Inorg Chem 50(7):2732–2734
27. Wilson WS, Bliss DE, Christian SL, Knight DJ (1990) Explosive properties of polynitroaromatics. China Lake, CA, USA
28. Klapötke TM, Sabaté CM (2007) 5,5 -Hydrazinebistetrazole: an oxidation-stable nitrogenrich compound and starting material for the synthesis of 5,5 - azobistetrazolates. Zeitschrift fur
Anorg und Allg Chemie 633(15):2671–2677
29. Rice BM, Hare JJ (2002) A quantum mechanical investigation of the relation between impact
sensitivity and the charge distribution in energetic molecules. J Phys Chem A 106(9):1770–1783
30. Ledgard J (2007) In: The preparatory manual of explosives, 3rd edn, Jared Ledgard
31. Hunter S, Davidson AJ, Morrison CA, Pulham CR, Richardson P, Farrow MJ, Marshall
WG, Lennie AR, Gould PJ (2011) Combined experimental and computational hydrostatic
compression study of crystalline ammonium perchlorate. J Phys Chem C 115(38):18782–18788
32. Hunter S, Sutinen T, Parker SF, Morrison CA, Williamson DM, Thompson S, Gould PJ, Pulham
CR (2013) Experimental and DFT-D studies of the molecular organic energetic material RDX.
J Phys Chem C 117(16):8062–8071
33. Hunter S, Coster PL, Davidson AJ, Millar DIA, Parker SF, Marshall WG, Smith RI, Morrison
CA, Pulham CR (2015) High-pressure experimental and DFT-D structural studies of the
energetic material FOX-7. J Phys Chem C 119(5):2322–2334
34. Deschamps JR, Frisch M, Parrish D (2011) Thermal expansion of HMX. J Chem Crystallogr
41(7):966–970
35. Evers J, Klapötke TM, Mayer P, Oehlinger G, Welch J (2006) α- and β-FOX-7, polymorphs of
a high energy density material, studied by X-Ray single crystal and powder investigations in
the temperature Range from 200 to 423 K. Inorg Chem 45(13):4996–5007
36. Bolotina NB, Hardie MJ, Speer RL Jr, Pinkerton AA (2004) Energetic materials: variabletemperature crystal structures of {γ}- and {ε}-HNIW polymorphs. J Appl Crystallogr 37:808–
814