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48. Shaneyfelt W (1984) Complexities of lead azide, In: 21st DDESB Explosives Safety Seminar
49. Wohler L, Martin F (1917) New fulminates and azides, Chemische Berichte
50. Bresien J, Ott H, Rosenstengel K, Schulz A, Thiele P, Villinger A (2016) Binary polyazides of
zinc. Eur J Inorg Chem 2016(36):5594–5609
51. Denisaev AA, Assovskii IG, Berlin AAA (2013) Study of the impact sensitivity of sodium
azide and its mixtures with water. Dokl Phys Chem 453(1):261–263
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Klapötke TM, Eremets MI (2011) Molecular structure of hydrazoic acid with hydrogen-bonded
tetramers in nearly planar layers. J Am Chem Soc 133(31):12100–12105
53. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M (2012) Molpro: a general-purpose
quantum chemistry program package. Wiley Interdiscip Rev Comput Mol Sci 2(2):242–253
54. Veryazov V, Malmqvist PA, Roos BO (2011) How to select active space for multiconfigurational
quantum chemistry? Int J Quantum Chem 111:3329–3338
55. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First
principles methods using CASTEP. Zeitschrift für Krist 220:567–570
56. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
57. Sabatini R, Gorni T, De Gironcoli S (2013) Nonlocal van der waals density functional made
simple and efficient. Phys Rev B - Condens Matter Mater Phys 87(4):4–7
58. Grimme S (2006) Semiempirical GGA-Type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
59. Tkatchenko A, Scheffler M (2009) Accurate molecular van der waals interactions from groundstate electron density and free-atom reference data. Phys Rev Lett 102(7):6–9
60. Ramesh Babu K, Vaitheeswaran G (2013) Lattice dynamics and electronic structure of energetic
solids LiN 3 and NaN 3 : a first principles study. Chem Phys Lett 586:44–50
61. Pack JD, Monkhorst HJ (1976) Special Points for Brillouin-Zone Integrations. Phys. Rev. B
13(12):5188–5192
62. Bracuti AJ, Extine MW (1990) 1,2,3-Triaminoguanidinium azide (TAZ) structure. J Crystallogr
Spectrosc Res 20(1):31–35
63. Hinuma Y, Pizzi G, Kumagai Y, Oba F, Tanaka I (2017) Band structure diagram paths based
on crystallography. Comput Mater Sci 128:140–184
64. Dovesi R, Orlando R, Erba A, Zicovich-Wilson CM, Civalleri B, Casassa S, Maschio L,
Ferrabone M, De La Pierre M, D’Arco P et al (2014) CRYSTAL14: a program for the ab initio
investigation of crystalline solids. Int J Quantum Chem 114(19):1287–1317
65. Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE (2006) Influence of the exchange screening
parameter on the performance of screened hybrid functionals. J Chem Phys 125(22)
66. Peintinger MF, Oliveira DV, Bredow T (2013) Consistent gaussian basis sets of triple-zeta
valence with polarization quality for solid-state calculations. J Comput Chem 34(6):451–459
67. Zagorac D, Doll K, Schön JC, Jansen M (2012) Sterically active electron pairs in lead sulfide?
an investigation of the electronic and vibrational properties of pbs in the transition region
between the rock salt and the α-GeTe-Type modifications. Chem A Eur J 18(35):10929–10936
68. Doll K, Pyykkö P, Stoll H (1998) Closed-shell interaction in silver and gold chlorides. J Chem
Phys 109(6):2339–2345
69. Causà M, Dovesi R, Roetti C (1991) Pseudopotential hartree-fock study of seventeen III-V and
IV-IV semiconductors. Phys Rev B 43(14):11937–11943
70. Garza AJ, Scuseria GE (2016) Predicting Band Gaps with Hybrid Density Functionals. 7:5–10
71. Grechnev A, Ahuja R, Eriksson O (2003) Balanced crystal orbital overlap population—a tool
for analysing chemical bonds in solids. J Phys Condens Matter 15(45):7751–7761
72. Colognesi D, Celli M, Cilloco F, Newport RJ, Parker SF, Rossi-Albertini V, Sacchetti F,
Tomkinson J, Zoppi M (2002) TOSCA neutron spectrometer: the final configuration. Appl
Phys A Mater Sci Process 74:64–66
109
47. Avrami L, Hutchinson R (1977) The sensitivity to impact and friction. In: Fair H, Walker RF
(eds) Energetic materials 2: technology of the inorganic azides, pp 111–159
48. Shaneyfelt W (1984) Complexities of lead azide, In: 21st DDESB Explosives Safety Seminar
49. Wohler L, Martin F (1917) New fulminates and azides, Chemische Berichte
50. Bresien J, Ott H, Rosenstengel K, Schulz A, Thiele P, Villinger A (2016) Binary polyazides of
zinc. Eur J Inorg Chem 2016(36):5594–5609
51. Denisaev AA, Assovskii IG, Berlin AAA (2013) Study of the impact sensitivity of sodium
azide and its mixtures with water. Dokl Phys Chem 453(1):261–263
52. Evers J, Göbel M, Krumm B, Martin F, Medvedyev S, Oehlinger G, Steemann FX, Troyan I,
Klapötke TM, Eremets MI (2011) Molecular structure of hydrazoic acid with hydrogen-bonded
tetramers in nearly planar layers. J Am Chem Soc 133(31):12100–12105
53. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M (2012) Molpro: a general-purpose
quantum chemistry program package. Wiley Interdiscip Rev Comput Mol Sci 2(2):242–253
54. Veryazov V, Malmqvist PA, Roos BO (2011) How to select active space for multiconfigurational
quantum chemistry? Int J Quantum Chem 111:3329–3338
55. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MIJ, Refson K, Payne MC (2005) First
principles methods using CASTEP. Zeitschrift für Krist 220:567–570
56. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
57. Sabatini R, Gorni T, De Gironcoli S (2013) Nonlocal van der waals density functional made
simple and efficient. Phys Rev B - Condens Matter Mater Phys 87(4):4–7
58. Grimme S (2006) Semiempirical GGA-Type density functional constructed with a long-range
dispersion correction. J Comput Chem 27:1787–1799
59. Tkatchenko A, Scheffler M (2009) Accurate molecular van der waals interactions from groundstate electron density and free-atom reference data. Phys Rev Lett 102(7):6–9
60. Ramesh Babu K, Vaitheeswaran G (2013) Lattice dynamics and electronic structure of energetic
solids LiN 3 and NaN 3 : a first principles study. Chem Phys Lett 586:44–50
61. Pack JD, Monkhorst HJ (1976) Special Points for Brillouin-Zone Integrations. Phys. Rev. B
13(12):5188–5192
62. Bracuti AJ, Extine MW (1990) 1,2,3-Triaminoguanidinium azide (TAZ) structure. J Crystallogr
Spectrosc Res 20(1):31–35
63. Hinuma Y, Pizzi G, Kumagai Y, Oba F, Tanaka I (2017) Band structure diagram paths based
on crystallography. Comput Mater Sci 128:140–184
64. Dovesi R, Orlando R, Erba A, Zicovich-Wilson CM, Civalleri B, Casassa S, Maschio L,
Ferrabone M, De La Pierre M, D’Arco P et al (2014) CRYSTAL14: a program for the ab initio
investigation of crystalline solids. Int J Quantum Chem 114(19):1287–1317
65. Krukau AV, Vydrov OA, Izmaylov AF, Scuseria GE (2006) Influence of the exchange screening
parameter on the performance of screened hybrid functionals. J Chem Phys 125(22)
66. Peintinger MF, Oliveira DV, Bredow T (2013) Consistent gaussian basis sets of triple-zeta
valence with polarization quality for solid-state calculations. J Comput Chem 34(6):451–459
67. Zagorac D, Doll K, Schön JC, Jansen M (2012) Sterically active electron pairs in lead sulfide?
an investigation of the electronic and vibrational properties of pbs in the transition region
between the rock salt and the α-GeTe-Type modifications. Chem A Eur J 18(35):10929–10936
68. Doll K, Pyykkö P, Stoll H (1998) Closed-shell interaction in silver and gold chlorides. J Chem
Phys 109(6):2339–2345
69. Causà M, Dovesi R, Roetti C (1991) Pseudopotential hartree-fock study of seventeen III-V and
IV-IV semiconductors. Phys Rev B 43(14):11937–11943
70. Garza AJ, Scuseria GE (2016) Predicting Band Gaps with Hybrid Density Functionals. 7:5–10
71. Grechnev A, Ahuja R, Eriksson O (2003) Balanced crystal orbital overlap population—a tool
for analysing chemical bonds in solids. J Phys Condens Matter 15(45):7751–7761
72. Colognesi D, Celli M, Cilloco F, Newport RJ, Parker SF, Rossi-Albertini V, Sacchetti F,
Tomkinson J, Zoppi M (2002) TOSCA neutron spectrometer: the final configuration. Appl
Phys A Mater Sci Process 74:64–66