154
4 Vibrational Up-Pumping in Some Molecular Energetic Materials
37. Akopyan ZA, Struchkov YT, Dashevskii VG (1966) Crystal And molecular structure of
hexanitrobenzene. Zh Strukt Khim 7:408
38. Cady HH, Larson AC (1965) The crystal structure of 1,3,5-Triamino-2,4,6-Trinitrobenzene.
Acta Crystallogr. 18(3):485–496
39. Reany O, Kapon M, Botoshansky M, Keinan E (2009) Rich polymorphism in TriacetoneTriperoxide. Cryst Growth Des 9(8):3661–3670
40. 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
41. Hinuma Y, Pizzi G, Kumagai Y, Oba F, Tanaka I (2017) Band structure diagram paths based
on crystallography. Comput Mater Sci 128:140–184
42. 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
43. 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
44. Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys
123(17):174101
45. Tran F, Blaha P, Schwarz K, Novák P (2006) Hybrid exchange-correlation energy functionals for
strongly correlated electrons: applications to transition-metal monoxides. Phys Rev B Condens
Matter Mater Phys 74(15):155108
46. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
47. 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
48. Pinna RS, Rudi´ c S, Parker SF, Armstrong J, Zanetti M, Škoro G, Waller SP, Zacek D, Smith
CA, Capstick MJ et al (2018) The neutron guide upgrade of the TOSCA spectrometer. Nucl
Instrum Methods Phys Res Sect A Accel Spectrometers Detect Assoc Equip 896:68–74
49. Arnold O, Bilheux JC, Borreguero JM, Buts A, Campbell SI, Chapon L, Doucet M, Draper
N, Ferraz Leal R, Gigg MA et al (2014) Mantid—data analysis and visualization package
for neutron scattering and μ SR experiments. Nucl Instrum Methods Phys Res Sect A Accel
Spectrometers Detect Assoc Equip 764:56–166
50. Dymkowski K, Parker SF, Fernandez-Alonso F, Mukhopadhyay S (2018) AbINS: the modern
software for INS interpretation. Phys B Condens Matter, In Press, pp 1–6
51. 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
52. Garza AJ, Scuseria GE (2016) Predicting Band Gaps with Hybrid Density Functionals 7:5–10
53. Cooper JK, Grant CD, Zhang JZ (2013) Experimental and TD-DFT study of optical absorption
of six explosive molecules: RDX, HMX, PETN, TNT, TATP, and HMTD. J Phys Chem A
117(29):6043–6051
54. Bredas J-L (2014) Mind the gap! Mater Horiz 1(1):17–19
55. Appalakondaiah S, Vaitheeswaran G, Lebègue S (2015) Dispersion corrected structural properties and quasiparticle band gaps of several organic energetic solids. J Phys Chem A
119(24):6574–6581
56. Appalakondaiah S, Vaitheeswaran G, Lebègue S (2014) Structural vibrational and quasiparticle
band structure of 1,1-Diamino-2,2-Dinitroethelene from Ab Initio calculations. J Chem Phys
140(1)
57. Hu A, Larade B, Abou-Rachid H, Lussier LS, Guo H (2006) A first principles density functional study of crystalline FOX-7 chemical decomposition process under external pressure.
Propellants Explos Pyrotech 31(5):355–360
58. 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):104111
4 Vibrational Up-Pumping in Some Molecular Energetic Materials
37. Akopyan ZA, Struchkov YT, Dashevskii VG (1966) Crystal And molecular structure of
hexanitrobenzene. Zh Strukt Khim 7:408
38. Cady HH, Larson AC (1965) The crystal structure of 1,3,5-Triamino-2,4,6-Trinitrobenzene.
Acta Crystallogr. 18(3):485–496
39. Reany O, Kapon M, Botoshansky M, Keinan E (2009) Rich polymorphism in TriacetoneTriperoxide. Cryst Growth Des 9(8):3661–3670
40. 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
41. Hinuma Y, Pizzi G, Kumagai Y, Oba F, Tanaka I (2017) Band structure diagram paths based
on crystallography. Comput Mater Sci 128:140–184
42. 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
43. 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
44. Heyd J, Peralta JE, Scuseria GE, Martin RL (2005) Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys
123(17):174101
45. Tran F, Blaha P, Schwarz K, Novák P (2006) Hybrid exchange-correlation energy functionals for
strongly correlated electrons: applications to transition-metal monoxides. Phys Rev B Condens
Matter Mater Phys 74(15):155108
46. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple.
Phys Rev Lett 77(18):3865–3868
47. 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
48. Pinna RS, Rudi´ c S, Parker SF, Armstrong J, Zanetti M, Škoro G, Waller SP, Zacek D, Smith
CA, Capstick MJ et al (2018) The neutron guide upgrade of the TOSCA spectrometer. Nucl
Instrum Methods Phys Res Sect A Accel Spectrometers Detect Assoc Equip 896:68–74
49. Arnold O, Bilheux JC, Borreguero JM, Buts A, Campbell SI, Chapon L, Doucet M, Draper
N, Ferraz Leal R, Gigg MA et al (2014) Mantid—data analysis and visualization package
for neutron scattering and μ SR experiments. Nucl Instrum Methods Phys Res Sect A Accel
Spectrometers Detect Assoc Equip 764:56–166
50. Dymkowski K, Parker SF, Fernandez-Alonso F, Mukhopadhyay S (2018) AbINS: the modern
software for INS interpretation. Phys B Condens Matter, In Press, pp 1–6
51. 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
52. Garza AJ, Scuseria GE (2016) Predicting Band Gaps with Hybrid Density Functionals 7:5–10
53. Cooper JK, Grant CD, Zhang JZ (2013) Experimental and TD-DFT study of optical absorption
of six explosive molecules: RDX, HMX, PETN, TNT, TATP, and HMTD. J Phys Chem A
117(29):6043–6051
54. Bredas J-L (2014) Mind the gap! Mater Horiz 1(1):17–19
55. Appalakondaiah S, Vaitheeswaran G, Lebègue S (2015) Dispersion corrected structural properties and quasiparticle band gaps of several organic energetic solids. J Phys Chem A
119(24):6574–6581
56. Appalakondaiah S, Vaitheeswaran G, Lebègue S (2014) Structural vibrational and quasiparticle
band structure of 1,1-Diamino-2,2-Dinitroethelene from Ab Initio calculations. J Chem Phys
140(1)
57. Hu A, Larade B, Abou-Rachid H, Lussier LS, Guo H (2006) A first principles density functional study of crystalline FOX-7 chemical decomposition process under external pressure.
Propellants Explos Pyrotech 31(5):355–360
58. 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):104111