Computational aspects of nitrogen-rich HEDMs

Structure and Bonding

Volumn 125, Issue , 2007, Pages 153-194

  Rice, Betsy M ^a   Byrd, Edward F C ^a   Mattson, William D ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

Author keywords

Computational chemistry; Crystal density; Energetic materials; Heats of formation; Quantum mechanics

Indexed keywords

EID: 34250372524     PISSN: 00815993     EISSN: 16168550     Source Type: Book Series    
DOI: 10.1007/430_2006_053     Document Type: Article

References (225)

1. Politzer P, Murray JS (eds) (2003) Energetic Materials: Part 1. Decomposition, Crystal and Molecular Properties (Theoretical and Computational Chemistry). Elsevier Science, Amsterdam
2. Politzer P, Murray JS (eds) (2003) Energetic Materials: Part 2. Detonation, Combustion (Theoretical and Computational Chemistry). Elsevier Science, Amsterdam
3. Drake GW, Hawkins TW, Boatz J, Hall L, Ashwani V (2005) Propellants, Explos, Pyrotech 30:156
4. Karaghiosoff K, Klapötke TM, Mayer P, Piotrowski H, Polborn K, Willer RL, Weigand JJ (2006) J Org Chem 71:1295
5. Klapötke TM, Mayer P, Schulz A, Weigand JJ (2004) Propellants, Explos, Pyrotech 29:325
6. Hammerl A, Klapötke TM, Mayer P, Weigand JJ, Holl G (2005) Propellants, Explos, Pyrotech 30:17
7. Klapötke TM, Karaghiosoff K, Mayer P, Penger A, Welch JM (2006) Propellants, Explos, Pyrotech 31:188
8. Klapötke TM, Mayer P, Schulz A, Weigand JJ (2005) J Am Chem Soc 127:2032
9. Hammerl A, Klapötke TM, Nöth H, Warchhold M (2001) Inorg Chem 40:3570
10. Gálvez-Ruiz JC, Holl G, Karaghiosoff K, Klapötke TM, Löhnwitz K, Mayer P, Nöth H, Polborn K, Rohbogner CJ, Suter M, Weigand JJ (2005) Inorg Chem 44:4237
11. Geith J, Klapötke TM, Weigand J, Holl G (2004) Propellants, Explos, Pyrotech 29:3
12. Hammerl A, Klapötke TM, Nöth H, Warchhold M, Holl G (2003) Propellants, Explos, Pyrotech 28:165
13. Hammerl A, Klapötke TM (2002) Inorg Chem 41:906
14. Alavi S, Thompson DL (2005) J Phys Chem B 109:18127
15. Cadena C, Maginn EJ (2006) J Phys Chem B 110:18026
16. Strachan A, van Duin ACT, Chakraborty D, Dasgupta S, Goddard III WA (2003) Phys Rev Lett 91:098301
17. Boyd S, Gravelle M, Politzer P (2006) J Chem Phys 124:104508
18. Smith GD, Bharadwaj RK (1999) J Phys Chem B 103:3570
19. Sorescu DC, Rice BM, Thompson DL (1997) J Phys Chem B 101:798
20. Todeschini R, Consonni V (2000) Handbook of Molecular Descriptors. In: Manhole R, Kubinyi H, Timmerman H (eds) Series of Methods and Principles of Medicinal Chemistry, Vol. 11. Wiley, New York, p 667
21. Karelson M, Lobanov V, Katritzky AR (1996) Chem Rev 96:1027
22. Bartlett RJ (2003) Electron Correlation from Molecules to Materials. In: Gonis T, Kioussis N, Ciftan M (eds) Electron Correlations and Materials Properties 2. Kluwer Academic/Plenum Publishers, New York, p 219
23. Helgaker T, Jorgensen P, Olsen J (2000) Molecular Electronic-Structure Theory. Wiley, Berlin
24. Frenkel D, Smit B (2002) Understanding Molecular Simulation: From Algorithms to Applications. Eisevier (USA), San Diego
25. Perkins R, Fang H, Tong W, Welsh WJ (2003) Environ Toxicol Chem 22:1666
26. Roy K (2004) Mol Diversity 8:321
27. Hafner J, Wolverton C, Céder G (2006) MRS Res Bull 31:659
28. Martin RM (2004) Electronic Structure: Basic Theory and Practical Methods. Cambridge University Press, Cambridge
29. Gavezzotti A (2002) Cryst Eng Comm 4:343
30. Dunitz JD, Scheraga HA (2004) Proc Natl Acad Sci USA 101:14309
31. Rice BM (2003) Applications of theoretical chemistry in assessing energetic materials for performance or sensitivity. In: Thompson DL, Brill TB, Shaw RW (eds) Overviews of Recent Research in Energetic Materials. World Scientific, Singapore, London, Hong Kong, New Jersey
32. Day GM, Motherwell WDS, Ammon HL, Boerrigter SXM, Della Valle RG, Venuti E, Dzyabchenko A, Dunitz JD, Scheweizer B, van Eijck BP, Erk P, Facelli JC, Bazterra VE, Ferraro MB, Hoffman DWM, Leusen FJJ, Liang C, Pantelides CC, Karamertzanis L, Price SL, Lewis TC, Nowell H, Torrisi A, Scheraga HA, Arnautova YA, Schmidt MU, aVerwer P (2005) Acta Crystallogr, Sect B: Struct Sci 61:511
33. Holden JR, Du Z, Ammon HL (1993) J Comput Chem 14:422
34. Rice BM, Sorescu DC (2006) J Phys Chem B 108:17730
35. Klapötke TM, University of Munich, private communication
36. Ammon HL, Maryland U, private communication
37. Karelson M, Perkson A (1999) Comput Chem (Oxford) 23:49
38. Dunitz JD, Filippini G, Gavezotti A (2000) Tetrahedron 56:6595
39. Bouhmaida N, Ghermani NE (2005) J Chem Phys 122:114101
40. Pan J-F, Lee Y-W (2004) Phys Chem Chem Phys 6:471
41. Hofmann DWM (2002) Acta Crystallogr, Sect B: Struct Sci 57:489
42. Cho SG, Goh EM, Kim JK (2001) Bull Korean Chem Soc 22:775
43. Immirzi A, Perini B (1977) Acta Crystal A 33:216
44. Murray JS, Brinck T, Politzer P (1996) Chem Phys 204:289
45. Jalbout AF, Zouh ZY, Li X, Solimannedjad M, Ma Y (2003) J Mol Struct (THEOCHEM) 15:664-665
46. Allen FH (2002) Acta Crystallogr, Sect B: Struct Sci 58:380
47. Ammon HL, Mitchell S (1998) Propellants, Explos, Pyrotech 23:260
48. Ammon HL (2001) Struct Chem 12:205
49. Politzer P, Murray JS, Brinck T, Lane P (1994) Immunoanalysis of Agrochemicals. In: Nelson JO, Karu AE, Wong RB (eds) ACS Symposium Series 586. American Chemical Society, Washington DG, p 109
50. Murray JS, Politzer P (1994) Quantitative Treatment of Solute/Solvent Interactions. In: Politzer P, Murray JS (eds) Theoretical and Computational Chemistry. Elsevier Scientific, Amsterdam, p 243
51. Murray JS, Brinck T, Lane P, Paulsen K, Politzer P (1994) J Mol Struct (THEOCHEM) 307:55
52. Bacpder RWF, Carroll MT, Cheeseman JR, Change C (1987) J Am Chem Soc 109:7968
53. Beaucamp S, Marchet N, Mathieu D, Agafonov V (2003) Acta Crystallogr, Sect B: Struct Sci 59:498
54. Trohalaki S, Pachter R, Drake GW, Hawkins T (2005) Energy Fuel 19:279
55. van Eijck BP, Kroon J (2000) Acta Crystallogr, Sect B: Struct Sci 56:535, (erratum 56:745)
56. Schmidt MW, Gordon MS, Boatz JA (2005) J Phys Chem A 109:7285
57. Zorn DD, Boatz JA, Gordon MS (2006) J Phys Chem B 110:11110
58. Jenkins HDB, Roobottom HK, Passmore J, Glasser L (1999) Inorg Chem 38:3609
59. Wu X, Vargas MC, Nayak S, Lotrich V, Scoles G (2001) J Chem Phys 115:8748
60. Reimers JR, Cai Z-L, Bilk A, Hush NS (2003) Ann NY Acad Sci 1006:235
61. Sukhachev DV, Pivina TS, Volk FS (1994) Propellants, Explos, Pyrotech 19:159
62. Muthurajan H, Sivabalan R, Talawar MB, Anniyappan M, Venugopalan S (2006) J Hazard Mater 133:30
63. Keshavarz MH (2005) Thermochim Acta 428:95
64. Keshavarz MH (2005) J Hazard Mater 119:25
65. Atkins PW (1982) Physical Chemistry. Oxford University Press, Oxford
66. Politzer P, Lane P, Concha MC (2003) Computational Approaches to Heats of Formation In: Politzer PA, Murray JS (eds) Energetic Materials: Part 1. Decomposition, Crystal and Molecular Properties (Theoretical and Computational Chemistry). Elsevier Science, Amsterdam, p 247
67. Byrd EFC, Rice BM (2006) J Phys Chem A 110:1005
68. Rice BM, Pai SV, Hare J (1999) Combust Flame 118:445
69. Habibollahzadeh D, Grice ME, Concha MC, Murray JS, Politzer P (1995) J Comput Chem 16:654
70. Politzer P, Lane P, Concha MC (2004) Struct Chem 15:469
71. Mathieu D, Simonetti P (2002) Thermochim Acta 384:369
72. Raghavachari K, Curtiss LA (2005) G2, G3 and Associated Quantum Chemical Models for Accurate Theoretical Thermochemistry. In: Dykstra CE (ed) Theory and Applications of Computational Chemistry: The First Forty Years. Elsevier BV, Amstersdam, p 785
73. Kim CK, Lee KA, Hyun KH, Park HJ, Kwack IY, Kirn CK, Lee HW, Lee B-S (2004) J Comput Chem 25:2073
74. Politzer P, Murray JS, Grice ME, Desalvo M, Miller E (1997) Mol Phys 91:923
75. Mathieu D, Bougrat P (1999) Chem Phys Lett 303:601
76. Politzer P, Ma Y, Lane P, Concha MC (2005) Int J Quantum Chem 105:341
77. Curtiss LA, Raghavachari K (2002) Theor Chem Acc 108:61
78. Curtiss LA, Redfern PC, Raghavachari K, Rassolov V, Pople JA (1999) J Chem Phys 110:4703
79. Baboul AG, Curtiss LA, Redfern PC, Raghavachari K (1999) J Chem Phys 110:7650
80. Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA (1998) J Chem Phys 109:7764
81. Beaucamp S, Bernand-Mantel A, Mathieu D, Agafonov V (2004) Mol Phys 102:253
82. Rousseau E, Mathieu D (2000) J Comp Chem 21:367
83. Hehre WJ, Ditchfield R, Radom L, Pople JA (1970) J Am Chem Soc 92:4796
84. Raghavachari K, Stefanov BB, Curtiss LA (1979) J Chem Phys 106:6764
85. Audoux J, Beaucamp S, Mathieu D, Poullain D, Agafonov V, Allouchi H (2004) Proceedings of the 35th International Annual Conference of ICT, p 33/1
86. Beaucamp S, Mathieu D, Agafonov V (2005) J Phys Chem B 109:16469
87. Kapustinskii AF (1956) Q Rev, Chem Soc 10:283
88. Liu D, Zhang S, Wu Z (2003) Inorg Chem 42:2465
89. Classer L (1995) Inorg Chem 34:4935
90. Politzer P, Murray JS (1998) J Phys Chem A 102:1018
91. Jenkins HDB, Tudela D, Aglasser L (2002) Inorg Chem 41:2364
92. Jenkins HDB (1998) In: Lide DR (ed) Handbook of Chemistry and Physics, 79th ed. CRC Press, Boca Raton, p 1222
93. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) J Chem Phys 94:7221
94. Mathur KC, Chauhan UK, Shrivastava R, Khadikar PV (2001) Orient J Chem 17:253
95. Rendic S, Jurisic B, Medic-Saric MM (1995) Biological and environmental properties of nitro-, nitramine- and nitrate compounds: Explosives and drugs application of QSPR and QSAR studies in environmental toxicology assessment. In: Richardson M (ed) Environmental Toxicology Assessment. Taylor & Francis, London, p 303
96. Nikolic S, Medic-Saric M, Rendic S, Trinajstic N (1994) Drug Metabol Rev 26:717
97. Karmarkar S, Saxena A, Verma RG, Ramendra G, Karmarkar S, Mathur K, Mathur S, Singh S, Khadikar P (2000) Pollution Res 19:337
98. Khadikar PV, Lukovits I, Agrawal VK, Shrivastava S, Jaiswal M, Gutman I, Karmarkar S, Shrivastava A (2003) Indian J Chem, Sect A: Inorg, Bio-inorg, Phys, Theor 42:1436
99. Mathur KC, Khadikar PV, Chauhan UK, Shrivastava R (2001) Res J Chem Environ 5:68
100. Genas N, Nemeikaite-Ceniene A, Sergediene E, Nivinskas H, Anusevicius Z, Sarlauskas J (2001) Biochim Biophys Acta, Gen Subj 1528:31
101. Purohit V, Basu AK (2000) Chem Res Toxicol 13:673
102. Rice BM, Hare JJ (2002) J Phys Chem A 106:1770
103. Kamlet MJ (1976) Proceedings 6th Syposium (International) on Detonation, San Diego, California, p 312
104. Kamlet MJ, Adolph HG (1979) Propellants Explos 4:30
105. Delpuech A, Cherville J (1978) Propellants Explos 3:169
106. Delpuech A, Cherville J (1979) Propellants Explos 4:121
107. Delpuech A, Cherville J (1979) Propellants Explos 4:61
108. Adolph HG, Holden JR, Cichra DA (1981) Naval Surface Weapons Center Technical Report NSWC TR 80-495
109. Fukuyama I, Ogawa T, Miyaké A (1986) Propellants, Explos, Pyrotech 11:140
110. Mullay J (1987) Propellants, Explos, Pyrotech 12:60
111. Mullay J (1987) Propellants, Explos, Pyrotech 12:121
112. Jain SR (1987) Propellants, Explos, Pyrotech 12:188
113. Fried LE, Ruggiero AJ (1994) J Phys Chem 98:9786
114. McNesby KL, Coffey CS (1997) J Phys Chem B 101:3097
115. Wu CJ, Fried LE (2000) Proceedings 6th Syposium (International) on Detonation, Snowmass, Colorado, p 490
116. Vaullerin M, Espagnacq A, Morin-Allory L (1998) Propellants, Explos, Pyrotech 23:237
117. Xiao H-M, Fan J-F, Gu Z-M, Dong H-S (1998) Chem Phys 226:15
118. Fan J, Gu Z, Xiao H, Dong H (1998) J Phys Org Chem 11:177
119. Fan J, Xiao H (1996) J Mol Struct (THEOCHEM) 365:225
120. Zhao XC, Heming X, Shulin Y (1999) Chem Phys 250:243
121. Belik AV, Potemkin VA, Sluka SN (1999) Combust Explos Shock Waves 35:562
122. Zeman S (2000) Propellants Explos Pyrotech 25:66
123. Owens FJ, Jayasuriya K, Abrahmsen L, Politzer P (1985) Chem Phys Lett 116:434
124. Murray JS, Lane P, Politzer P, Bolduc PR (1990) Chem Phys Lett 168:135
125. Politzer P, Murray JS, Lane P, Sjoberg P, Adolph HG (1991) Chem Phys Lett 181:78
126. Murray JS, Lane P, Politzer P (1995) Mol Phys 85:1
127. Murray JS, Lane P, Politzer P (1998) Mol Phys 93:187
128. Politzer P, Alper HE (1999) Comput Chem (Singapore) 4:271
129. Owens FJ (1996) J Mol Struct (THEOCHEM) 370:11
130. Politzer P, Murray JS (1996) J Mol Struct 376:419
131. Politzer P, Murray JS (1995) Mol Phys 86:251
132. Politzer P, Murray JS (1996) In: Marinkas PL (ed) Organic Energetic Compounds. Nova Science Publishers, Inc, New York
133. Sundararajan R, Jain SR (1983) Ind J Technol 21:474
134. Afanas'ev GT, Pivina TS, Sukhachev DV (1993) Propellants Explos Pyrotech 18:309
135. Nefati H, Diawara B, Legendre JJ (1993) SAR QSAR Environ Res 1:131
136. Litvinov BV, Solkan VN, Fainzilberg AA, Garmasheva NV, Loboyko BG (1995) Dokl Akad Nauk 341:487
137. Lin Q, Xia X, Yang G, Zhang G, Liao H (1999) Gaoya Wuli Xuebao 3:64
138. McCormack J, Norton ES, Scullion HJ (1969) Explosivstoffe 17:225
139. Zanirato P (2006) Chim Ind (Milan, Italy) 88:130
140. Badders NR, Wei C, Aldeeb AA, Rogers WJ, Mannan MS (2006) J Energ Mater 24:17
141. Shu Y, Zhang C, Wang X, Zhao X (2005) Theoretical studies on the properties of some energetic materials. In: Vagenknecht J (ed) New Trends in Research of Energetic Materials, Proceedings of the Seminar, 8th, Pardubice, Czech Republic, Apr 19-21, 2005. University of Pardubice, Pardubice, p 779
142. Zhang C, Shu Y, Huang Y, Wang X (2005) J Energ Mater 23:107
143. Zhang C, Shu Y, Huang Y, Zhao X, Dong H (2005) J Phys Chem B 109:8978
144. Koch E-C (2005) Propellants, Explos, Pyrotech 30:5
145. Zeman S (2003) Propellants, Explos, Pyrotech 28:308
146. Zeman S, Krupka M (2003) Propellants, Explos, Pyrotech 28:301
147. Zeman S, Friedl Z, Huczala R (2002) Study of the impact reactivity of polynitro compounds part III. Relationship between electronic charges at nitrogen atoms of primarily split off nitro groups and impact sensitivity of some polynitro arenes. In: Vagenknecht J (ed) New Trends in Research of Energetic Materials, Proceedings of the Seminar, 5th, Pardubice, Czech Republic, Apr. 24-25, 2002. University of Pardubice, Pardubice, p 426
148. Zeman S, Krupka M (2002) Study of the impact reactivity of polynitro compounds part II. Impact sensitivity as a function of the intermolecular interactions. In: Vagenknecht J (ed) New Trends in Research of Energetic Materials, Proceedings of the Seminar, 5th, Pardubice, Czech Republic, Apr 24-25, 2002. University of Pardubice, Pardubice, p 415
149. Koshi M, Widijaja J, Kuroki Y (2001) Kayaku Gakkaishi 62:283
150. Lee HW, Chung K-H, Cho SG, Lee B-S, Kim CY (2006) International Annual Conference of ICT (2006), 37th (Energetic Materials), p 177/1
151. Zhang C (2006) Chem Phys 324:547
152. Zhao Q, Zhang S, Li QS (2005) Chem Phys Lett 407:105
153. Pacheco-Londono LC, De la Torre-Quintana LF, Primera-Pedrozo OM, Herrera GM, Ballesteros LM, Hernandez-Rivera SP (2004) Proceedings of SPIE-The International Society for Optical Engineering 5403:269
154. Saraf SR, Rogers WJ, Mannan MS (2003) J Hazard Mater 98:15
155. Keshavarz MH, Jaafari M (2006) Propellants, Explos, Pyrotech 31:216
156. Keshavarz MH, Pouretedal HR (2005) J Hazard Mater 124:27
157. Brill TB, James KJ (1993) J Phys Chem 97:8752
158. Brill TB (2005) Connecting molecular properties to decomposition, combustion, and explosion trends. In: Thompson DL, Brill TB, Shaw RW (eds) Overviews of Recent Research in Energetic Materials. World Scientific, Singapore, London, Hong Kong, New Jersey, p 1
159. Politzer P, Murray JS (2003) Sensitivity Correlations. In: Politzer PA, Murray JS (eds) Energetic Materials, Part 2: Detonation, Combustion, Theoretical and Computational Chemistry. Elsevier Science, Amsterdam, p 5
160. Singh RP, Verma RD, Meshri DT, Shreeve JM (2006) Angew Chem Int Ed 45:3584
161. Kwon O, McKee ML (2003) Polynitrogens as Promising High-Energy Density Materials: Computational Design. In: Politzer PA, Murray JS (eds) Energetic Materials: Part 1. Decomposition, Crystal and Molecular Properties (Theoretical and Computational Chemistry). Elsevier Science, Amsterdam, p 405
162. Nguyen MT (2003) Coord Chem Rev 244:93
163. Bartlett RJ, Fau S, Tobita M, Wilson K, Perera A (to be published)
164. Li PC, Guan J, Li S, Qian SL, Wen GX (2003) Phys Chem Chem Phys 5:1116
165. Cheng L, Li Q Xu W, Zhan S (2003) J Molec Model 9:99
166. Liu YD, Yiu PG, Guan J, Li QS (2002) J Mol Struct (THEOCHEM) 588:37
167. Zhou H, Wong N-B, Zhou G, Tian A (2006) J Phys Chem A 110:7441
168. Zhou H, Wong N-B, Zhou G, Tian A (2006) J Phys Chem A 110:3845
169. Zhou G, Pu X-M, Wong N-B, Tian A, Zhou H (2006) J Phys Chem A 110:4107
170. Wang LJ, Zgierski MZ (2003) Chem Phys Lett 376:698
171. Strout DL (2005) J Phys Chem A 109:1478
172. Bruney LY, Bledson TM, Strout DL (2003) Inorg Chem 42:8117
173. Strout DL (2004) J Phys Chem A 108:10911
174. Sturdivant SE, Nelson FA, Strout DL (2004) J Phys Chem A 108:7087
175. Strout DL (2004) J Phys Chem A 108:2555
176. Strout DL (2006) J Phys Chem A 110:7228
177. Wang JL, Lushington GH, Mezey PG (2006) J Chem Inf Model 46:1965
178. Wang L, Mezey PG (2005) J Phys Chem A 109:3241
179. Zhao JF, Li QS (2003) Chem Phys Lett 368:12
180. Wang LJ, Mezey PG, Zgierski MZ (2004) Chem Phys Lett 391:338
181. Li QS, Zhao JF (2002) J Phys Chem A 106:5367
182. Wang LJ, Warburton P, Mezey PJ (2002) J Phys Chem A 106:2748
183. Dixon DA, Feller D, Christe KO, Wilson WW, Vij A, Vij V, Jenkins HDB, Olson RM, Gordon MS (2004) J Am Chem Soc 126:834
184. Wilson KJ, Perera SA, Bartlett RJ, Watts JD (2001) J Phys Chem A 105:7693
185. Cottrell R, Jones J, Gilchrist A, Shields D, Strout DL (2006) J Phys Chem A 110:9011
186. Strout DL (2006) J Phys Chem A 110:4089
187. Colvin KD, Cottrell R, Strout DL (2006) J Chem Theory Comput 2:25
188. Colvin KD, Strout DL (2005) J Phys Chem A 109:8011
189. Strout DL (2005) J Chem Theory Comput 1:561
190. Bruney LY, Strout DL (2003) J Phys Chem A 107:5840
191. Strout DL (2003) J Phys Chem A 107:1647
192. Wang X, Tian A-M, Wong NB, Law C-K, Li W-K (2001) Chem Phys Lett 338:367
193. Reichlin R, Schiferl D, Martin S, Vanderborgh C, Mills RL (1985) Phys Rev Lett 55:1464
194. Mills RL, Olinger B, Cromer DT (1986) J Chem Phys 84:2837
195. Schuch AF, Mills RL (1970) J Chem Phys 52:6000
196. Bini R, Ulivi L, Kreutz J, Jodl HJ (2000) J Chem Phys 112:8522
197. Olijnyk H, Jephcoat AP (1999) Phys Rev Lett 83:332
198. Olijnyk H (1990) J Chem Phys 93:8968
199. Goncharov AF, Gregoryanz EA, Mao HK, Liu Z, Hemley RJ (2000) Phys Rev Lett 85:1262
200. Eremets MI, Hemley RJ, Mao HK, Gregoryanz E (2001) Nature 411:170
201. Gregoryanz E, Goncharov AF, Hemley RJ, Mao H (2001) Phys Rev B 64:52103
202. Gregoryanz E, Goncharov AF, Hemley RJ, Mao H, Somayazulu M, Shen G (2002) Phys Rev B 66:224108
203. Eremets MI, Gavriliuk AG, Trojan IA, Dzivenko DA, Boehler R (2004) Nat Mater 3:558
204. LeSar R (1984) J Chem Phys 81:5104
205. Mitas L, Martin RM (1994) Phys Rev Lett 72:2438
206. Lewis SP, Cohen ML (1992) Phys Rev B 46:11117
207. Mailhiot C, Yang LH, McMahan AK (1992) Phys Rev B 46:14419
208. McMahan AK, LeSar R (1985) Phys Rev Lett 54:1929
209. Martin RM, Needs RJ (1986) Phys Rev B 34:5082
210. Mattson WD, Sanchez-Portal D, Chiesa S, Martin RM (2004) Phys Rev Lett 93: 125501
211. Barbee III TW (1994) In: Schmidt SC et al. (ed) In High-Pressure Science and Technology - 1993, AIP Conf Proc No 309. AIP, New York, p 163
212. Yu HL, Yang GW, Yan XH, XiaoY, Mao YL, Yang YR, Cheng NX (2006) Phys Rev B 73:012101
213. Alemany MMG, Martins JL (2003) Phys Rev B 68:024110
214. Mattson WD (2003) The Complex Behavior of Nitrogen Under Pressure: Ab Initio Simulation of the Properties of Structure and Shock Waves, Thesis, Univ Illinois at Urbana-Champaign, Urbana-Champaign
215. Kittel C (1996) Introduction to Solid State Physics. Wiley, New York
216. Kometani S, Eremets M, Shimizu K, Kobayashi M, Amaya K (1997) J Phys Soc Jpn 66:2564
217. Struzhkin W, Hemley RJ, Mao HK, Timofeev YA (1997) Nature 390:382
218. Gregoryanz E, Struzhkin W, Hemley RJ, Eremets MI, Mao H-K, Timofeev YA (2002) Phys Rev B 65:064504
219. Zakharov O, Cohen ML (1995) Phys Rev B 52:12 572
220. Vogler A, Wright RE, Kunkely H (1980) Angew Chem Int Ed 19:717
221. Ciezak JA (2006) US Army Research Laboratory, private communication 222. Hemley RJ (2002) The Carnegie Institution Geophysical Laboratory, private communication
222. Huynh MHV, Hiskey MA, Chavez DE, Naud DL, Gilardi RD (2005) J Am Chem Soc 127:12537
223. Hammerl A, Holl G, Klapötke TM, Mayer P, Noth H, Piotrowski H, Warchhold M (2002) Eur J Inorg Chem 4:834
224. Hang M, Huynh V, Hiskey MA, Archuleta JG, Roemer EL, Gilardi R (2004) Angew Chem Int Ed 43:5658
225. Patra S, Sarkar B, Ghumaan S, Fiedler J, Kaim W, Lahiri GK (2004) Inorg Chem 43:6108