SCOPUS 정보 검색 플랫폼 - 논문 보기

메뉴 건너뛰기

Structural Chemistry

Volumn 25, Issue 2, 2014, Pages 451-461

Periodic DFT study of structural, electronic, absorption, and thermodynamic properties of crystalline α-RDX under hydrostatic compression

(3) Wu, Qiong a Zhu, Weihua a Xiao, Heming a

a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY (China)

Author keywords

Absorption spectra; Density functional theory; Hydrostatic pressure; Structures; Thermodynamic properties; RDX

Indexed keywords

EID: 84897114460 PISSN: 10400400 EISSN: None Source Type: Journal
DOI: 10.1007/s11224-013-0306-1 Document Type: Article

Times cited : (11)

References (50)

1
- 0004232563
- Wiley New York
- Copper PW, Kurowski SR (1996) Introduction to the technology of explosives. Wiley, New York
- (1996) Introduction to the Technology of Explosives
- Copper, P.W.¹ Kurowski, S.R.²

2
- 84897113916
- Royal Society of Chemistry Cambridge
- Akhaven J (1998) The chemsitry of explosives. Royal Society of Chemistry, Cambridge
- (1998) The Chemsitry of Explosives
- Akhaven, J.¹

3
- 77955622188
- 1:CAS:528:DC%2BC3cXptFOmtLw%3D 10.1021/jp105226s
- Dreger ZA, Gupta YM (2010) J Phys Chem A 114:8099-8105
- (2010) J Phys Chem A , vol.114 , pp. 8099-8105
- Dreger, Z.A.¹ Gupta, Y.M.²

4
- 34247866276
- 1:CAS:528:DC%2BD2sXjt1ylsb8%3D 10.1021/jp0681092
- Dreger ZA, Gupta YM (2007) J Phys Chem B 111:3893-3903
- (2007) J Phys Chem B , vol.111 , pp. 3893-3903
- Dreger, Z.A.¹ Gupta, Y.M.²

5
- 57449102082
- 1:CAS:528:DC%2BD1cXhtlWisLnL 10.1021/jp807285u
- Miao MS, Dreger ZA, Winey JM, Gupta YM (2008) J Phys Chem A 112:12228-12234
- (2008) J Phys Chem A , vol.112 , pp. 12228-12234
- Miao, M.S.¹ Dreger, Z.A.² Winey, J.M.³ Gupta, Y.M.⁴

6
- 79954564974
- 1:CAS:528:DC%2BC3MXjvVaqur4%3D 10.1021/jp112042a
- Munday LB, Chung PW, Rice BM, Solares SD (2011) J Phys Chem B 115:4378-4386
- (2011) J Phys Chem B , vol.115 , pp. 4378-4386
- Munday, L.B.¹ Chung, P.W.² Rice, B.M.³ Solares, S.D.⁴

7
- 33847161312
- 1:CAS:528:DC%2BD28XhtlWjtrfK 10.1021/jp063150q
- Ciezak JF, Jenkins TA, Liu ZX, Hemley RJ (2007) J Phys Chem A 111:59-63
- (2007) J Phys Chem A , vol.111 , pp. 59-63
- Ciezak, J.F.¹ Jenkins, T.A.² Liu, Z.X.³ Hemley, R.J.⁴

8
- 36148991832
- 1:CAS:528:DC%2BD2sXjtVWktQ%3D%3D 10.1021/ct600202e
- Swadley MJ, Li TL (2007) J Chem Theory Comput 3:505-513
- (2007) J Chem Theory Comput , vol.3 , pp. 505-513
- Swadley, M.J.¹ Li, T.L.²

9
- 0001433575
- 1:CAS:528:DyaK1MXlvFKiurc%3D 10.1021/jp990326y
- Kuklja MM, Kunz AB (1999) J Phys Chem B 103:8427-8431
- (1999) J Phys Chem B , vol.103 , pp. 8427-8431
- Kuklja, M.M.¹ Kunz, A.B.²

10
- 0000610725
- 1:CAS:528:DC%2BD3cXht1aisb0%3D 10.1021/jp9936953
- Chakraborty D, Muller RP, Dasgupta S, Goddard WA (2000) J Phys Chem A 104:2261-2272
- (2000) J Phys Chem A , vol.104 , pp. 2261-2272
- Chakraborty, D.¹ Muller, R.P.² Dasgupta, S.³ Goddard, W.A.⁴

11
- 0031274946
- 1:CAS:528:DyaK2sXmvVejsb4%3D 10.1021/jp972062q
- Rice BM, Chabalowski CF (1997) J Phys Chem A 101:8720-8726
- (1997) J Phys Chem A , vol.101 , pp. 8720-8726
- Rice, B.M.¹ Chabalowski, C.F.²

12
- 0030762779
- 1:CAS:528:DyaK2sXktlGrs7c%3D 10.1021/ja970392i
- Harris NJ, Lammertsma K (1997) J Am Chem Soc 119:6583-6586
- (1997) J Am Chem Soc , vol.119 , pp. 6583-6586
- Harris, N.J.¹ Lammertsma, K.²

13
- 0031274945
- 1:CAS:528:DyaK2sXmvVejsLs%3D 10.1021/jp970678+
- Wu CJ, Fried LE (1997) J Phys Chem A 101:8675-8679
- (1997) J Phys Chem A , vol.101 , pp. 8675-8679
- Wu, C.J.¹ Fried, L.E.²

14
- 84865700849
- 1:CAS:528:DC%2BC38XhtFKmu7jI 10.1021/jp306589h
- Dreger ZA, Gupta YM (2012) J Phys Chem A 116:8713-8717
- (2012) J Phys Chem A , vol.116 , pp. 8713-8717
- Dreger, Z.A.¹ Gupta, Y.M.²

15
- 33646392996
- 1:CAS:528:DC%2BD28XislOns7Y%3D 10.1021/jp057098u
- Ciezak JA, Trevino SF (2006) J Phys Chem A 110:5149-5155
- (2006) J Phys Chem A , vol.110 , pp. 5149-5155
- Ciezak, J.A.¹ Trevino, S.F.²

16
- 0000678384
- 1:CAS:528:DyaK1MXksVCrtLo%3D 10.1021/jp991202o
- Sorescu DC, Rice BM, Thompson DL (1999) J Phys Chem B 103:6783-6790
- (1999) J Phys Chem B , vol.103 , pp. 6783-6790
- Sorescu, D.C.¹ Rice, B.M.² Thompson, D.L.³

17
- 34948852427
- 1:CAS:528:DC%2BD2sXpsVeks7w%3D 10.1021/jp079502q
- Patterson JE, Dreger ZA, Gupta YM (2007) J Phys Chem B 111:10897-10904
- (2007) J Phys Chem B , vol.111 , pp. 10897-10904
- Patterson, J.E.¹ Dreger, Z.A.² Gupta, Y.M.³

18
- 77955206423
- 10.1080/08957959008201441
- Baer BJ, Oxley J, Nicol M (1990) High Press Res 2:99-108
- (1990) High Press Res , vol.2 , pp. 99-108
- Baer, B.J.¹ Oxley, J.² Nicol, M.³

19
- 34249062443
- 1:CAS:528:DC%2BD2sXnvVelsw%3D%3D 10.1021/jp0617930
- Byrd EFC, Rice BM (2007) J Phys Chem C 111:2787-2796
- (2007) J Phys Chem C , vol.111 , pp. 2787-2796
- Byrd, E.F.C.¹ Rice, B.M.²

20
- 70350103543
- 1:CAS:528:DC%2BD1MXht1WhsrbM 10.1007/s00214-009-0596-y
- Zhu WH, Zhang XW, Wei T, Xiao HM (2009) Theor Chem Acc 124:179-186
- (2009) Theor Chem Acc , vol.124 , pp. 179-186
- Zhu, W.H.¹ Zhang, X.W.² Wei, T.³ Xiao, H.M.⁴

21
- 57349181402
- 1:CAS:528:DC%2BD1cXhsVOisb7J 10.1039/b810525a
- Zhu WH, Zhang XW, Zhu W, Xiao HM (2008) Phys Chem Chem Phys 10:7318-7323
- (2008) Phys Chem Chem Phys , vol.10 , pp. 7318-7323
- Zhu, W.H.¹ Zhang, X.W.² Zhu, W.³ Xiao, H.M.⁴

22
- 33646018013
- 1:CAS:528:DC%2BD28Xjs1WrsLw%3D 10.1016/j.cplett.2006.02.017
- Zhu WH, Xiao JJ, Xiao HM (2006) Chem Phys Lett 422:117-121
- (2006) Chem Phys Lett , vol.422 , pp. 117-121
- Zhu, W.H.¹ Xiao, J.J.² Xiao, H.M.³

23
- 33749612875
- 1:CAS:528:DC%2BD28XovVagsro%3D 10.1021/jp0643810
- Zhu WH, Xiao HM (2006) J Phys Chem B 110:18196-18203
- (2006) J Phys Chem B , vol.110 , pp. 18196-18203
- Zhu, W.H.¹ Xiao, H.M.²

24
- 37649018799
- 1:CAS:528:DC%2BD1cXmtV2ksQ%3D%3D 10.1002/jcc.20682
- Zhu WH, Xiao HM (2008) J Comput Chem 29:176-184
- (2008) J Comput Chem , vol.29 , pp. 176-184
- Zhu, W.H.¹ Xiao, H.M.²

25
- 77952290432
- 1:CAS:528:DC%2BC3cXls1Cqtro%3D 10.1007/s11224-010-9596-8
- Zhu WH, Xiao HM (2010) Struct Chem 21:657-665
- (2010) Struct Chem , vol.21 , pp. 657-665
- Zhu, W.H.¹ Xiao, H.M.²

26
- 0037171005
- 1:CAS:528:DC%2BD38XivFGrs7c%3D 10.1088/0953-8984/14/11/301
- Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) J Phys Condens Matter 14:2717-2744
- (2002) J Phys Condens Matter , vol.14 , pp. 2717-2744
- Segall, M.D.¹ Lindan, P.J.D.² Probert, M.J.³ Pickard, C.J.⁴ Hasnip, P.J.⁵ Clark, S.J.⁶ Payne, M.C.⁷

27
- 20544463457
- 10.1103/PhysRevB.41.7892
- Vanderbilt D (1990) Phys Rev B 41:7892-7895
- (1990) Phys Rev B , vol.41 , pp. 7892-7895
- Vanderbilt, D.¹

28
- 2442537377
- 1:CAS:528:DyaK28Xms1Whu7Y%3D 10.1103/PhysRevB.54.11169
- Kresse G, Furthmüller J (1996) Phys Rev B 54:11169-11186
- (1996) Phys Rev B , vol.54 , pp. 11169-11186
- Kresse, G.¹ Furthmüller, J.²

29
- 0003768769
- Wiley New York
- Fletcher R (1980) Practical methods of optimization vol 1. Wiley, New York
- (1980) Practical Methods of Optimization Vol 1
- Fletcher, R.¹

30
- 33744691386
- 1:CAS:528:DyaL3cXltlyhtrY%3D 10.1103/PhysRevLett.45.566
- Ceperley DM, Alder BJ (1980) Phys Rev Lett 45:566-569
- (1980) Phys Rev Lett , vol.45 , pp. 566-569
- Ceperley, D.M.¹ Alder, B.J.²

31
- 26144450583
- 1:CAS:528:DyaL3MXktFejurk%3D 10.1103/PhysRevB.23.5048
- Perdew JP, Zunger A (1981) Phys Rev B 23:5048-5079
- (1981) Phys Rev B , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

32
- 0000214837
- 1:CAS:528:DyaE38XltF2gt7Y%3D 10.1107/S0567740872007046
- Choi CS (1972) Acta Cryst Sect B 28:2857-2862
- (1972) Acta Cryst Sect B , vol.28 , pp. 2857-2862
- Choi, C.S.¹

33
- 67651229228
- 1:CAS:528:DC%2BD1MXotV2nsbk%3D 10.1021/jp903982w
- Zhu WH, Xiao HM (2009) J Phys Chem B 113:10315-10321
- (2009) J Phys Chem B , vol.113 , pp. 10315-10321
- Zhu, W.H.¹ Xiao, H.M.²

34
- 53349166825
- 1:CAS:528:DC%2BD1cXksVSgs7o%3D 10.1021/jp800693e
- Zhu WH, Wei T, Zhu W, Xiao HM (2008) J Phys Chem A 112:4688-4693
- (2008) J Phys Chem A , vol.112 , pp. 4688-4693
- Zhu, W.H.¹ Wei, T.² Zhu, W.³ Xiao, H.M.⁴

35
- 4243943295
- 1:CAS:528:DyaK28XmsVCgsbs%3D 10.1103/PhysRevLett.77.3865
- Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865-6868
- (1996) Phys Rev Lett , vol.77 , pp. 3865-6868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

36
- 23244460838
- 1:CAS:528:DyaK38XlvFyks7c%3D 10.1103/PhysRevB.46.6671
- Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Phys Rev B 46:6671-6687
- (1992) Phys Rev B , vol.46 , pp. 6671-6687
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

37
- 38549144626
- 1:CAS:528:DC%2BD1cXhs1KjtL8%3D 10.1039/b715677b
- Davidson AJ, Oswald IDH, Francis DH, Lennie AR, Marshall WG, Millar DIA, Pulham CR, Warren JE, Cumming AS (2008) Cryst Eng Commun 10:162-165
- (2008) Cryst Eng Commun , vol.10 , pp. 162-165
- Davidson, A.J.¹ Oswald, I.D.H.² Francis, D.H.³ Lennie, A.R.⁴ Marshall, W.G.⁵ Millar, D.I.A.⁶ Pulham, C.R.⁷ Warren, J.E.⁸ Cumming, A.S.⁹

38
- 0342850732
- 1:CAS:528:DyaL1cXptl2lsw%3D%3D 10.1063/1.454158
- Zhao XS, Hintsa EJ, Lee YT (1988) J Chem Phys 88:801-810
- (1988) J Chem Phys , vol.88 , pp. 801-810
- Zhao, X.S.¹ Hintsa, E.J.² Lee, Y.T.³

39
- 52349104775
- 10.1021/jp804765m
- Isayev O, Gorb L, Qasim M, Leszczynski J (2008) J Phys Chem B 112:10005-11013
- (2008) J Phys Chem B , vol.112 , pp. 10005-11013
- Isayev, O.¹ Gorb, L.² Qasim, M.³ Leszczynski, J.⁴

40
- 0000415647
- 1:CAS:528:DyaK3sXlvFWntw%3D%3D 10.1021/j100201a036
- Behrens R, Bulusu S (1992) J Chem Phys 96:8877-8891
- (1992) J Chem Phys , vol.96 , pp. 8877-8891
- Behrens, R.¹ Bulusu, S.²

41
- 0000415648
- 1:CAS:528:DyaK38XlvFWiu7g%3D 10.1021/j100201a037
- Behrens R, Bulusu S (1992) J Chem Phys 96:8891-8897
- (1992) J Chem Phys , vol.96 , pp. 8891-8897
- Behrens, R.¹ Bulusu, S.²

42
- 33751158430
- 1:CAS:528:DyaK2cXjtVaksrs%3D 10.1021/j100072a009
- Botcher TR, Wight CA (1994) J Chem Phys 98:5441-5444
- (1994) J Chem Phys , vol.98 , pp. 5441-5444
- Botcher, T.R.¹ Wight, C.A.²

43
- 33846116200
- 1:CAS:528:DC%2BD28XhtFOhtL7K 10.1021/jp0635359
- Goto N, Fujihisa H, Yamawaki H, Eakabayashi K, Nakayama Y, Yoshida M, Koshi M (2006) J Phys Chem B 110:23655-23659
- (2006) J Phys Chem B , vol.110 , pp. 23655-23659
- Goto, N.¹ Fujihisa, H.² Yamawaki, H.³ Eakabayashi, K.⁴ Nakayama, Y.⁵ Yoshida, M.⁶ Koshi, M.⁷

44
- 34547853877
- 10.1063/1.2179801
- Liu H, Zhao J, Wei D, Gong Z (2006) J Chem Phys 124:124501-124510
- (2006) J Chem Phys , vol.124 , pp. 124501-124510
- Liu, H.¹ Zhao, J.² Wei, D.³ Gong, Z.⁴

45
- 36249002246
- 1:CAS:528:DC%2BD2sXhtFGisrrM 10.1021/jp075056v
- Zhu WH, Xiao JJ, Ji GF, Zhang F, Xiao HM (2007) J Phys Chem B 111:12715-12722
- (2007) J Phys Chem B , vol.111 , pp. 12715-12722
- Zhu, W.H.¹ Xiao, J.J.² Ji, G.F.³ Zhang, F.⁴ Xiao, H.M.⁵

46
- 0038379586
- Wiley-VCH, GmbH Weiheim 10.1002/3527600515
- Meyer R, Köhler J, Homburg A (2002) Explosive. Wiley-VCH, GmbH, Weiheim
- (2002) Explosive
- Meyer, R.¹ Köhler, J.² Homburg, A.³

47
- 33947370928
- 1:CAS:528:DC%2BD2sXht1WqtLY%3D 10.1021/jp066833e
- Xu XJ, Zhu WH, Xiao HM (2007) J Phys Chem B 111:2090-2097
- (2007) J Phys Chem B , vol.111 , pp. 2090-2097
- Xu, X.J.¹ Zhu, W.H.² Xiao, H.M.³

48
- 0000909296
- 1:CAS:528:DC%2BD3cXptFahtw%3D%3D 10.1063/1.480922
- Kuklja MM, Stefanovich EV, Kunz AB (2000) J Chem Phys 112:3417-3423
- (2000) J Chem Phys , vol.112 , pp. 3417-3423
- Kuklja, M.M.¹ Stefanovich, E.V.² Kunz, A.B.³

49
- 0037158149
- 10.1063/1.1485968
- Luty T, Ordon P, Eckhardt CJ (2000) J Chem Phys 117:1775-1784
- (2000) J Chem Phys , vol.117 , pp. 1775-1784
- Luty, T.¹ Ordon, P.² Eckhardt, C.J.³

50
- 0034289588
- 1:CAS:528:DC%2BD3cXntFWktbk%3D 10.1103/PhysRevB.62.8828
- Saha S, Sinha TP, Mookerjee A (2000) Phys Rev B 62:8828-8834
- (2000) Phys Rev B , vol.62 , pp. 8828-8834
- Saha, S.¹ Sinha, T.P.² Mookerjee, A.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.