-
2
-
-
64349107667
-
Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure
-
Kohno Y, Hiyoshi RI, Yamaguchi Y, Matsumoto S, Koseki A, Takahashi O, Yamasaki K, Ueda K (2009) Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure. J Phys Chem A 113:2551-2560
-
(2009)
J Phys Chem A
, vol.113
, pp. 2551-2560
-
-
Kohno, Y.1
Hiyoshi, R.I.2
Yamaguchi, Y.3
Matsumoto, S.4
Koseki, A.5
Takahashi, O.6
Yamasaki, K.7
Ueda, K.8
-
3
-
-
2442417417
-
Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials
-
Wu CJ, Yang LH, Fried LE, Quenneville J, Martinez TJ (2003) Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: possible role of pressure-induced metallization in energetic materials. Phys Rev B 67:235101
-
Phys Rev B
, vol.67
, pp. 235101
-
-
Wu, C.J.1
Yang, L.H.2
Fried, L.E.3
Quenneville, J.4
Martinez, T.J.5
-
4
-
-
67849090616
-
Nitrogen-rich heterocycles as reactivity retardants in shocked insensitive explosives
-
Manaa MR, Reed EJ, Fried LE, Goldman N (2009) Nitrogen-rich heterocycles as reactivity retardants in shocked insensitive explosives. J Am Chem Soc 131:5483-5487
-
(2009)
J Am Chem Soc
, vol.131
, pp. 5483-5487
-
-
Manaa, M.R.1
Reed, E.J.2
Fried, L.E.3
Goldman, N.4
-
5
-
-
0037015401
-
Decomposition of HMX at extreme conditions: A molecular dynamics simulation
-
Manaa MR, Fried LE, Melius CF, Elstner M, Frauenheim TJ (2002) Decomposition of HMX at extreme conditions: a molecular dynamics simulation. Phys Chem A 106:9024-9029
-
(2002)
Phys Chem A
, vol.106
, pp. 9024-9029
-
-
Manaa, M.R.1
Fried, L.E.2
Melius, C.F.3
Elstner, M.4
Frauenheim, T.J.5
-
6
-
-
78049400014
-
Thermal decomposition of the solid phase of nitromethane: Ab initio molecular dynamics simulations
-
Chang J, Lian P, Wei DQ, Chen XR, Zhang QM, Gong ZZ (2010) Thermal decomposition of the solid phase of nitromethane: ab initio molecular dynamics simulations. Phys Rev Lett 105:188302
-
(2010)
Phys Rev Lett
, vol.105
, pp. 188302
-
-
Chang, J.1
Lian, P.2
Wei, D.Q.3
Chen, X.R.4
Zhang, Q.M.5
Gong, Z.Z.6
-
7
-
-
8344220786
-
Shock waves in high-energy materials: The initial chemical events in nitramine RDX
-
Strachan A, van Duin ACT, Chakraborty D, Dasgupta S, Goddard WA (2003) Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Phys Rev Lett 91:098301
-
(2003)
Phys Rev Lett
, vol.91
, pp. 098301
-
-
Strachan, A.1
Van Duin, A.C.T.2
Chakraborty, D.3
Dasgupta, S.4
Goddard, W.A.5
-
9
-
-
35648971532
-
Reactive nanojets: Nanostructure-enhanced chemical reactions in a defected energetic crystal
-
Nomura K, Kalia RK, Nakano A, Vashishta P (2007) Reactive nanojets: nanostructure-enhanced chemical reactions in a defected energetic crystal. Appl Phys Lett 91:183109
-
(2007)
Appl Phys Lett
, vol.91
, pp. 183109
-
-
Nomura, K.1
Kalia, R.K.2
Nakano, A.3
Vashishta, P.4
-
10
-
-
77749239671
-
Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations
-
Zybin SV, Goddard WA, Xu P, van Duin ACT, Thompson AP (2010) Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations. Appl Phys Lett 96:081918
-
(2010)
Appl Phys Lett
, vol.96
, pp. 081918
-
-
Zybin, S.V.1
Goddard, W.A.2
Xu, P.3
Van Duin, A.C.T.4
Thompson, A.P.5
-
11
-
-
35148879083
-
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
-
Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin ACT, Goddard WA (2007) Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Phys Rev Lett 99:148303
-
(2007)
Phys Rev Lett
, vol.99
, pp. 148303
-
-
Nomura, K.1
Kalia, R.K.2
Nakano, A.3
Vashishta, P.4
Van Duin, A.C.T.5
Goddard, W.A.6
-
12
-
-
71549126254
-
Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane)
-
Boyd S, Murray JS, Politzer P (2009) Molecular dynamics characterization of void defects in crystalline (1,3,5-trinitro-1,3,5-triazacyclohexane). J Chem Phys 131:204903
-
(2009)
J Chem Phys
, vol.131
, pp. 204903
-
-
Boyd, S.1
Murray, J.S.2
Politzer, P.3
-
13
-
-
23044473290
-
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
-
Piquemal JP, Marquez A, Parisel O, Prettre CG (2005) A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution. J Comput Chem 26:1052-1062
-
(2005)
J Comput Chem
, vol.26
, pp. 1052-1062
-
-
Piquemal, J.P.1
Marquez, A.2
Parisel, O.3
Prettre, C.G.4
-
14
-
-
47549101225
-
Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol
-
Zhao GJ, Han KL (2008) Time-dependent density functional theory study on hydrogen-bonded intramolecular charge-transfer excited state of 4-dimethylamino-benzonitrile in methanol. J Comput Chem 29:2010-2017
-
(2008)
J Comput Chem
, vol.29
, pp. 2010-2017
-
-
Zhao, G.J.1
Han, K.L.2
-
15
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244
-
(1992)
Phys Rev B
, vol.45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
16
-
-
0000092775
-
Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble
-
Liu Y, Tuckerman ME (2000) Generalized Gaussian moment thermostatting: a new continuous dynamical approach to the canonical ensemble. J Chem Phys 112:1685-1690
-
(2000)
J Chem Phys
, vol.112
, pp. 1685-1690
-
-
Liu, Y.1
Tuckerman, M.E.2
-
17
-
-
22944467757
-
Computer "experiments" on classical fluids
-
I. Thermodynamical properties of Lennard-Jones molecules
-
Verlet L (1967) Computer "experiments" on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys Rev 59:98
-
(1967)
Phys Rev
, vol.59
, pp. 98
-
-
Verlet, L.1
-
18
-
-
4444270338
-
An ab initio study of solid nitromethane, HMX, RDX, and CL20: Successes and failures of DFT
-
Byrd EFC, Scuseria GE, Chabalowski CF (2004) An ab initio study of solid nitromethane, HMX, RDX, and CL20: successes and failures of DFT. J Phys Chem B 108:13100-13106
-
(2004)
J Phys Chem B
, vol.108
, pp. 13100-13106
-
-
Byrd, E.F.C.1
Scuseria, G.E.2
Chabalowski, C.F.3
-
19
-
-
34249062443
-
Ab initio study of compressed 1,3,5,7-tetranitro-1,3,5,7- tetraazacyclooctane (HMX),cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-hexanitrohexaazaisowurzitane (CL-20), 2,4,6-trinitro-1,3,5- benzenetriamine (TATB), and pentaerythritol tetranitrate (PETN)
-
Byrd EFC, Rice BM (2008) Ab initio study of compressed 1,3,5,7- tetranitro-1,3,5,7-tetraazacyclooctane (HMX), cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-hexanitrohexaazaisowurzitane (CL-20), 2,4,6-trinitro-1,3,5- benzenetriamine (TATB), and pentaerythritol tetranitrate (PETN). J Phys Chem C 111:2787-2796
-
(2008)
J Phys Chem C
, vol.111
, pp. 2787-2796
-
-
Byrd, E.F.C.1
Rice, B.M.2
-
20
-
-
34447260582
-
An all-electron numerical method for solving the local density functional for polyatomic molecules
-
Delley B (1990) An all-electron numerical method for solving the local density functional for polyatomic molecules. J Chem Phys 92: 508-517
-
(1990)
J Chem Phys
, vol.92
, pp. 508-517
-
-
Delley, B.1
-
21
-
-
0034319689
-
3 approach
-
3 approach. J Chem Phys 113:7756-7764
-
(2000)
J Chem Phys
, vol.113
, pp. 7756-7764
-
-
Delley, B.1
-
22
-
-
77957358875
-
-
Accelrys Inc., Accelrys Inc., San Diego
-
Accelrys Inc. (2009) Materials Studio 5.0. Accelrys Inc., San Diego
-
(2009)
Materials Studio 5.0
-
-
-
23
-
-
19944421798
-
Investigation of correlation between impact sensitivities and nitro group charges in nitro compounds
-
Zhang C, Shu Y, Huang Y, Zhao X, Dong H (2005) Investigation of correlation between impact sensitivities and nitro group charges in nitro compounds. J Phys Chem B 109:8978-8983
-
(2005)
J Phys Chem B
, vol.109
, pp. 8978-8983
-
-
Zhang, C.1
Shu, Y.2
Huang, Y.3
Zhao, X.4
Dong, H.5
-
24
-
-
33947232619
-
Shear-strain-induced structural and electronic modifications of the molecular crystal 1,1-diamino- 2,2-dinitroethylene: Slip-plane flow and band gap relaxation
-
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 75:104111
-
(2007)
Phys Rev B
, vol.75
, pp. 104111
-
-
Kuklja, M.M.1
Rashkeev, S.N.2
-
25
-
-
56149091282
-
Review of the establishment of nitro group charge method and its applications
-
Zhang C (2009) Review of the establishment of nitro group charge method and its applications. J Hazard Mater 161:21-29
-
(2009)
J Hazard Mater
, vol.161
, pp. 21-29
-
-
Zhang, C.1
|