-
1
-
-
0031049597
-
Neptune's deep chemistry
-
Hubbard, W. B. Neptune's deep chemistry. Science 275, 1279-1280 (1997).
-
(1997)
Science
, vol.275
, pp. 1279-1280
-
-
Hubbard, W.B.1
-
2
-
-
0032900918
-
Superionic and metallic states of water and ammonia at giant planet conditions
-
Cavazzoni, C. et al. Superionic and metallic states of water and ammonia at giant planet conditions. Science 283, 44-46 (1999).
-
(1999)
Science
, vol.283
, pp. 44-46
-
-
Cavazzoni, C.1
-
3
-
-
33745788045
-
2O-ice to 128 GPa (1.28 Mbar)
-
2O-ice to 128 GPa (1.28 Mbar). Nature 330, 737-740 (1987).
-
(1987)
Nature
, vol.330
, pp. 737-740
-
-
Hemley, R.J.1
-
4
-
-
0029825875
-
Compression of ice to 210 gigapascals: Infrared evidence for a symmetric hydrogen-bonded phase
-
Goncharov, A. F., Struzhkin, V. V., Somayazulu, M. S., Hemley, R. J. & Mao, H. K. Compression of ice to 210 gigapascals: Infrared evidence for a symmetric hydrogen-bonded phase. Science 273, 218-220 (1996).
-
(1996)
Science
, vol.273
, pp. 218-220
-
-
Goncharov, A.F.1
Struzhkin, V.V.2
Somayazulu, M.S.3
Hemley, R.J.4
Mao, H.K.5
-
5
-
-
18144370062
-
Dynamic ionization of water under extreme conditions
-
Goncharov, A.F. et al. Dynamic ionization of water under extreme conditions. Phys. Rev. Lett. 94, 125508 (2005).
-
(2005)
Phys. Rev. Lett
, vol.94
, pp. 125508
-
-
Goncharov, A.F.1
-
6
-
-
27744523915
-
Bonding in the superionic phase of water
-
Goldman, N., Fried, L. E., Kuo, I. F. W. & Mundy, C. J. Bonding in the superionic phase of water. Phys. Rev. Lett. 94, 217801 (2005).
-
(2005)
Phys. Rev. Lett
, vol.94
, pp. 217801
-
-
Goldman, N.1
Fried, L.E.2
Kuo, I.F.W.3
Mundy, C.J.4
-
7
-
-
23844501973
-
2O at high pressures and temperatures
-
2O at high pressures and temperatures. Geophys. Res. Lett. 32, L11306 (2005).
-
(2005)
Geophys. Res. Lett
, vol.32
-
-
Lin, J.F.1
-
8
-
-
0000483308
-
Spontaneous Raman scattering from shocked water
-
Holmes, N. C., Nellis, W. J., Graham, W. B. & Walrafen, G. E. Spontaneous Raman scattering from shocked water. Phys. Rev. Lett. 55, 2433-2436 (1985).
-
(1985)
Phys. Rev. Lett
, vol.55
, pp. 2433-2436
-
-
Holmes, N.C.1
Nellis, W.J.2
Graham, W.B.3
Walrafen, G.E.4
-
9
-
-
0035945145
-
Dissociation of water under pressure
-
Schwegler, E., Galli, G., Gygi, F. & Hood, R. Q. Dissociation of water under pressure. Phys. Rev. Lett. 87, 265501 (2001).
-
(2001)
Phys. Rev. Lett
, vol.87
, pp. 265501
-
-
Schwegler, E.1
Galli, G.2
Gygi, F.3
Hood, R.Q.4
-
10
-
-
0030257505
-
Catalytic oxidation in supercritical water
-
Ding, Z. Y., Frisch, M. A., Li, L. & Gloyna, E. F. Catalytic oxidation in supercritical water. Ind. Eng. Chem. Res. 35, 3257-3279 (1996).
-
(1996)
Ind. Eng. Chem. Res
, vol.35
, pp. 3257-3279
-
-
Ding, Z.Y.1
Frisch, M.A.2
Li, L.3
Gloyna, E.F.4
-
11
-
-
1542638655
-
Polymolecular solvolytic reactions: Water catalysis in the alcoholysis of benzhydryl chloride
-
Farinacci, N. T. & Hammett, L. P. Polymolecular solvolytic reactions: Water catalysis in the alcoholysis of benzhydryl chloride. J. Am. Chem. Soc. 59, 2542-2546 (1937).
-
(1937)
J. Am. Chem. Soc
, vol.59
, pp. 2542-2546
-
-
Farinacci, N.T.1
Hammett, L.P.2
-
12
-
-
33846612324
-
Water catalysis of a radical-molecule gas-phase reaction
-
Vohringer-Martinez, E. et al. Water catalysis of a radical-molecule gas-phase reaction. Science 315, 497-501 (2007).
-
(2007)
Science
, vol.315
, pp. 497-501
-
-
Vohringer-Martinez, E.1
-
13
-
-
33846600319
-
Single-molecule catalysis
-
Smith, I. Single-molecule catalysis. Science 315, 470-471 (2007).
-
(2007)
Science
, vol.315
, pp. 470-471
-
-
Smith, I.1
-
14
-
-
0001604059
-
A statistical mechanical theory of chemically reacting multiphase mixtures: Application to the detonation properties of PETN
-
Ree, F. H. A statistical mechanical theory of chemically reacting multiphase mixtures: Application to the detonation properties of PETN. J. Chem. Phys. 81, 1251-1263 (1984).
-
(1984)
J. Chem. Phys
, vol.81
, pp. 1251-1263
-
-
Ree, F.H.1
-
15
-
-
0000381015
-
An accurate equation of state for the exponential-6 fluid applied to dense nitrogen
-
Fried, L. E. & Howard, W. M. An accurate equation of state for the exponential-6 fluid applied to dense nitrogen. J. Chem. Phys. 109, 7338-7348 (1998).
-
(1998)
J. Chem. Phys
, vol.109
, pp. 7338-7348
-
-
Fried, L.E.1
Howard, W.M.2
-
16
-
-
0003154288
-
Thermal, fracture, and laser-induced decomposition of pentaerythritol tetranitrate
-
Ng, W. L., Field, J. E. & Hauser, H. M. Thermal, fracture, and laser-induced decomposition of pentaerythritol tetranitrate. J. Appl. Phys. 59, 3945-3952 (1986).
-
(1986)
J. Appl. Phys
, vol.59
, pp. 3945-3952
-
-
Ng, W.L.1
Field, J.E.2
Hauser, H.M.3
-
17
-
-
0034315714
-
Shock wave initiation of pentaerythritol tetranitrate crystals: Mechanism of anisotropic sensitivity
-
Gruzdkov, Y. A. & Gupta, Y. M. Shock wave initiation of pentaerythritol tetranitrate crystals: Mechanism of anisotropic sensitivity. J. Phys. Chem. A 104, 11169-11176 (2000).
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 11169-11176
-
-
Gruzdkov, Y.A.1
Gupta, Y.M.2
-
18
-
-
0003145333
-
Anisotropic shock sensitivity and detonation temperature of pentaerythritol tetranitrate single crystal
-
Yoo, C. S. et al. Anisotropic shock sensitivity and detonation temperature of pentaerythritol tetranitrate single crystal. J. Appl. Phys. 88, 70-75 (2000).
-
(2000)
J. Appl. Phys
, vol.88
, pp. 70-75
-
-
Yoo, C.S.1
-
19
-
-
0141606111
-
Thermal decomposition of pentaerythritol tetranitrate
-
Tarver, C. M., Tran, T. D. & Whipple, R. E. Thermal decomposition of pentaerythritol tetranitrate. Propell. Explos. Pyrot. 28 189-193 (2003).
-
(2003)
Propell. Explos. Pyrot
, vol.28
, pp. 189-193
-
-
Tarver, C.M.1
Tran, T.D.2
Whipple, R.E.3
-
20
-
-
34250793318
-
Tight binding molecular dynamic simulation of PETN decomposition at an extreme condition
-
Wu, C. J., Manaa, M. R. & Fried, L. E. Tight binding molecular dynamic simulation of PETN decomposition at an extreme condition. Proc. Mater. Res. Soc., 987, 139-144 (2007).
-
(2007)
Proc. Mater. Res. Soc
, vol.987
, pp. 139-144
-
-
Wu, C.J.1
Manaa, M.R.2
Fried, L.E.3
-
21
-
-
0037015401
-
Decomposition of HMX at extreme conditions: A molecular dynamics simulation
-
Manaa, M. R., Fried, L. E., Melius, C. F., Elstner, M. & Frauenheim, T. Decomposition of HMX at extreme conditions: A molecular dynamics simulation, J. Phys. Chem. A 106, 9024-9029 (2002).
-
(2002)
J. 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.5
-
22
-
-
8344220786
-
Shock waves in high-energy materials: The initial chemical events in nitramine RDX
-
Strachan, A., van Duin, A. C. T., Chakraborty, D., Dasgupta, S. & Goddard, W. A. III Shock waves in high-energy materials: The initial chemical events in nitramine RDX. Phys. Rev. Lett. 91, 098301 (2003).
-
(2003)
Phys. Rev. Lett
, vol.91
, pp. 098301
-
-
Strachan, A.1
van Duin, A.C.T.2
Chakraborty, D.3
Dasgupta, S.4
Goddard III, W.A.5
-
23
-
-
22944477722
-
Thermal decomposition of RDX from reactive molecular dynamics
-
Strachan, A., Kober, E. M., van Duin, A. C. T., Oxgaard, J. & Goddard, W. A. III Thermal decomposition of RDX from reactive molecular dynamics. J. Chem. Phys. 122, 054502 (2005).
-
(2005)
J. Chem. Phys
, vol.122
, pp. 054502
-
-
Strachan, A.1
Kober, E.M.2
van Duin, A.C.T.3
Oxgaard, J.4
Goddard III, W.A.5
-
24
-
-
35148879083
-
Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
-
Nomura, K. et al. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Phys. Rev. Lett. 99, 148303 (2007).
-
(2007)
Phys. Rev. Lett
, vol.99
, pp. 148303
-
-
Nomura, K.1
-
25
-
-
37749007354
-
A transient semimetallic layer in detonating nitromethane
-
Reed, E. J., Manna, M. R., Fried, L. E., Glaesemann, K. R. & Joannopoulos, J. D. A transient semimetallic layer in detonating nitromethane. Nature Phys. 4, 72-76 (2008).
-
(2008)
Nature Phys
, vol.4
, pp. 72-76
-
-
Reed, E.J.1
Manna, M.R.2
Fried, L.E.3
Glaesemann, K.R.4
Joannopoulos, J.D.5
-
26
-
-
0021158661
-
Chemical kinetic modeling of hydrocarbon combustion
-
Westbrook, C. K. & Dryer, F. L. Chemical kinetic modeling of hydrocarbon combustion. Prog. Energy Combust. 10, 1-57 (1984).
-
(1984)
Prog. Energy Combust
, vol.10
, pp. 1-57
-
-
Westbrook, C.K.1
Dryer, F.L.2
-
27
-
-
77949518692
-
Chemical kinetics of hydrocarbon ignition in practical combusion systems
-
Westbrook, C. K. Chemical kinetics of hydrocarbon ignition in practical combusion systems. Proc. Combust. Inst. 28, 1563-1577 (2000).
-
(2000)
Proc. Combust. Inst
, vol.28
, pp. 1563-1577
-
-
Westbrook, C.K.1
-
30
-
-
43149092268
-
Exp6-polar thermodynamics of dense supercritical water
-
Bastea, S. & Fried, L. E. Exp6-polar thermodynamics of dense supercritical water. J. Chem. Phys. 128, 174502 (2008).
-
(2008)
J. Chem. Phys
, vol.128
, pp. 174502
-
-
Bastea, S.1
Fried, L.E.2
-
31
-
-
0001007951
-
Statistical mechanics of dense ionized matter. IV. Density and charge fluctuations in a simple molten salt
-
Hansen, J. P. & McDonald, I. R. Statistical mechanics of dense ionized matter. IV. Density and charge fluctuations in a simple molten salt. Phys. Rev. A 11, 2111-2123 (1975).
-
(1975)
Phys. Rev. A
, vol.11
, pp. 2111-2123
-
-
Hansen, J.P.1
McDonald, I.R.2
-
32
-
-
0038043738
-
Dielectric and transport properties of a supercooled symmetrical molten salt
-
Wilke, S. D., Chen, H. C. & Bosse, J. Dielectric and transport properties of a supercooled symmetrical molten salt. Phys. Rev. E. 60, 3136-3149 (1999).
-
(1999)
Phys. Rev. E
, vol.60
, pp. 3136-3149
-
-
Wilke, S.D.1
Chen, H.C.2
Bosse, J.3
-
33
-
-
67949119089
-
-
Clipper Controls. Dielectric Constant Reference Guide (2007).
-
Clipper Controls. Dielectric Constant Reference Guide (2007).
-
-
-
-
34
-
-
3943055875
-
On electrical conductivity in detonation products
-
Massachusetts, Office of Naval Research, Department of the Navy, October
-
Hayes, B. On electrical conductivity in detonation products. Proc. 4th Int. Symp. Detonation, White Oak, Massachusetts 595-601 (Office of Naval Research, Department of the Navy, October 1965).
-
(1965)
Proc. 4th Int. Symp. Detonation, White Oak
, pp. 595-601
-
-
Hayes, B.1
-
35
-
-
5644260725
-
Generalized Nernst-Einstein relations for nonlinear transport coefficients
-
Weinert, U. & Mason, E. A. Generalized Nernst-Einstein relations for nonlinear transport coefficients. Phys. Rev. A 21, 681-690 (1980).
-
(1980)
Phys. Rev. A
, vol.21
, pp. 681-690
-
-
Weinert, U.1
Mason, E.A.2
-
36
-
-
37049171393
-
The crystal structure of pentaerythritol tetranitrate
-
Booth, A. D. & Llewellyn, F. J. The crystal structure of pentaerythritol tetranitrate. J. Chem. Soc. 837-846 (1947).
-
(1947)
J. Chem. Soc
, vol.837-846
-
-
Booth, A.D.1
Llewellyn, F.J.2
-
37
-
-
0010724028
-
Bond lengths and angles in pentaerythritol tetranitrate
-
Trotter, J. Bond lengths and angles in pentaerythritol tetranitrate. Acta Crystallogr. 16, 698-699 (1963).
-
(1963)
Acta Crystallogr
, vol.16
, pp. 698-699
-
-
Trotter, J.1
-
38
-
-
35348921729
-
Large-scale quantum mechanical simulations of high-Z metals
-
Yang, L. H., Hood, R. Q., Pask, J. E. & Klepeis, J. E. Large-scale quantum mechanical simulations of high-Z metals. J. Computer-Aided Mater. Design 14, 337-347 (2007).
-
(2007)
J. Computer-Aided Mater. Design
, vol.14
, pp. 337-347
-
-
Yang, L.H.1
Hood, R.Q.2
Pask, J.E.3
Klepeis, J.E.4
-
39
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
-
(1996)
Phys. Rev. Lett
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
40
-
-
33645426115
-
Efficient pesudopotentials for plane-wave calculations
-
Troullier, N. & Martins, J. L. Efficient pesudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993-2006 (1991).
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
41
-
-
84946449441
-
A comparison of constant energy, constant temperature and constant pressure ensembles in molecular-dynamics simulations of atomic liquids
-
Brown, D. & Clarke, J. H. R. A comparison of constant energy, constant temperature and constant pressure ensembles in molecular-dynamics simulations of atomic liquids. Mol. Phys. 51, 1243-1254 (1999).
-
(1999)
Mol. Phys
, vol.51
, pp. 1243-1254
-
-
Brown, D.1
Clarke, J.H.R.2
-
42
-
-
0034339289
-
A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology
-
Frauenheim, T. et al. A self-consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biology. Phys. Status Solidi B 217, 41-62 (2000).
-
(2000)
Phys. Status Solidi B
, vol.217
, pp. 41-62
-
-
Frauenheim, T.1
-
43
-
-
11644266970
-
Electron population analysis on LCAO-MO molecular wave functions
-
Mulliken, R. S. Electron population analysis on LCAO-MO molecular wave functions. J. Chem. Phys. 23, 1833-1840 (1955).
-
(1955)
J. Chem. Phys
, vol.23
, pp. 1833-1840
-
-
Mulliken, R.S.1
-
44
-
-
67949108309
-
-
CP2K Developers Group. CP2K Code <> 2000-2006
-
CP2K Developers Group. CP2K Code (2000-2006).
-
-
-
-
45
-
-
15344345714
-
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
-
Van de Vondele, J. et al. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 167, 103 (2005).
-
(2005)
Comput. Phys. Commun
, vol.167
, pp. 103
-
-
Van de Vondele, J.1
|