-
1
-
-
29844435335
-
The interaction of dolomite surfaces with impurities: A computer simulation study
-
Austen KF, Wright K, Slater B, Gale JD (2005) The interaction of dolomite surfaces with impurities: A computer simulation study. Phys Chem Chem Phys 7:4150-4156
-
(2005)
Phys Chem Chem Phys
, vol.7
, pp. 4150-4156
-
-
Austen, K.F.1
Wright, K.2
Slater, B.3
Gale, J.D.4
-
2
-
-
0027456068
-
Effects of chemical environment on the solubility and incorporation mechanism for hydrogen in olivine
-
Bai Q, Kohlstedt DL (1993) Effects of chemical environment on the solubility and incorporation mechanism for hydrogen in olivine. Phys Chem Minerals 19:460-471
-
(1993)
Phys Chem Minerals
, vol.19
, pp. 460-471
-
-
Bai, Q.1
Kohlstedt, D.L.2
-
3
-
-
0001830855
-
Atomistic simulation of hydroxide ions in inorganic solids
-
Baram PS, Parker SC (1996) Atomistic simulation of hydroxide ions in inorganic solids. Phil Mag B 73:49-58
-
(1996)
Phil Mag B
, vol.73
, pp. 49-58
-
-
Baram, P.S.1
Parker, S.C.2
-
4
-
-
34250817103
-
A missing of Hartree-Fock and local density-functional theories
-
Becke AD (1993) A missing of Hartree-Fock and local density-functional theories. J Chem Phys 98:1372-1377
-
(1993)
J Chem Phys
, vol.98
, pp. 1372-1377
-
-
Becke, A.D.1
-
5
-
-
0026442984
-
Water in the Earth's mantle: The role of nominally anhydrous minerals
-
Bell DR, Rossman GR (1992) Water in the Earth's mantle: the role of nominally anhydrous minerals. Science 255:1391-1397.
-
(1992)
Science
, vol.255
, pp. 1391-1397
-
-
Bell, D.R.1
Rossman, G.R.2
-
8
-
-
0033673244
-
2O system up to 24 GPa: Implications for the distribution of water in the Earth's mantle
-
2O system up to 24 GPa: implications for the distribution of water in the Earth's mantle. Earth Plan Sci Lett 182:209-221
-
(2000)
Earth Plan Sci Lett
, vol.182
, pp. 209-221
-
-
Bolfan-Caswova, N.1
Keppler, H.2
Rubie, D.C.3
-
9
-
-
0037040030
-
Hydrogen defects in Forsterite: A test case for the embedded cluster method
-
Braithwaite JS, Sushko PV, Wright K, Catlow CRA (2002) Hydrogen defects in Forsterite: A test case for the embedded cluster method. J Chem Phys 116(6):2628-2635
-
(2002)
J Chem Phys
, vol.116
, Issue.6
, pp. 2628-2635
-
-
Braithwaite, J.S.1
Sushko, P.V.2
Wright, K.3
Catlow, C.R.A.4
-
10
-
-
18244419032
-
A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite
-
article 2284
-
Braithwaite IS, Wright K, Catlow CRA (2003) A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite. J Geophys Res Solid Earth 108(B6) article 2284
-
(2003)
J Geophys Res Solid Earth
, vol.108
, Issue.B6
-
-
Braithwaite, I.S.1
Wright, K.2
Catlow, C.R.A.3
-
11
-
-
0037017208
-
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
-
Brenner DW, Shenderova OA, Harrison JA, Stuart SJ, Ni B, Sinnott SB (2002) A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J Phys Condens Matter 14: 783-802
-
(2002)
J Phys Condens Matter
, vol.14
, pp. 783-802
-
-
Brenner, D.W.1
Shenderova, O.A.2
Harrison, J.A.3
Stuart, S.J.4
Ni, B.5
Sinnott, S.B.6
-
12
-
-
0034632594
-
An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening
-
Brodholt JP, Refson K (2000) An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening. J Geophys Res 105:18977-18982
-
(2000)
J Geophys Res
, vol.105
, pp. 18977-18982
-
-
Brodholt, J.P.1
Refson, K.2
-
13
-
-
0027037095
-
Computer simulation of the structure and cohesive properties of micas
-
Collins R, Callow CRA (1992) Computer simulation of the structure and cohesive properties of micas. Am Mineral 77:1172-1181
-
(1992)
Am Mineral
, vol.77
, pp. 1172-1181
-
-
Collins, R.1
Callow, C.R.A.2
-
15
-
-
6344281052
-
Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay
-
Cygan RT, Guggenheim S, van Groos AFK (2004) Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay. J Phys Chem B 108:15141-15149
-
(2004)
J Phys Chem B
, vol.108
, pp. 15141-15149
-
-
Cygan, R.T.1
Guggenheim, S.2
van Groos, A.F.K.3
-
16
-
-
0033794352
-
Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces
-
de Leeuw NH, Parker SC, Catlow CRA, Price GD (2000) Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces. Am Mineral 85:1143-1154
-
(2000)
Am Mineral
, vol.85
, pp. 1143-1154
-
-
de Leeuw, N.H.1
Parker, S.C.2
Catlow, C.R.A.3
Price, G.D.4
-
17
-
-
0346490526
-
Density functional theory calculations of proton-containing defects in forsterite
-
de Leeuw NH, Parker SC (2001) Density functional theory calculations of proton-containing defects in forsterite. Rad Effects Defects Solids 154:255-259
-
(2001)
Rad Effects Defects Solids
, vol.154
, pp. 255-259
-
-
de Leeuw, N.H.1
Parker, S.C.2
-
18
-
-
0141885974
-
Water diffusion in synthetic iron-free forsterite
-
Demouchy S, Mackwell SL (2003) Water diffusion in synthetic iron-free forsterite. Phys Chem Minerals 30: 486-494
-
(2003)
Phys Chem Minerals
, vol.30
, pp. 486-494
-
-
Demouchy, S.1
Mackwell, S.L.2
-
19
-
-
34548433670
-
Theory of the dielectric constants of alkali halide crystals
-
Dick BG Jr, Overhauser AW (1958) Theory of the dielectric constants of alkali halide crystals. Phys Rev 112: 90-103
-
(1958)
Phys Rev
, vol.112
, pp. 90-103
-
-
Dick Jr., B.G.1
Overhauser, A.W.2
-
20
-
-
0024933953
-
4 from an experimentally derived electrostatic potential
-
4 from an experimentally derived electrostatic potential. Am Mineral 74:1124-1129
-
(1989)
Am Mineral
, vol.74
, pp. 1124-1129
-
-
Downs, J.W.1
-
22
-
-
0242341371
-
The General Utility Lattice Program (GULP)
-
Gale JD, Rohl AL (2003) The General Utility Lattice Program (GULP). Molecular Simulation 29:291-341
-
(2003)
Molecular Simulation
, vol.29
, pp. 291-341
-
-
Gale, J.D.1
Rohl, A.L.2
-
23
-
-
33645465951
-
Computer modeling of hydrogen defects in the clinopyroxenes diopside and jadeite
-
Gatzemeier A, Wright K (2006) Computer modeling of hydrogen defects in the clinopyroxenes diopside and jadeite. Phys Chem Minerals 33:115-125
-
(2006)
Phys Chem Minerals
, vol.33
, pp. 115-125
-
-
Gatzemeier, A.1
Wright, K.2
-
27
-
-
12444304281
-
A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and single-crystal X-ray diffraction: Oxygen sites for hydrogen storage in the Earth's interior
-
Jacobsen SD, Demouchy S, Frost DJ, Boffa-Ballaran T, Kung J (2005) A systematic study of OH in hydrous wadsleyite from polarized FTIR spectroscopy and single-crystal X-ray diffraction: oxygen sites for hydrogen storage in the Earth's interior. Am Mineral 90:61-70
-
(2005)
Am Mineral
, vol.90
, pp. 61-70
-
-
Jacobsen, S.D.1
Demouchy, S.2
Frost, D.J.3
Boffa-Ballaran, T.4
Kung, J.5
-
28
-
-
26844546656
-
Ab initio surface phase diagram of the {10-14} calcite surface
-
Kerisit S, Marmier A, Parker SC (2005) Ab initio surface phase diagram of the {10-14} calcite surface. J Phys Chem B 109(39):18211-18213
-
(2005)
J Phys Chem B
, vol.109
, Issue.39
, pp. 18211-18213
-
-
Kerisit, S.1
Marmier, A.2
Parker, S.C.3
-
30
-
-
0030403150
-
2O in nominally anhydrous minerals using 1H MAS NMR
-
2O in nominally anhydrous minerals using 1H MAS NMR. Am Mineral 81: 1523-1526
-
(1996)
Am Mineral
, vol.81
, pp. 1523-1526
-
-
Kohn, S.C.1
-
31
-
-
33749632426
-
Structural studies of OH in nominally anhydrous minerals using NMR
-
Kohn SC (2006) Structural studies of OH in nominally anhydrous minerals using NMR. Rev Mineral Geochem 62:53-66
-
(2006)
Rev Mineral Geochem
, vol.62
, pp. 53-66
-
-
Kohn, S.C.1
-
33
-
-
2442537377
-
Efficient iterative schemes for ab initio total energy calculations using a planewave basis set
-
Kresse G, Furthmuller J (1996a) Efficient iterative schemes for ab initio total energy calculations using a planewave basis set. Phys Rev B 54:11169-11186
-
(1996)
Phys Rev B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmuller, J.2
-
34
-
-
0030190741
-
Efficiency of ab initio total energy calculations for metals and semiconductors using a planewave basis set
-
Kresse G, Furthmuller J (1996b) Efficiency of ab initio total energy calculations for metals and semiconductors using a planewave basis set. Comput Mater Sci 6:15-50
-
(1996)
Comput Mater Sci
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
37
-
-
0033723572
-
Is Moller-Plesset perturbation theory a convergent ab initio method?
-
Leininger ML, Allen WD, Schaefer HF, Sherrill CD (2000) Is Moller-Plesset perturbation theory a convergent ab initio method? J Chem Phys 112(21):9213-9222
-
(2000)
J Chem Phys
, vol.112
, Issue.21
, pp. 9213-9222
-
-
Leininger, M.L.1
Allen, W.D.2
Schaefer, H.F.3
Sherrill, C.D.4
-
38
-
-
1842811244
-
The effect of silica activity on the incorporation mechanisms of water in synthetic forsterite: A polarized infrared spectroscopic study
-
Lemaire C, Kohn SC, Brooker RA (2004) The effect of silica activity on the incorporation mechanisms of water in synthetic forsterite: a polarized infrared spectroscopic study. Contrib Mineral Petrol 147:48-57
-
(2004)
Contrib Mineral Petrol
, vol.147
, pp. 48-57
-
-
Lemaire, C.1
Kohn, S.C.2
Brooker, R.A.3
-
39
-
-
0000934120
-
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
-
Leslie M, Gillan MJ (1985) The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method. J Phys Chem 18:973-982
-
(1985)
J Phys Chem
, vol.18
, pp. 973-982
-
-
Leslie, M.1
Gillan, M.J.2
-
40
-
-
0000072776
-
Correlation of O-H stretching frequencies and O-H...O hydrogen bond length in minerals
-
Libowitzky E (1999) Correlation of O-H stretching frequencies and O-H...O hydrogen bond length in minerals. Monatshefte für Chemie 130:1047-1059
-
(1999)
Monatshefte Für Chemie
, vol.130
, pp. 1047-1059
-
-
Libowitzky, E.1
-
41
-
-
33749641337
-
The structure of hydrous species in nominally anhydrous minerals: information from polarized IR spectroscopy
-
Libowitzky E, Beran A (2006) The structure of hydrous species in nominally anhydrous minerals: information from polarized IR spectroscopy. Rev Mineral Geochem 62:29-52
-
(2006)
Rev Mineral Geochem
, vol.62
, pp. 29-52
-
-
Libowitzky, E.1
Beran, A.2
-
43
-
-
0025230984
-
Diffusion of hydrogen in olivines: Implications for water in the mantle
-
Mackwell SL, Kohlstedt DL (1990) Diffusion of hydrogen in olivines: Implications for water in the mantle. J Geophys Res 95:5079-5088
-
(1990)
J Geophys Res
, vol.95
, pp. 5079-5088
-
-
Mackwell, S.L.1
Kohlstedt, D.L.2
-
45
-
-
0009435874
-
Conduction in polar crystals. I. Electrolytic conduction in solid salts
-
Mott NF, Littleton MJ (1938) Conduction in polar crystals. I. Electrolytic conduction in solid salts. Trans Faraday Soc 34:485
-
(1938)
Trans Faraday Soc
, vol.34
, pp. 485
-
-
Mott, N.F.1
Littleton, M.J.2
-
46
-
-
0034522730
-
An ab initio study of hydrogamets
-
Nobes RH, Akhmatskaya EV, Milman V, White JA, Winkler B, Pickard CJ (2000) An ab initio study of hydrogamets. Am Mineral 85:1706-1715
-
(2000)
Am Mineral
, vol.85
, pp. 1706-1715
-
-
Nobes, R.H.1
Akhmatskaya, E.V.2
Milman, V.3
White, J.A.4
Winkler, B.5
Pickard, C.J.6
-
47
-
-
17444382665
-
3 perovskite at high pressure and temperature
-
art. No. 124501
-
3 perovskite at high pressure and temperature. J Chem Phys 122(12) art. No. 124501
-
(2005)
J Chem Phys
, vol.122
, Issue.12
-
-
Oganov, A.R.1
Price, G.D.2
-
48
-
-
3142707570
-
From HADES to PARADISE - Atomistic simulations of defects in minerals
-
Parker SC, Cooke DJ, Kerisit S, Marmier AS, Taylor SL, Taylor SN (2004) From HADES to PARADISE - atomistic simulations of defects in minerals. J Phys Cond Matter 16:S2735-S2749
-
(2004)
J Phys Cond Matter
, vol.16
-
-
Parker, S.C.1
Cooke, D.J.2
Kerisit, S.3
Marmier, A.S.4
Taylor, S.L.5
Taylor, S.N.6
-
49
-
-
0001129967
-
Pseudopotential calculations of the alpha-quartz structure and hydrogarnet defect
-
Purton J, Jones R, Heggie M, Oberg S, Catlow CRA (1992) Pseudopotential calculations of the alpha-quartz structure and hydrogarnet defect. Phys Chem Minerals 18:389-392
-
(1992)
Phys Chem Minerals
, vol.18
, pp. 389-392
-
-
Purton, J.1
Jones, R.2
Heggie, M.3
Oberg, S.4
Catlow, C.R.A.5
-
51
-
-
0344468276
-
Potential docking sites and positions of hydrogen in high-pressure silicates
-
Ross NL, Gibbs GV, Rosso KM (2003) Potential docking sites and positions of hydrogen in high-pressure silicates Am Mineral 88(10):1452-1459
-
(2003)
Am Mineral
, vol.88
, Issue.10
, pp. 1452-1459
-
-
Ross, N.L.1
Gibbs, G.V.2
Rosso, K.M.3
-
52
-
-
33749612351
-
Analytical methods for measuring water in nominally anhydrous minerals
-
Rossman GR (2006) Analytical methods for measuring water in nominally anhydrous minerals. Rev Mineral Geochem 62:1-28
-
(2006)
Rev Mineral Geochem
, vol.62
, pp. 1-28
-
-
Rossman, G.R.1
-
53
-
-
0022011632
-
Theoretical studies of protons in sodium hydroxide
-
Saul P, Catlow CRA, Kendrick J (1985) Theoretical studies of protons in sodium hydroxide. Philos Mag B 51: 107-117
-
(1985)
Philos Mag B
, vol.51
, pp. 107-117
-
-
Saul, P.1
Catlow, C.R.A.2
Kendrick, J.3
-
54
-
-
0001683694
-
Bridging hydroxyl groups in zeolitic catalysts: A computer simulation study
-
Schröder KP, Sauer J, Leslie M, Catlow CRA, Thomas JM (1992) Bridging hydroxyl groups in zeolitic catalysts: a computer simulation study. Chem Phys Lett 188:320-325
-
(1992)
Chem Phys Lett
, vol.188
, pp. 320-325
-
-
Schröder, K.P.1
Sauer, J.2
Leslie, M.3
Catlow, C.R.A.4
Thomas, J.M.5
-
55
-
-
0037171005
-
First-principles simulation: Ideas, illustrations and the CASTEP code
-
Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clarke SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Cond Matter 14:2717-2743
-
(2002)
J Phys Cond Matter
, vol.14
, pp. 2717-2743
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clarke, S.J.6
Payne, M.C.7
-
56
-
-
0025682613
-
Hydroxide in pyroxene: Variations in the natural environment
-
Skogby H, Bell DR, Rossman GR (1990) Hydroxide in pyroxene: variations in the natural environment. Am Mineral 75:764-774
-
(1990)
Am Mineral
, vol.75
, pp. 764-774
-
-
Skogby, H.1
Bell, D.R.2
Rossman, G.R.3
-
57
-
-
0023476862
-
4: A potential host for water in the mantle?
-
4: a potential host for water in the mantle? Am Mineral 72:1051-1055
-
(1987)
Am Mineral
, vol.72
, pp. 1051-1055
-
-
Smyth, J.R.1
-
58
-
-
0000456388
-
4): An ocean in the Earth's interior?
-
4): an ocean in the Earth's interior? Am Mineral 79:1021-1024
-
(1994)
Am Mineral
, vol.79
, pp. 1021-1024
-
-
Smyth, J.R.1
-
61
-
-
0000016258
-
Study of the water octamer using the polarization model of molecular interactions
-
Stillinger FH, David CW (1980) Study of the water octamer using the polarization model of molecular interactions. J Chem Phys 73:3384-3389
-
(1980)
J Chem Phys
, vol.73
, pp. 3384-3389
-
-
Stillinger, F.H.1
David, C.W.2
-
63
-
-
0344719126
-
The properties of iron under core conditions from first principles calculations
-
Vocadlo L, Alfe D, Gillan MJ, Price GD (2003) The properties of iron under core conditions from first principles calculations. Phys Earth Planet Ints 140:101-125
-
(2003)
Phys Earth Planet Ints
, vol.140
, pp. 101-125
-
-
Vocadlo, L.1
Alfe, D.2
Gillan, M.J.3
Price, G.D.4
-
64
-
-
0345375427
-
A computational study of oxygen diffusion in olivine
-
Walker AM, Wright K, Slater B (2003) A computational study of oxygen diffusion in olivine. Phys Chem Minerals 30:536-545
-
(2003)
Phys Chem Minerals
, vol.30
, pp. 536-545
-
-
Walker, A.M.1
Wright, K.2
Slater, B.3
-
65
-
-
25444499689
-
Atomic scale modeling of the cores of dislocations in complex materials part 2: Applications
-
Walker AM, Slater B, Gale JD, Wright K (2005) Atomic scale modeling of the cores of dislocations in complex materials part 2: applications, Phys Chem Chem Phys 7(17):3235-3242
-
(2005)
Phys Chem Chem Phys
, vol.7
, Issue.17
, pp. 3235-3242
-
-
Walker, A.M.1
Slater, B.2
Gale, J.D.3
Wright, K.4
-
67
-
-
0028255550
-
Energetics and structure of the hydrogamet defect in grossular: A computer simulation study
-
Wright K, Freer R, Catlow CRA (1994) Energetics and structure of the hydrogamet defect in grossular: A computer simulation study. Phys Chem Minerals 20:500-504
-
(1994)
Phys Chem Minerals
, vol.20
, pp. 500-504
-
-
Wright, K.1
Freer, R.2
Catlow, C.R.A.3
-
68
-
-
0028322775
-
A computer simulation study of OH defects in olivine
-
Wright K, Catlow CRA (1994)A computer simulation study of OH defects in olivine. Phys Chem Minerals 20: 515-518
-
(1994)
Phys Chem Minerals
, vol.20
, pp. 515-518
-
-
Wright, K.1
Catlow, C.R.A.2
-
69
-
-
0029750251
-
Calculations on the energetics of water dissolution in wadsleyite
-
Wright K, Carlow CRA (1996) Calculations on the energetics of water dissolution in wadsleyite. Phys Chem Minerals 23:38-41
-
(1996)
Phys Chem Minerals
, vol.23
, pp. 38-41
-
-
Wright, K.1
Carlow, C.R.A.2
-
71
-
-
0036060681
-
Impurities and non-stoichiometry in the bulk and on the (10-14) surface of dolomite
-
Wright K, Cygan RT, Slater B (2002) Impurities and non-stoichiometry in the bulk and on the (10-14) surface of dolomite. Geochimica Cosmochim Acta 66:2541-2546
-
(2002)
Geochimica Cosmochim Acta
, vol.66
, pp. 2541-2546
-
-
Wright, K.1
Cygan, R.T.2
Slater, B.3
-
72
-
-
42749106775
-
Interatomic potentials for the simulation of the zinc-blende and Wurtzite forms of ZnS and CdS: Bulk structure, properties and phase stability
-
Wright K, Gale JD (2004) Interatomic potentials for the simulation of the zinc-blende and Wurtzite forms of ZnS and CdS: Bulk structure, properties and phase stability. Phys Rev B 70:03521
-
(2004)
Phys Rev B
, vol.70
, pp. 03521
-
-
Wright, K.1
Gale, J.D.2
|