-
1
-
-
0001475454
-
Toward reliable density functional methods without adjustable parameters: the PBE0 model
-
Adamo C., and Barone V. Toward reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys. 110 (1999) 6158-6170
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158-6170
-
-
Adamo, C.1
Barone, V.2
-
2
-
-
34548606851
-
Temperature and composition of the Earth's core
-
Alfè D., Gillan M.J., and Price G.D. Temperature and composition of the Earth's core. Contemp. Phys. 48 (2007) 63-80
-
(2007)
Contemp. Phys.
, vol.48
, pp. 63-80
-
-
Alfè, D.1
Gillan, M.J.2
Price, G.D.3
-
3
-
-
0035148223
-
Ab initio calculation of phase diagrams of ceramics and minerals
-
Allan N.L., Barrera G.D., Lavrentiev M.Y., Todorov I.T., and Purton J.A. Ab initio calculation of phase diagrams of ceramics and minerals. J. Mater. Chem. 11 (2001) 63-68
-
(2001)
J. Mater. Chem.
, vol.11
, pp. 63-68
-
-
Allan, N.L.1
Barrera, G.D.2
Lavrentiev, M.Y.3
Todorov, I.T.4
Purton, J.A.5
-
4
-
-
0242380741
-
Atomistic simulation of mineral-melt trace-element partitioning
-
Allan N.L., Du Z.M., Lavrentiev M.Y., Blundy J.D., Purton J.A., and van Westrenen W. Atomistic simulation of mineral-melt trace-element partitioning. Phys. Earth Planet. Interiors 139 (2003) 93-111
-
(2003)
Phys. Earth Planet. Interiors
, vol.139
, pp. 93-111
-
-
Allan, N.L.1
Du, Z.M.2
Lavrentiev, M.Y.3
Blundy, J.D.4
Purton, J.A.5
van Westrenen, W.6
-
5
-
-
13144289790
-
REE controls in ultramafic hosted MOR hydrothermal systems: An experimental study at elevated temperature and pressure
-
Allen D.E., and Seyfried W.E. REE controls in ultramafic hosted MOR hydrothermal systems: An experimental study at elevated temperature and pressure. Geochim. Cosmochim. Acta 69 (2005) 675-683
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 675-683
-
-
Allen, D.E.1
Seyfried, W.E.2
-
6
-
-
0034614880
-
Coordination chemistry of trivalent lanthanide and actinide ions in dilute and concentrated chloride solutions
-
Allen P.G., Bucher J.J., Shuh D.K., Edelstein N.M., and Craig I. Coordination chemistry of trivalent lanthanide and actinide ions in dilute and concentrated chloride solutions. Inorg. Chem. 39 (2000) 595-601
-
(2000)
Inorg. Chem.
, vol.39
, pp. 595-601
-
-
Allen, P.G.1
Bucher, J.J.2
Shuh, D.K.3
Edelstein, N.M.4
Craig, I.5
-
7
-
-
0032495626
-
Identification and treatment of internal rotation in normal mode vibrational analysis
-
Ayala P.Y., and Schlegel H.B. Identification and treatment of internal rotation in normal mode vibrational analysis. J. Chem. Phys. 108 (1998) 2314-2325
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 2314-2325
-
-
Ayala, P.Y.1
Schlegel, H.B.2
-
8
-
-
84961981991
-
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
-
Barone V., Cossi M., and Tomasi J. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. J. Chem. Phys. 107 (1997) 3210-3221
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 3210-3221
-
-
Barone, V.1
Cossi, M.2
Tomasi, J.3
-
9
-
-
0000189651
-
Density-functional thermochemistry 3. The role of exact exchange
-
Becke A.D. Density-functional thermochemistry 3. The role of exact exchange. J. Chem. Phys. 98 (1993) 5648-5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
10
-
-
84890021933
-
Calculation of small molecular interactions by differences of separate total energies - some procedures with reduced errors
-
Boys S.F., and Bernardi F. Calculation of small molecular interactions by differences of separate total energies - some procedures with reduced errors. Mol. Phys. 19 (1970) 553
-
(1970)
Mol. Phys.
, vol.19
, pp. 553
-
-
Boys, S.F.1
Bernardi, F.2
-
11
-
-
0001735639
-
Lanthanide thermodynamic predictions 6. Thermodynamics of gas-phase ions and revised enthalpy equations for solids at 298.15 K
-
Bratsch S.G., and Lagowski J.J. Lanthanide thermodynamic predictions 6. Thermodynamics of gas-phase ions and revised enthalpy equations for solids at 298.15 K. J. Phys. Chem. 89 (1985) 3310-3316
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 3310-3316
-
-
Bratsch, S.G.1
Lagowski, J.J.2
-
12
-
-
1842542481
-
+ aquo ions and standard electrode-potentials at 298.15 K
-
+ aquo ions and standard electrode-potentials at 298.15 K. J. Phys. Chem. 89 (1985) 3317-3319
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 3317-3319
-
-
Bratsch, S.G.1
Lagowski, J.J.2
-
13
-
-
0038680228
-
The 'zero charge' partitioning behaviour of noble gases during mantle melting
-
Brooker R.A., Du Z., Blundy J.D., Kelley S.P., Allan N.L., Wood B.J., Chamorro E.M., Wartho J.A., and Purton J.A. The 'zero charge' partitioning behaviour of noble gases during mantle melting. Nature 423 (2003) 738-741
-
(2003)
Nature
, vol.423
, pp. 738-741
-
-
Brooker, R.A.1
Du, Z.2
Blundy, J.D.3
Kelley, S.P.4
Allan, N.L.5
Wood, B.J.6
Chamorro, E.M.7
Wartho, J.A.8
Purton, J.A.9
-
14
-
-
0023104304
-
Rare-earth element complexation by carbonate and oxalate ions
-
Cantrell K.J., and Byrne R.H. Rare-earth element complexation by carbonate and oxalate ions. Geochim. Cosmochim. Acta 51 (1987) 597-605
-
(1987)
Geochim. Cosmochim. Acta
, vol.51
, pp. 597-605
-
-
Cantrell, K.J.1
Byrne, R.H.2
-
15
-
-
18444404312
-
Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects
-
Clavaguera C., Pollet R., Soudan J.M., Brenner V., and Dognon J.P. Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects. J. Phys. Chem. B 109 (2005) 7614-7616
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 7614-7616
-
-
Clavaguera, C.1
Pollet, R.2
Soudan, J.M.3
Brenner, V.4
Dognon, J.P.5
-
20
-
-
0034710412
-
Extension of computational chemistry to the study of lanthanide(III) ions in aqueous solution: Implementation and validation of a continuum solvent approach
-
Cosentino U., Villa A., Pitea D., Moro G., and Barone V. Extension of computational chemistry to the study of lanthanide(III) ions in aqueous solution: Implementation and validation of a continuum solvent approach. J. Phys. Chem. B 104 (2000) 8001-8007
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 8001-8007
-
-
Cosentino, U.1
Villa, A.2
Pitea, D.3
Moro, G.4
Barone, V.5
-
21
-
-
84961974961
-
Analytical second derivatives of the free energy in solution by polarizable continuum models
-
Cossi M., and Barone V. Analytical second derivatives of the free energy in solution by polarizable continuum models. J. Chem. Phys. 109 (1998) 6246-6254
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 6246-6254
-
-
Cossi, M.1
Barone, V.2
-
22
-
-
0032502372
-
Ab initio study of ionic solutions by a polarizable continuum dielectric model
-
Cossi M., Barone V., Mennucci B., and Tomasi J. Ab initio study of ionic solutions by a polarizable continuum dielectric model. Chem. Phys. Lett. 286 (1998) 253-260
-
(1998)
Chem. Phys. Lett.
, vol.286
, pp. 253-260
-
-
Cossi, M.1
Barone, V.2
Mennucci, B.3
Tomasi, J.4
-
23
-
-
84961986752
-
New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
-
Cossi M., Scalmani G., Rega N., and Barone V. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J. Chem. Phys. 117 (2002) 43-54
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
24
-
-
0000684687
-
O-17 Nuclear magnetic-resonance kinetic-study of water exchange on the lanthanide(III) aqua ions
-
Cossy C., Helm L., and Merbach A.E. O-17 Nuclear magnetic-resonance kinetic-study of water exchange on the lanthanide(III) aqua ions. Inorg. Chem. 27 (1988) 1973-1979
-
(1988)
Inorg. Chem.
, vol.27
, pp. 1973-1979
-
-
Cossy, C.1
Helm, L.2
Merbach, A.E.3
-
25
-
-
0000221380
-
General parameterized SCF model for free-energies of solvation in aqueous solution
-
Cramer C.J., and Truhlar D.G. General parameterized SCF model for free-energies of solvation in aqueous solution. J. Am. Chem. Soc. 113 (1991) 8305-8311
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 8305-8311
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
26
-
-
0002077637
-
Geometry optimization by direct inversion in the iterative subspace
-
Csaszar P., and Pulay P. Geometry optimization by direct inversion in the iterative subspace. J. Mol. Struct. 114 (1984) 31-34
-
(1984)
J. Mol. Struct.
, vol.114
, pp. 31-34
-
-
Csaszar, P.1
Pulay, P.2
-
27
-
-
84962439423
-
Electrostatic component of solvation: comparison of SCRF continuum models
-
Curutchet C., Cramer C.J., Truhlar D.G., Ruiz-Lopez M.F., Rinaldi D., Orozco M., and Luque F.J. Electrostatic component of solvation: comparison of SCRF continuum models. J. Comput. Chem. 24 (2003) 284-297
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 284-297
-
-
Curutchet, C.1
Cramer, C.J.2
Truhlar, D.G.3
Ruiz-Lopez, M.F.4
Rinaldi, D.5
Orozco, M.6
Luque, F.J.7
-
28
-
-
36849115659
-
Self-consistent molecular-orbital methods .9. Extended gaussian-type basis for molecular-orbital studies of organic molecules
-
Ditchfield R., Hehre W.J., and Pople J.A. Self-consistent molecular-orbital methods .9. Extended gaussian-type basis for molecular-orbital studies of organic molecules. J. Chem. Phys. 54 (1971) 724
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
29
-
-
66149176135
-
Relativistic energy-adjusted ab initio pseudopotentials for quantum chemical calculations of heavy-element compounds
-
33-Phys
-
Dolg M. Relativistic energy-adjusted ab initio pseudopotentials for quantum chemical calculations of heavy-element compounds. Abstr. Papers Am. Chem. Soc. 205 (1993) 33-Phys
-
(1993)
Abstr. Papers Am. Chem. Soc.
, vol.205
-
-
Dolg, M.1
-
30
-
-
36549093888
-
Energy-adjusted ab initio pseudopotentials for the rare-earth elements
-
Dolg M., Stoll H., and Preuss H. Energy-adjusted ab initio pseudopotentials for the rare-earth elements. J. Chem. Phys. 90 (1989) 1730-1734
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1730-1734
-
-
Dolg, M.1
Stoll, H.2
Preuss, H.3
-
31
-
-
0032872874
-
Yttrium and rare earth elements in fluids from various deep-sea hydrothermal systems
-
Douville E., Bienvenu P., Charlou J.L., Donval J.P., Fouquet Y., Appriou P., and Gamo T. Yttrium and rare earth elements in fluids from various deep-sea hydrothermal systems. Geochim. Cosmochim. Acta 63 (1999) 627-643
-
(1999)
Geochim. Cosmochim. Acta
, vol.63
, pp. 627-643
-
-
Douville, E.1
Bienvenu, P.2
Charlou, J.L.3
Donval, J.P.4
Fouquet, Y.5
Appriou, P.6
Gamo, T.7
-
32
-
-
37549016758
-
Atomistic simulation of the mechanisms of noble gas incorporation in minerals
-
Du Z., Allan N.L., Blundy J.D., Purton J.A., and Brooker R.A. Atomistic simulation of the mechanisms of noble gas incorporation in minerals. Geochim. Cosmochim. Acta 72 (2008) 554-573
-
(2008)
Geochim. Cosmochim. Acta
, vol.72
, pp. 554-573
-
-
Du, Z.1
Allan, N.L.2
Blundy, J.D.3
Purton, J.A.4
Brooker, R.A.5
-
34
-
-
42149118408
-
A dynamic model to explain hydration behaviour along the lanthanide series
-
Duvail M., Spezia R., and Vitorge P. A dynamic model to explain hydration behaviour along the lanthanide series. Chemphyschem 9 (2008) 693-696
-
(2008)
Chemphyschem
, vol.9
, pp. 693-696
-
-
Duvail, M.1
Spezia, R.2
Vitorge, P.3
-
35
-
-
0037994102
-
Molecular orbital and DFT studies on water exchange mechanisms of metal ions
-
Erras-Hanauer H., Clark T., and van Eldik R. Molecular orbital and DFT studies on water exchange mechanisms of metal ions. Coordin. Chem. Rev. 238 (2003) 233-253
-
(2003)
Coordin. Chem. Rev.
, vol.238
, pp. 233-253
-
-
Erras-Hanauer, H.1
Clark, T.2
van Eldik, R.3
-
36
-
-
0001039063
-
Methods for optimizing large molecules. II. Quadratic search
-
Farkas O., and Schlegel H.B. Methods for optimizing large molecules. II. Quadratic search. J. Chem. Phys. 111 (1999) 10806-10814
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 10806-10814
-
-
Farkas, O.1
Schlegel, H.B.2
-
37
-
-
0039377478
-
A formulation for the static permittivity of water and steam at temperatures from 238 K to 873 K at pressures up to 1200 MPa, including derivatives and Debye-Huckel coefficients
-
Fernandez D.P., Goodwin A.R.H., Lemmon E.W., Sengers J.M.H.L., and Williams R.C. A formulation for the static permittivity of water and steam at temperatures from 238 K to 873 K at pressures up to 1200 MPa, including derivatives and Debye-Huckel coefficients. J. Phys. Chem. Ref. Data 26 (1997) 1125-1166
-
(1997)
J. Phys. Chem. Ref. Data
, vol.26
, pp. 1125-1166
-
-
Fernandez, D.P.1
Goodwin, A.R.H.2
Lemmon, E.W.3
Sengers, J.M.H.L.4
Williams, R.C.5
-
38
-
-
0035828375
-
A study of aqueous solutions of lanthanide ions by molecular dynamics simulation with ab initio effective pair potentials
-
Floris F.M., and Tani A. A study of aqueous solutions of lanthanide ions by molecular dynamics simulation with ab initio effective pair potentials. J. Chem. Phys. 115 (2001) 4750-4765
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4750-4765
-
-
Floris, F.M.1
Tani, A.2
-
39
-
-
84962373613
-
Free-energies and structures of hydrated cations, based on effective pair potentials
-
Floris F., Persico M., Tani A., and Tomasi J. Free-energies and structures of hydrated cations, based on effective pair potentials. Chem. Phys. 195 (1995) 207-220
-
(1995)
Chem. Phys.
, vol.195
, pp. 207-220
-
-
Floris, F.1
Persico, M.2
Tani, A.3
Tomasi, J.4
-
40
-
-
15744375697
-
-
Gaussian Inc., Wallingford CT
-
Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M.E.M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03W Revision D.01 (2005), Gaussian Inc., Wallingford CT
-
(2005)
Gaussian 03W Revision D.01
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.E.M.21
Toyota, K.22
Fukuda, R.23
Hasegawa, J.24
Ishida, M.25
Nakajima, T.26
Honda, Y.27
Kitao, O.28
Nakai, H.29
Klene, M.30
Li, X.31
Knox, J.E.32
Hratchian, H.P.33
Cross, J.B.34
Bakken, V.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
41
-
-
0030439529
-
The aqueous geochemistry of the rare earth elements and yttrium. 6. Stability of neodymium chloride complexes from 25 to 300 °C
-
Gammons C.H., Wood S.A., and WilliamsJones A.E. The aqueous geochemistry of the rare earth elements and yttrium. 6. Stability of neodymium chloride complexes from 25 to 300 °C. Geochim. Cosmochim. Acta 60 (1996) 4615-4630
-
(1996)
Geochim. Cosmochim. Acta
, vol.60
, pp. 4615-4630
-
-
Gammons, C.H.1
Wood, S.A.2
WilliamsJones, A.E.3
-
42
-
-
0002678933
-
-
The Geochemical Society, Special Publication
-
Gammons C.H., Wood S.A., and Li Y. Complexation of the rare earth elements with aqueous chloride at 200 and 300 °C and saturated water vapor pressure, Water-Rock Interactions, Ore Deposits, and Environmental Geochemistry: A Tribute to David A Crerar (2002), The Geochemical Society, Special Publication
-
(2002)
Complexation of the rare earth elements with aqueous chloride at 200 and 300 °C and saturated water vapor pressure, Water-Rock Interactions, Ore Deposits, and Environmental Geochemistry: A Tribute to David A Crerar
-
-
Gammons, C.H.1
Wood, S.A.2
Li, Y.3
-
43
-
-
33746595816
-
First-principles modelling of earth and planetary materials at high pressures and temperatures
-
Gillan M.J., Alfe D., Brodholt J., Vocadlo L., and Price G.D. First-principles modelling of earth and planetary materials at high pressures and temperatures. Rep. Prog. Phys. 69 (2006) 2365-2441
-
(2006)
Rep. Prog. Phys.
, vol.69
, pp. 2365-2441
-
-
Gillan, M.J.1
Alfe, D.2
Brodholt, J.3
Vocadlo, L.4
Price, G.D.5
-
45
-
-
0029544059
-
Rare-earth elements in hydrothermal systems - estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare-earth elements at high-pressures and temperatures
-
Haas J.R., Shock E.L., and Sassani D.C. Rare-earth elements in hydrothermal systems - estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare-earth elements at high-pressures and temperatures. Geochim. Cosmochim. Acta 59 (1995) 4329-4350
-
(1995)
Geochim. Cosmochim. Acta
, vol.59
, pp. 4329-4350
-
-
Haas, J.R.1
Shock, E.L.2
Sassani, D.C.3
-
49
-
-
33748545144
-
Influence of polarization functions on molecular-orbital hydrogenation energies
-
Harihara P.C., and Pople J.A. Influence of polarization functions on molecular-orbital hydrogenation energies. Theor. Chim. Acta 28 (1973) 213-222
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213-222
-
-
Harihara, P.C.1
Pople, J.A.2
-
50
-
-
25844501659
-
Uncertainties in scaling factors for ab initio vibrational frequencies
-
Irikura K.K., Johnson R.D., and Kacker R.N. Uncertainties in scaling factors for ab initio vibrational frequencies. J. Phys. Chem. A 109 (2005) 8430-8437
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 8430-8437
-
-
Irikura, K.K.1
Johnson, R.D.2
Kacker, R.N.3
-
51
-
-
33748607155
-
Strong and weak solvation steric effects on lanthanoid(III) ions in N,N-dimethylformamide-N,N-dimethylacetamide mixtures
-
Ishiguro S., Umebayashi Y., Kato K., Takahashi R., and Ozutsumi K. Strong and weak solvation steric effects on lanthanoid(III) ions in N,N-dimethylformamide-N,N-dimethylacetamide mixtures. J. Chem. Soc. Faraday Trans. 94 (1998) 3607-3612
-
(1998)
J. Chem. Soc. Faraday Trans.
, vol.94
, pp. 3607-3612
-
-
Ishiguro, S.1
Umebayashi, Y.2
Kato, K.3
Takahashi, R.4
Ozutsumi, K.5
-
53
-
-
34848838311
-
First-principles simulations of liquid silica: structural and dynamical behavior at high pressure
-
Karki B.B., Bhattarai D., and Stixrude L. First-principles simulations of liquid silica: structural and dynamical behavior at high pressure. Phys. Rev. B (2007) 76
-
(2007)
Phys. Rev. B
, pp. 76
-
-
Karki, B.B.1
Bhattarai, D.2
Stixrude, L.3
-
54
-
-
0000690880
-
Constraints from partitioning experiments on the composition of subduction-zone fluids
-
Keppler H. Constraints from partitioning experiments on the composition of subduction-zone fluids. Nature 380 (1996) 237-240
-
(1996)
Nature
, vol.380
, pp. 237-240
-
-
Keppler, H.1
-
55
-
-
27144508842
-
Trace element signature of subduction-zone fluids, melts and supercritical liquids at 120-180 km depth
-
Kessel R., Schmidt M.W., Ulmer P., and Pettke T. Trace element signature of subduction-zone fluids, melts and supercritical liquids at 120-180 km depth. Nature 437 (2005) 724-727
-
(2005)
Nature
, vol.437
, pp. 724-727
-
-
Kessel, R.1
Schmidt, M.W.2
Ulmer, P.3
Pettke, T.4
-
56
-
-
40349084113
-
2O-saturated melting of basalt with implications for subduction zone chemical fluxes
-
2O-saturated melting of basalt with implications for subduction zone chemical fluxes. J. Petrol. 49 (2008) 523-553
-
(2008)
J. Petrol.
, vol.49
, pp. 523-553
-
-
Klimm, K.1
Blundy, J.D.2
Green, T.H.3
-
57
-
-
0000419771
-
Molecular-dynamics simulation study of lanthanide ions Ln(3+) in aqueous solution including water polarization - change in coordination number from 9 to 8 along the series
-
Kowall T., Foglia F., Helm L., and Merbach A.E. Molecular-dynamics simulation study of lanthanide ions Ln(3+) in aqueous solution including water polarization - change in coordination number from 9 to 8 along the series. J. Am. Chem. Soc. 117 (1995) 3790-3799
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 3790-3799
-
-
Kowall, T.1
Foglia, F.2
Helm, L.3
Merbach, A.E.4
-
58
-
-
0031234170
-
Ab initio study of the lanthanide and actinide contraction
-
Kuchle W., Dolg M., and Stoll H. Ab initio study of the lanthanide and actinide contraction. J. Phys. Chem. A 101 (1997) 7128-7133
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 7128-7133
-
-
Kuchle, W.1
Dolg, M.2
Stoll, H.3
-
59
-
-
0037088353
-
A black-box self-consistent field convergence algorithm: one step closer
-
Kudin K.N., Scuseria G.E., and Cances E. A black-box self-consistent field convergence algorithm: one step closer. J. Chem. Phys. 116 (2002) 8255-8261
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 8255-8261
-
-
Kudin, K.N.1
Scuseria, G.E.2
Cances, E.3
-
61
-
-
0345491105
-
Development of the colle-salvetti correlation-energy formula into a functional of the electron-density
-
Lee C.T., Yang W.T., and Parr R.G. Development of the colle-salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 37 (1988) 785-789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.T.1
Yang, W.T.2
Parr, R.G.3
-
62
-
-
0034311172
-
The ionic strength dependence of rare earth and yttrium fluoride complexation at 25 degrees C
-
Luo Y.R., and Byrne R.H. The ionic strength dependence of rare earth and yttrium fluoride complexation at 25 degrees C. J. Solution Chem. 29 (2000) 1089-1099
-
(2000)
J. Solution Chem.
, vol.29
, pp. 1089-1099
-
-
Luo, Y.R.1
Byrne, R.H.2
-
63
-
-
7544219878
-
Effects of temperature and ionic strength on the stabilities of the first and second fluoride complexes of yttrium and the rare earth elements
-
Luo Y.X., and Millero F.J. Effects of temperature and ionic strength on the stabilities of the first and second fluoride complexes of yttrium and the rare earth elements. Geochim. Cosmochim. Acta 68 (2004) 4301-4308
-
(2004)
Geochim. Cosmochim. Acta
, vol.68
, pp. 4301-4308
-
-
Luo, Y.X.1
Millero, F.J.2
-
64
-
-
2942633034
-
The chemistry of subduction-zone fluids
-
Manning C.E. The chemistry of subduction-zone fluids. Earth Planet. Sci. Lett. 223 (2004) 1-16
-
(2004)
Earth Planet. Sci. Lett.
, vol.223
, pp. 1-16
-
-
Manning, C.E.1
-
65
-
-
0003930168
-
-
Wiley, Chichester, New York
-
Marcus Y. Ion Solvation (1985), Wiley, Chichester, New York
-
(1985)
Ion Solvation
-
-
Marcus, Y.1
-
66
-
-
34247168977
-
On the formation and structure of rare-earth element complexes in aqueous solutions under hydrothermal conditions with new data on gadolinium aqua and chloro complexes
-
Mayanovic R.A., Anderson A.J., Bassett W.A., and Chou I.M. On the formation and structure of rare-earth element complexes in aqueous solutions under hydrothermal conditions with new data on gadolinium aqua and chloro complexes. Chem. Geol. 239 (2007) 266-283
-
(2007)
Chem. Geol.
, vol.239
, pp. 266-283
-
-
Mayanovic, R.A.1
Anderson, A.J.2
Bassett, W.A.3
Chou, I.M.4
-
67
-
-
84961979198
-
Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries
-
Mennucci B., and Tomasi J. Continuum solvation models: a new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 106 (1997) 5151-5158
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 5151-5158
-
-
Mennucci, B.1
Tomasi, J.2
-
68
-
-
0038596731
-
Results obtained with the correlation-energy density functionals of Becke and Lee, Yang and Parr
-
Miehlich B., Savin A., Stoll H., and Preuss H. Results obtained with the correlation-energy density functionals of Becke and Lee, Yang and Parr. Chem. Phys. Lett. 157 (1989) 200-206
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200-206
-
-
Miehlich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
69
-
-
0037115301
-
A spectrophotometric study of neodymium(III) complexation in chloride solutions
-
Migdisov A.A., and Williams-Jones A.E. A spectrophotometric study of neodymium(III) complexation in chloride solutions. Geochim. Cosmochim. Acta 66 (2002) 4311-4323
-
(2002)
Geochim. Cosmochim. Acta
, vol.66
, pp. 4311-4323
-
-
Migdisov, A.A.1
Williams-Jones, A.E.2
-
70
-
-
34249657983
-
An experimental study of the solubility and speciation of neodymium (III) fluoride in F-bearing aqueous solutions
-
Migdisov A.A., and Williams-Jones A.E. An experimental study of the solubility and speciation of neodymium (III) fluoride in F-bearing aqueous solutions. Geochim. Cosmochim. Acta 71 (2007) 3056-3069
-
(2007)
Geochim. Cosmochim. Acta
, vol.71
, pp. 3056-3069
-
-
Migdisov, A.A.1
Williams-Jones, A.E.2
-
72
-
-
42549110417
-
Hydrous silicate melt at high pressure
-
Mookherjee M., Stixrude L., and Karki B. Hydrous silicate melt at high pressure. Nature 452 (2008) 983-986
-
(2008)
Nature
, vol.452
, pp. 983-986
-
-
Mookherjee, M.1
Stixrude, L.2
Karki, B.3
-
73
-
-
0033830953
-
2 solutions at deep crust-upper mantle pressures and temperatures: 2-15 kbar and 500-900 °C
-
2 solutions at deep crust-upper mantle pressures and temperatures: 2-15 kbar and 500-900 °C. Geochim. Cosmochim. Acta 64 (2000) 2993-3005
-
(2000)
Geochim. Cosmochim. Acta
, vol.64
, pp. 2993-3005
-
-
Newton, R.C.1
Manning, C.E.2
-
74
-
-
33750548263
-
2O-NaCl solutions at 800 °C and 10 kbar: interaction of simple minerals with brines at high pressure and temperature
-
2O-NaCl solutions at 800 °C and 10 kbar: interaction of simple minerals with brines at high pressure and temperature. Geochim. Cosmochim. Acta 70 (2006) 5571-5582
-
(2006)
Geochim. Cosmochim. Acta
, vol.70
, pp. 5571-5582
-
-
Newton, R.C.1
Manning, C.E.2
-
76
-
-
3343022873
-
3 in Earth's D'' layer
-
3 in Earth's D'' layer. Nature 430 (2004) 445-448
-
(2004)
Nature
, vol.430
, pp. 445-448
-
-
Oganov, A.R.1
Ono, S.2
-
77
-
-
0142025560
-
Structure and dynamics of hydrated ions
-
Ohtaki H., and Radnai T. Structure and dynamics of hydrated ions. Chem. Rev. 93 (1993) 1157-1204
-
(1993)
Chem. Rev.
, vol.93
, pp. 1157-1204
-
-
Ohtaki, H.1
Radnai, T.2
-
79
-
-
0033615609
-
Seismic consequences of warm versus cool subduction metamorphism: Examples from southwest and northeast Japan
-
Peacock S.M., and Wang K. Seismic consequences of warm versus cool subduction metamorphism: Examples from southwest and northeast Japan. Science 286 (1999) 937-939
-
(1999)
Science
, vol.286
, pp. 937-939
-
-
Peacock, S.M.1
Wang, K.2
-
80
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
81
-
-
2842565972
-
Generalized gradient approximation for the exchange-correlation hole of a many-electron system
-
Perdew J.P., Burke K., and Wang Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 54 (1996) 16533-16539
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16533-16539
-
-
Perdew, J.P.1
Burke, K.2
Wang, Y.3
-
83
-
-
12144263355
-
First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism
-
Pohlmann M., Benoit M., and Kob W. First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism. Phys. Rev. B 70 (2004)
-
(2004)
Phys. Rev. B
, vol.70
-
-
Pohlmann, M.1
Benoit, M.2
Kob, W.3
-
84
-
-
13144286417
-
Effect of melt composition on the partitioning of trace elements between titanite and silicate melt
-
Prowatke S., and Klemme S. Effect of melt composition on the partitioning of trace elements between titanite and silicate melt. Geochim. Cosmochim. Acta 69 (2005) 695-709
-
(2005)
Geochim. Cosmochim. Acta
, vol.69
, pp. 695-709
-
-
Prowatke, S.1
Klemme, S.2
-
85
-
-
44349162071
-
Improved SCF convergence acceleration
-
Pulay P. Improved SCF convergence acceleration. J. Comput. Chem. 3 (1982) 556-560
-
(1982)
J. Comput. Chem.
, vol.3
, pp. 556-560
-
-
Pulay, P.1
-
86
-
-
0000498792
-
Isovalent trace element partitioning between minerals and melts: A computer simulation study
-
Purton J.A., Allan N.L., Blundy J.D., and Wasserman E.A. Isovalent trace element partitioning between minerals and melts: A computer simulation study. Geochim. Cosmochim. Acta 60 (1996) 4977-4987
-
(1996)
Geochim. Cosmochim. Acta
, vol.60
, pp. 4977-4987
-
-
Purton, J.A.1
Allan, N.L.2
Blundy, J.D.3
Wasserman, E.A.4
-
87
-
-
0031404818
-
Calculated solution energies of heterovalent cations in forsterite and diopside: Implications for trace element partitioning
-
Purton J.A., Allan N.L., and Blundy J.D. Calculated solution energies of heterovalent cations in forsterite and diopside: Implications for trace element partitioning. Geochim. Cosmochim. Acta 61 (1997) 3927-3936
-
(1997)
Geochim. Cosmochim. Acta
, vol.61
, pp. 3927-3936
-
-
Purton, J.A.1
Allan, N.L.2
Blundy, J.D.3
-
88
-
-
0033870869
-
Computer simulation of high-temperature, forsterite-melt partitioning
-
Purton J.A., Blundy J.D., and Allan N.L. Computer simulation of high-temperature, forsterite-melt partitioning. Am. Mineral. 85 (2000) 1087-1091
-
(2000)
Am. Mineral.
, vol.85
, pp. 1087-1091
-
-
Purton, J.A.1
Blundy, J.D.2
Allan, N.L.3
-
89
-
-
70350317455
-
Hydration and hydrolysis of lanthanides
-
eds. K. A. J. Gschneidner and L. Eyring, Elsevier, Amsterdam
-
Rizkalla, E. N., and Choppin, G. R. (1991) Hydration and hydrolysis of lanthanides. In Handbook on the physics and chemistry of rare earths (eds. K. A. J. Gschneidner and L. Eyring). Elsevier, Amsterdam.
-
(1991)
Handbook on the physics and chemistry of rare earths
-
-
Rizkalla, E.N.1
Choppin, G.R.2
-
90
-
-
70350316040
-
Lanthanides and actinides hydration and hydrolysis
-
eds. K. A. J. Gschneidner and L. Eyring, Elsevier, Amsterdam
-
Rizkalla, E. N. and Choppin, G. R. (1994) Lanthanides and actinides hydration and hydrolysis. In Handbook on the physics and chemistry of rare earths (eds. K. A. J. Gschneidner and L. Eyring). Elsevier, Amsterdam.
-
(1994)
Handbook on the physics and chemistry of rare earths
-
-
Rizkalla, E.N.1
Choppin, G.R.2
-
91
-
-
0000048923
-
Determination of stability constants for the mono- and difluoro-complexes of Y and the REE, using a cation-exchange resin and ICP-MS
-
Schijf J., and Byrne R.H. Determination of stability constants for the mono- and difluoro-complexes of Y and the REE, using a cation-exchange resin and ICP-MS. Polyhedron 18 (1999) 2839-2844
-
(1999)
Polyhedron
, vol.18
, pp. 2839-2844
-
-
Schijf, J.1
Byrne, R.H.2
-
92
-
-
33846315507
-
+ in Hydrothermal NaCl Brines: ab initio molecular dynamics and energetics
-
+ in Hydrothermal NaCl Brines: ab initio molecular dynamics and energetics. Geochim. Cosmochim. Acta 71 (2007) 714-722
-
(2007)
Geochim. Cosmochim. Acta
, vol.71
, pp. 714-722
-
-
Sherman, D.M.1
-
93
-
-
0000913618
-
Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Møller-Plesset, and density functional theory levels
-
Simon S., Duran M., and Dannenberg J.J. Effect of basis set superposition error on the water dimer surface calculated at Hartree-Fock, Møller-Plesset, and density functional theory levels. J. Phys. Chem. A 103 (1999) 1640-1643
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 1640-1643
-
-
Simon, S.1
Duran, M.2
Dannenberg, J.J.3
-
94
-
-
37149051278
-
Partitioning of trace elements among coexisting crystals, melt, and supercritical fluid during isobaric crystallization and melting
-
Spera F.J., Bohrson W.A., Till C.B., and Ghiorso M.S. Partitioning of trace elements among coexisting crystals, melt, and supercritical fluid during isobaric crystallization and melting. Am. Mineral. 92 (2007) 1881-1898
-
(2007)
Am. Mineral.
, vol.92
, pp. 1881-1898
-
-
Spera, F.J.1
Bohrson, W.A.2
Till, C.B.3
Ghiorso, M.S.4
-
95
-
-
21944433563
-
First results from a new experimental technique to determine fluid/solid trace element partition coefficients using diamond aggregate extraction traps
-
Stalder R., Foley S.F., Brey G.P., Forsythe L.M., and Horn I. First results from a new experimental technique to determine fluid/solid trace element partition coefficients using diamond aggregate extraction traps. Neues. Jb. Miner. Abh. 172 (1997) 117-132
-
(1997)
Neues. Jb. Miner. Abh.
, vol.172
, pp. 117-132
-
-
Stalder, R.1
Foley, S.F.2
Brey, G.P.3
Forsythe, L.M.4
Horn, I.5
-
96
-
-
0000952772
-
Mineral aqueous fluid partitioning of trace elements at 900-1200 °C and 3.0-5.7 GPa: new experimental data for garnet, clinopyroxene, and rutile, and implications for mantle metasomatism
-
Stalder R., Foley S.F., Brey G.P., and Horn I. Mineral aqueous fluid partitioning of trace elements at 900-1200 °C and 3.0-5.7 GPa: new experimental data for garnet, clinopyroxene, and rutile, and implications for mantle metasomatism. Geochim. Cosmochim. Acta 62 (1998) 1781-1801
-
(1998)
Geochim. Cosmochim. Acta
, vol.62
, pp. 1781-1801
-
-
Stalder, R.1
Foley, S.F.2
Brey, G.P.3
Horn, I.4
-
97
-
-
84962361532
-
Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules
-
Takano Y., and Houk K.N. Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules. J. Chem. Theor. Comput. 1 (2005) 70-77
-
(2005)
J. Chem. Theor. Comput.
, vol.1
, pp. 70-77
-
-
Takano, Y.1
Houk, K.N.2
-
98
-
-
34247277527
-
2O at high pressure and temperature and its implications for Al mobility in the deep crust and upper mantle
-
2O at high pressure and temperature and its implications for Al mobility in the deep crust and upper mantle. Chem. Geol. 240 (2007) 54-60
-
(2007)
Chem. Geol.
, vol.240
, pp. 54-60
-
-
Tropper, P.1
Manning, C.E.2
-
99
-
-
38649104815
-
2O at high pressure and temperature and its implications for Al mobility in the deep crust and upper mantle
-
2O at high pressure and temperature and its implications for Al mobility in the deep crust and upper mantle. Chem. Geol. 248 (2008) 114
-
(2008)
Chem. Geol.
, vol.248
, pp. 114
-
-
Tropper, P.1
Manning, C.E.2
-
101
-
-
35348930556
-
Quantifying garnet-melt trace element partitioning using lattice-strain theory: new crystal-chemical and thermodynamic constraints
-
van Westrenen W., and Draper D.S. Quantifying garnet-melt trace element partitioning using lattice-strain theory: new crystal-chemical and thermodynamic constraints. Contrib. Mineral. Petrol. 154 (2007) 717-730
-
(2007)
Contrib. Mineral. Petrol.
, vol.154
, pp. 717-730
-
-
van Westrenen, W.1
Draper, D.S.2
-
102
-
-
0034127953
-
Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data
-
van Westrenen W., Allan N.L., Blundy J.D., Purton J.A., and Wood B.J. Atomistic simulation of trace element incorporation into garnets - comparison with experimental garnet-melt partitioning data. Geochim. Cosmochim. Acta 64 (2000) 1629-1639
-
(2000)
Geochim. Cosmochim. Acta
, vol.64
, pp. 1629-1639
-
-
van Westrenen, W.1
Allan, N.L.2
Blundy, J.D.3
Purton, J.A.4
Wood, B.J.5
-
104
-
-
0034963453
-
Melting relations in hydrous systems revisited: application to metapelites, metagreywackes and metabasalts
-
Vielzeuf D., and Schmidt M.W. Melting relations in hydrous systems revisited: application to metapelites, metagreywackes and metabasalts. Contrib. Mineral. Petrol. 141 (2001) 251-267
-
(2001)
Contrib. Mineral. Petrol.
, vol.141
, pp. 251-267
-
-
Vielzeuf, D.1
Schmidt, M.W.2
-
105
-
-
0040463033
-
Ab initio free energy calculations on the polymorphs of iron at core conditions
-
Vocadlo L., Brodholt J., Alfe D., Gillan M.J., and Price G.D. Ab initio free energy calculations on the polymorphs of iron at core conditions. Phys. Earth Planet. Interiors 117 (2000) 123-137
-
(2000)
Phys. Earth Planet. Interiors
, vol.117
, pp. 123-137
-
-
Vocadlo, L.1
Brodholt, J.2
Alfe, D.3
Gillan, M.J.4
Price, G.D.5
-
106
-
-
0041523868
-
Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core
-
Vocadlo L., Alfe D., Gillan M.J., Wood I.G., Brodholt J.P., and Price G.D. Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core. Nature 424 (2003) 536-539
-
(2003)
Nature
, vol.424
, pp. 536-539
-
-
Vocadlo, L.1
Alfe, D.2
Gillan, M.J.3
Wood, I.G.4
Brodholt, J.P.5
Price, G.D.6
-
107
-
-
0036592296
-
The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use
-
Wagner W., and Pruss A. The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use. J. Phys. Chem. Ref. Data 31 (2002) 387-535
-
(2002)
J. Phys. Chem. Ref. Data
, vol.31
, pp. 387-535
-
-
Wagner, W.1
Pruss, A.2
-
108
-
-
0033827831
-
The IAPWS industrial formulation 1997 for the thermodynamic properties of water and steam
-
Wagner W., Cooper J.R., Dittmann A., Kijima J., Kretzschmar H.J., Kruse A., Mares R., Oguchi K., Sato H., Stocker I., Sifner O., Takaishi Y., Tanishita I., Trubenbach J., and Willkommen T. The IAPWS industrial formulation 1997 for the thermodynamic properties of water and steam. J. Eng. Gas Turb. Power Trans. Asme 122 (2000) 150-182
-
(2000)
J. Eng. Gas Turb. Power Trans. Asme
, vol.122
, pp. 150-182
-
-
Wagner, W.1
Cooper, J.R.2
Dittmann, A.3
Kijima, J.4
Kretzschmar, H.J.5
Kruse, A.6
Mares, R.7
Oguchi, K.8
Sato, H.9
Stocker, I.10
Sifner, O.11
Takaishi, Y.12
Tanishita, I.13
Trubenbach, J.14
Willkommen, T.15
-
109
-
-
0028838925
-
The static dielectric-constant of water at pressures up to 20 kbar and temperatures to 1273 K - experiment, simulations, and empirical equations
-
Wasserman E., Wood B., and Brodholt J. The static dielectric-constant of water at pressures up to 20 kbar and temperatures to 1273 K - experiment, simulations, and empirical equations. Geochim. Cosmochim. Acta 59 (1995) 1-6
-
(1995)
Geochim. Cosmochim. Acta
, vol.59
, pp. 1-6
-
-
Wasserman, E.1
Wood, B.2
Brodholt, J.3
-
110
-
-
0034071461
-
The genesis of hydrothermal fluorite-REE deposits in the Gallinas Mountains, New Mexico
-
Williams-Jones A.E., Samson I.M., and Olivo G.R. The genesis of hydrothermal fluorite-REE deposits in the Gallinas Mountains, New Mexico. Econ. Geol. Bull. Soc. Econ. Geol. 95 (2000) 327-341
-
(2000)
Econ. Geol. Bull. Soc. Econ. Geol.
, vol.95
, pp. 327-341
-
-
Williams-Jones, A.E.1
Samson, I.M.2
Olivo, G.R.3
-
112
-
-
0030570305
-
Vibrational frequency prediction using density functional theory
-
Wong M.W. Vibrational frequency prediction using density functional theory. Chem. Phys. Lett. 256 (1996) 391-399
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 391-399
-
-
Wong, M.W.1
-
113
-
-
0025204852
-
The aqueous geochemistry of the rare-earth elements and yttrium 1. Review of available low-temperature data for inorganic complexes and the inorganic REE speciation of natural-waters
-
Wood S.A. The aqueous geochemistry of the rare-earth elements and yttrium 1. Review of available low-temperature data for inorganic complexes and the inorganic REE speciation of natural-waters. Chem. Geol. 82 (1990) 159-186
-
(1990)
Chem. Geol.
, vol.82
, pp. 159-186
-
-
Wood, S.A.1
-
114
-
-
0025673127
-
The aqueous geochemistry of the rare-earth elements and yttrium 2. Theoretical predictions of speciation in hydrothermal solutions to 350 °C at saturation water-vapor pressure
-
Wood S.A. The aqueous geochemistry of the rare-earth elements and yttrium 2. Theoretical predictions of speciation in hydrothermal solutions to 350 °C at saturation water-vapor pressure. Chem. Geol. 88 (1990) 99-125
-
(1990)
Chem. Geol.
, vol.88
, pp. 99-125
-
-
Wood, S.A.1
-
115
-
-
0031371062
-
A predictive model for rare earth element partitioning between clinopyroxene and anhydrous silicate melt
-
Wood B.J., and Blundy J.D. A predictive model for rare earth element partitioning between clinopyroxene and anhydrous silicate melt. Contrib. Mineral. Petrol. 129 (1997) 166-181
-
(1997)
Contrib. Mineral. Petrol.
, vol.129
, pp. 166-181
-
-
Wood, B.J.1
Blundy, J.D.2
-
116
-
-
34548425045
-
Gadolinium (III) ion in liquid water: structure, dynamics, and magnetic interactions from first principles
-
Yazyev O.V., and Helm L. Gadolinium (III) ion in liquid water: structure, dynamics, and magnetic interactions from first principles. J. Chem. Phys. (2007) 127
-
(2007)
J. Chem. Phys.
, pp. 127
-
-
Yazyev, O.V.1
Helm, L.2
-
118
-
-
14944344456
-
Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation
-
Zhang Z.G., and Duan Z.H. Prediction of the PVT properties of water over wide range of temperatures and pressures from molecular dynamics simulation. Phys. Earth Planet. Interiors 149 (2005) 335-354
-
(2005)
Phys. Earth Planet. Interiors
, vol.149
, pp. 335-354
-
-
Zhang, Z.G.1
Duan, Z.H.2
|