-
2
-
-
4243553426
-
Density-functional exchange-energy approximation with correct asymptotic behavior
-
Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38:3098-3100.
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
3
-
-
36849137629
-
Calculation of equilibrium constants for isotopic exchange reactions
-
Bigeleisen J., Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:262-267.
-
(1947)
J. Chem. Phys.
, vol.15
, pp. 262-267
-
-
Bigeleisen, J.1
Mayer, M.G.2
-
4
-
-
0000207815
-
The crystal structure of a 3T lepidolite
-
Brown B.E. The crystal structure of a 3T lepidolite. Am. Mineral. 1978, 63:332-336.
-
(1978)
Am. Mineral.
, vol.63
, pp. 332-336
-
-
Brown, B.E.1
-
5
-
-
0000766028
-
High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, spodumene, and ureyite
-
Cameron M., Sueno S., Prewitt C.T., Papike J.J. High-temperature crystal chemistry of acmite, diopside, hedenbergite, jadeite, spodumene, and ureyite. Am. Mineral. 1973, 58:594-618.
-
(1973)
Am. Mineral.
, vol.58
, pp. 594-618
-
-
Cameron, M.1
Sueno, S.2
Prewitt, C.T.3
Papike, J.J.4
-
6
-
-
4243606192
-
Unified approach for molecular dynamics and density-functional theory
-
Car R., Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 1985, 55:2471.
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
7
-
-
34748864188
-
Equilibrium oxygen, hydrogen and carbon isotope fractionation factors applicable to geologic systems
-
Chacko T., Cole D.R., Horita J. Equilibrium oxygen, hydrogen and carbon isotope fractionation factors applicable to geologic systems. Rev. Mineral. Geochem. 2001, 43:1-81.
-
(2001)
Rev. Mineral. Geochem.
, vol.43
, pp. 1-81
-
-
Chacko, T.1
Cole, D.R.2
Horita, J.3
-
8
-
-
0036699098
-
Isothermal compression of staurolite: a single-crystal study sample: P=2.48GPa
-
Comodi P., Montagnoli M., Zanazzi P.F., Ballaran T.B. Isothermal compression of staurolite: a single-crystal study sample: P=2.48GPa. Am. Mineral. 2002, 87:1164-1171.
-
(2002)
Am. Mineral.
, vol.87
, pp. 1164-1171
-
-
Comodi, P.1
Montagnoli, M.2
Zanazzi, P.F.3
Ballaran, T.B.4
-
9
-
-
53349164216
-
Density functional theory predictions of equilibrium isotope fractionation of iron due to redox changes and organic complexation
-
Domagal-Goldman S.D., Kubicki J.D. Density functional theory predictions of equilibrium isotope fractionation of iron due to redox changes and organic complexation. Geochim. Cosmochim. Acta 2008, 72:5201-5216.
-
(2008)
Geochim. Cosmochim. Acta
, vol.72
, pp. 5201-5216
-
-
Domagal-Goldman, S.D.1
Kubicki, J.D.2
-
10
-
-
0030860284
-
The effect of pressure on deuterium-hydrogen fractionation in high-temperature water
-
Driesner T. The effect of pressure on deuterium-hydrogen fractionation in high-temperature water. Science 1997, 277:791-794.
-
(1997)
Science
, vol.277
, pp. 791-794
-
-
Driesner, T.1
-
11
-
-
0342858481
-
Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals
-
Finley J.W., Stephens P.J. Density functional theory calculations of molecular structures and harmonic vibrational frequencies using hybrid density functionals. J. Mol. Struct. 1995, 357:225-235.
-
(1995)
J. Mol. Struct.
, vol.357
, pp. 225-235
-
-
Finley, J.W.1
Stephens, P.J.2
-
12
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker S., Teter M., Hutter J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 1996, 54:1703-1710.
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
13
-
-
41449094708
-
Modeling the effects of bond environment on equilibrium iron isotope fractionation in ferric aquo-chloro complexes
-
Hill P.S., Schauble E.A. Modeling the effects of bond environment on equilibrium iron isotope fractionation in ferric aquo-chloro complexes. Geochim. Cosmochim. Acta 2008, 72:1939-1958.
-
(2008)
Geochim. Cosmochim. Acta
, vol.72
, pp. 1939-1958
-
-
Hill, P.S.1
Schauble, E.A.2
-
15
-
-
79952047395
-
An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids
-
Holland T.J.B., Powell R. An improved and extended internally consistent thermodynamic dataset for phases of petrological interest, involving a new equation of state for solids. J. Metamorph. Geol. 2011, 29:333-383.
-
(2011)
J. Metamorph. Geol.
, vol.29
, pp. 333-383
-
-
Holland, T.J.B.1
Powell, R.2
-
16
-
-
0001538909
-
Canonical dynamics equilibrium phase-space distributions
-
Hoover W.G. Canonical dynamics equilibrium phase-space distributions. Phys. Rev. A 1985, 31:1695-1697.
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
17
-
-
68249159946
-
Lithium speciation in aqueous fluids at high P and T studied by ab initio molecular dynamics and consequences for Li isotope fractionation between minerals and fluids
-
Jahn S., Wunder B. Lithium speciation in aqueous fluids at high P and T studied by ab initio molecular dynamics and consequences for Li isotope fractionation between minerals and fluids. Geochim. Cosmochim. Acta 2009, 73:5428-5434.
-
(2009)
Geochim. Cosmochim. Acta
, vol.73
, pp. 5428-5434
-
-
Jahn, S.1
Wunder, B.2
-
18
-
-
0020203959
-
Thermodynamics and lattice vibrations of minerals: 5. Applications to phase equilibria, isotopic fractionation, and high-pressure thermodynamic properties
-
Kieffer S.K. Thermodynamics and lattice vibrations of minerals: 5. Applications to phase equilibria, isotopic fractionation, and high-pressure thermodynamic properties. Rev. Geophys. Space Phys. 1982, 20:827-849.
-
(1982)
Rev. Geophys. Space Phys.
, vol.20
, pp. 827-849
-
-
Kieffer, S.K.1
-
19
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C., Yang W., Parr R.C. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.C.3
-
21
-
-
0000323669
-
-
Ab initio molecular dynamics: theory and implementation. In Modern Methods and Algorithms of Quantum Chemistry, (ed. J. Grotendorst). NIC, FZ Jülich; CPMD Code: J. Hutter et al. Available from.
-
Marx D., Hutter J. (2000) Ab initio molecular dynamics: theory and implementation. In Modern Methods and Algorithms of Quantum Chemistry, vol. 1 (ed. J. Grotendorst). NIC, FZ Jülich, pp. 301-449; CPMD Code: J. Hutter et al. Available from: >. http://www.cpmd.org.
-
(2000)
, vol.1
, pp. 301-449
-
-
Marx, D.1
Hutter, J.2
-
22
-
-
34250350509
-
Equilibrium isotopic fractionation in the kaolinite, quartz, water system: prediction from first-principles density-functional theory
-
Meheut M., Lazzeri M., Balan E., Mauri F. Equilibrium isotopic fractionation in the kaolinite, quartz, water system: prediction from first-principles density-functional theory. Geochim. Cosmochim. Acta 2007, 71:3170-3181.
-
(2007)
Geochim. Cosmochim. Acta
, vol.71
, pp. 3170-3181
-
-
Meheut, M.1
Lazzeri, M.2
Balan, E.3
Mauri, F.4
-
23
-
-
57749092854
-
Structural control over equilibrium silicon and oxygen isotopic fractionation: a first principles density functional theory study (in applications of non-traditional stable isotopes in high temperature geochemistry)
-
Meheut M., Lazzeri M., Balan E., Mauri F. Structural control over equilibrium silicon and oxygen isotopic fractionation: a first principles density functional theory study (in applications of non-traditional stable isotopes in high temperature geochemistry). Chem. Geol. 2009, 258:28-37.
-
(2009)
Chem. Geol.
, vol.258
, pp. 28-37
-
-
Meheut, M.1
Lazzeri, M.2
Balan, E.3
Mauri, F.4
-
24
-
-
0037014779
-
Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals
-
Menconi G., Tozer D.J. Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals. Chem. Phys. Lett. 2002, 360:38-46.
-
(2002)
Chem. Phys. Lett.
, vol.360
, pp. 38-46
-
-
Menconi, G.1
Tozer, D.J.2
-
25
-
-
84926811618
-
Constant pressure molecular dynamics for molecular systems
-
Nosé S., Klein M.L. Constant pressure molecular dynamics for molecular systems. Mol. Phys. 1983, 50:1055-1076.
-
(1983)
Mol. Phys.
, vol.50
, pp. 1055-1076
-
-
Nosé, S.1
Klein, M.L.2
-
26
-
-
0033372870
-
Crystal structures of near-end-member phlogopite at high temperatures and heat-treated Fe-rich phlogopite: the influence of the O, (O H), F site
-
Russell R.L., Guggenheim S. Crystal structures of near-end-member phlogopite at high temperatures and heat-treated Fe-rich phlogopite: the influence of the O, (O H), F site. Can. Mineral. 1999, 37:711-720.
-
(1999)
Can. Mineral.
, vol.37
, pp. 711-720
-
-
Russell, R.L.1
Guggenheim, S.2
-
29
-
-
77957875458
-
2+(aq) with carbonate minerals
-
2+(aq) with carbonate minerals. Geochim. Cosmochim. Acta 2010, 74:6301-6323.
-
(2010)
Geochim. Cosmochim. Acta
, vol.74
, pp. 6301-6323
-
-
Rustad, J.R.1
Casey, W.H.2
Yin, Q.Z.3
Bylaska, E.J.4
Felmy, A.R.5
Bogatko, S.A.6
Jackson, V.E.7
Dixon, D.A.8
-
30
-
-
0002527135
-
The crystal structure of a 1M lepidolite
-
Sartori F. The crystal structure of a 1M lepidolite. Tschermaks Mineral. Petrogr. Mitt. 1976, 23:65-75.
-
(1976)
Tschermaks Mineral. Petrogr. Mitt.
, vol.23
, pp. 65-75
-
-
Sartori, F.1
-
31
-
-
0007688658
-
The crystal structure of a 2M 1 lepidolite
-
Sartori F. The crystal structure of a 2M 1 lepidolite. Tschermaks Mineral. Petrogr. Mitt. 1977, 24:23-37.
-
(1977)
Tschermaks Mineral. Petrogr. Mitt.
, vol.24
, pp. 23-37
-
-
Sartori, F.1
-
33
-
-
5744250509
-
Applying stable isotope fractionation theory to new systems
-
Schauble E.A. Applying stable isotope fractionation theory to new systems. Rev. Mineral. Geochem. 2004, 55:65-111.
-
(2004)
Rev. Mineral. Geochem.
, vol.55
, pp. 65-111
-
-
Schauble, E.A.1
-
34
-
-
78650938023
-
First-principles estimates of equilibrium magnesium isotope fractionation in silicate, oxide, carbonate and hexaaquamagnesium(2+) crystals
-
Schauble E.A. First-principles estimates of equilibrium magnesium isotope fractionation in silicate, oxide, carbonate and hexaaquamagnesium(2+) crystals. Geochim. Cosmochim. Acta 2011, 75:844-869.
-
(2011)
Geochim. Cosmochim. Acta
, vol.75
, pp. 844-869
-
-
Schauble, E.A.1
-
35
-
-
76249125686
-
Combining metal stable isotope fractionation theory with experiments
-
Schauble E.A., Meheut M., Hill P.S. Combining metal stable isotope fractionation theory with experiments. Elements 2009, 5:369-374.
-
(2009)
Elements
, vol.5
, pp. 369-374
-
-
Schauble, E.A.1
Meheut, M.2
Hill, P.S.3
-
36
-
-
0036592296
-
The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use
-
Wagner W., Pruss A. The IAPWS formulation 1995 for the thermodynamic properties of ordinary water substance for general and scientific use. J. Phys. Chem. Ref. Data 2002, 31:387-535.
-
(2002)
J. Phys. Chem. Ref. Data
, vol.31
, pp. 387-535
-
-
Wagner, W.1
Pruss, A.2
-
37
-
-
29244484807
-
Temperature-dependent isotopic fractionation of lithium between clinopyroxene and high pressure hydrous fluids
-
Wunder B., Meixner A., Romer R.L., Heinrich W. Temperature-dependent isotopic fractionation of lithium between clinopyroxene and high pressure hydrous fluids. Contrib. Mineral. Petrol. 2006, 151:112-120.
-
(2006)
Contrib. Mineral. Petrol.
, vol.151
, pp. 112-120
-
-
Wunder, B.1
Meixner, A.2
Romer, R.L.3
Heinrich, W.4
-
38
-
-
33847620791
-
Lithium isotope fractionation between Li-bearing staurolite, Li-mica and aqueous fluids: an experimental study
-
Wunder B., Meixner A., Romer R.L., Feenstra A., Schettler G., Heinrich W. Lithium isotope fractionation between Li-bearing staurolite, Li-mica and aqueous fluids: an experimental study. Chem. Geol. 2007, 238:277-290.
-
(2007)
Chem. Geol.
, vol.238
, pp. 277-290
-
-
Wunder, B.1
Meixner, A.2
Romer, R.L.3
Feenstra, A.4
Schettler, G.5
Heinrich, W.6
-
39
-
-
79960539280
-
Li-isotope silicate fluid fractionation: pressure dependence and influence of the bonding environment
-
Wunder B., Romer R.L., Meixner A., Jahn S. Li-isotope silicate fluid fractionation: pressure dependence and influence of the bonding environment. Eur. J. Mineral. 2011, 23:333-342.
-
(2011)
Eur. J. Mineral.
, vol.23
, pp. 333-342
-
-
Wunder, B.1
Romer, R.L.2
Meixner, A.3
Jahn, S.4
-
40
-
-
0035131369
-
Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution
-
Yamaji K., Makita Y., Watanabe H., Sonoda A., Kanoh H., Hirotsu T., Ooi K. Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution. J. Phys. Chem. A 2001, 105:602-613.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 602-613
-
-
Yamaji, K.1
Makita, Y.2
Watanabe, H.3
Sonoda, A.4
Kanoh, H.5
Hirotsu, T.6
Ooi, K.7
-
41
-
-
68149137752
-
Hydration in solution is critical for stable oxygen isotope fractionation between carbonate ion and water
-
Zeebe R.E. Hydration in solution is critical for stable oxygen isotope fractionation between carbonate ion and water. Geochim. Cosmochim. Acta 2009, 73:5283-5291.
-
(2009)
Geochim. Cosmochim. Acta
, vol.73
, pp. 5283-5291
-
-
Zeebe, R.E.1
-
42
-
-
72149131455
-
A new value for the stable oxygen isotope fractionation between dissolved sulfate ion and water
-
Zeebe R.E. A new value for the stable oxygen isotope fractionation between dissolved sulfate ion and water. Geochim. Cosmochim. Acta 2010, 74:818-828.
-
(2010)
Geochim. Cosmochim. Acta
, vol.74
, pp. 818-828
-
-
Zeebe, R.E.1
|