-
3
-
-
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 38 (1988) 3098-3100
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
4
-
-
0034301178
-
Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study
-
Boero M., Terakura K., Ikeshoji T., Liew C.C., and Parrinello M. Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study. Phys. Rev. Lett. 85 (2000) 3245-3248
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 3245-3248
-
-
Boero, M.1
Terakura, K.2
Ikeshoji, T.3
Liew, C.C.4
Parrinello, M.5
-
5
-
-
0032453321
-
The role of aqueous fluids in the slab-to-mantle transfer of boron, beryllium, and lithium during subduction: experiments and models
-
Brenan J.M., Ryerson F.J., and Shaw H.F. The role of aqueous fluids in the slab-to-mantle transfer of boron, beryllium, and lithium during subduction: experiments and models. Geochim. Cosmochim. Acta 62 (1998) 3337-3347
-
(1998)
Geochim. Cosmochim. Acta
, vol.62
, pp. 3337-3347
-
-
Brenan, J.M.1
Ryerson, F.J.2
Shaw, H.F.3
-
6
-
-
4243606192
-
Unified approach for molecular dynamics and density functional theory
-
Car R., and Parrinello M. Unified approach for molecular dynamics and density functional theory. Phys. Rev. Lett. 55 (1985) 2471-2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
7
-
-
0026082208
-
The effects of A1 and vacancies on Li substitution in iron staurolite - a synthesis approach
-
Dutrow B. The effects of A1 and vacancies on Li substitution in iron staurolite - a synthesis approach. Am. Mineral. 76 (1991) 42-48
-
(1991)
Am. Mineral.
, vol.76
, pp. 42-48
-
-
Dutrow, B.1
-
9
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker S., Teter M., and Hutter J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54 (1996) 1703-1710
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
10
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys. Rev. 136 (1964) B864-B871
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
11
-
-
0001538909
-
Canonical dynamics: equilibrium phase-space distributions
-
Hoover W.G. Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31 (1985) 1695-1697
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
12
-
-
33846479398
-
Hydration of alkali ions from first principles molecular dynamics revisited
-
Ikeda T., Boero M., and Terakura K. Hydration of alkali ions from first principles molecular dynamics revisited. J. Chem. Phys. 126 (2007) 034501
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 034501
-
-
Ikeda, T.1
Boero, M.2
Terakura, K.3
-
13
-
-
56449105167
-
3 melts: a molecular dynamics simulation study
-
3 melts: a molecular dynamics simulation study. Am. Mineral. 93 (2008) 1486-1492
-
(2008)
Am. Mineral.
, vol.93
, pp. 1486-1492
-
-
Jahn, S.1
-
14
-
-
1942470920
-
Changes in the structure of water deduced from the pressure dependence of the Raman OH frequency
-
Kawamoto T., Ochiai S., and Kagi H. Changes in the structure of water deduced from the pressure dependence of the Raman OH frequency. J. Chem. Phys. 120 (2004) 5867-5870
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 5867-5870
-
-
Kawamoto, T.1
Ochiai, S.2
Kagi, H.3
-
15
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W., and Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 (1965) A1133-A1138
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
16
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
Lee C., Yang W., and Parr R.C. 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.1
Yang, W.2
Parr, R.C.3
-
17
-
-
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
-
18
-
-
0000323669
-
Ab initio molecular dynamics: Theory and implementation
-
Modern Methods and Algorithms of Quantum Chemistry, ed. J. Grotendorst, Forschungszentrum Jülich
-
Marx D. and Hutter J. (2000) Ab initio molecular dynamics: Theory and implementation. In Modern Methods and Algorithms of Quantum Chemistry, (ed. J. Grotendorst), Forschungszentrum Jülich, NIC Series. Vol. 1. pp. 301-449.
-
(2000)
NIC Series
, vol.1
, pp. 301-449
-
-
Marx, D.1
Hutter, J.2
-
19
-
-
84926811618
-
Constant pressure molecular dynamics for molecular systems
-
Nosé S., and Klein M.L. Constant pressure molecular dynamics for molecular systems. Mol. Phys. 50 (1983) 1055-1076
-
(1983)
Mol. Phys.
, vol.50
, pp. 1055-1076
-
-
Nosé, S.1
Klein, M.L.2
-
20
-
-
8344243579
-
Coordination chemistry of lithium ion: a crystal and molecular structure review
-
Olsher U., Izatt R.M., Bradshaw J.S., and Dalley N.K. Coordination chemistry of lithium ion: a crystal and molecular structure review. Chem. Rev. 91 (1991) 137-164
-
(1991)
Chem. Rev.
, vol.91
, pp. 137-164
-
-
Olsher, U.1
Izatt, R.M.2
Bradshaw, J.S.3
Dalley, N.K.4
-
21
-
-
5744250509
-
Applying stable isotope fractionation theory to new systems
-
Schauble E.A. Applying stable isotope fractionation theory to new systems. Rev. Mineral. Geochem. 55 (2004) 65-111
-
(2004)
Rev. Mineral. Geochem.
, vol.55
, pp. 65-111
-
-
Schauble, E.A.1
-
22
-
-
0035206896
-
2O in the genesis of mantle derived 'arc-related' magmas
-
2O in the genesis of mantle derived 'arc-related' magmas. Phys. Earth Planet Int. 127 (2001) 215-232
-
(2001)
Phys. Earth Planet Int.
, vol.127
, pp. 215-232
-
-
Ulmer, P.1
-
23
-
-
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
-
25
-
-
0026054376
-
Crystal-chemistry of lithium - oxygen coordination and bonding
-
Wenger M., and Armbruster T. Crystal-chemistry of lithium - oxygen coordination and bonding. Eur. J. Mineral. 3 (1991) 387-399
-
(1991)
Eur. J. Mineral.
, vol.3
, pp. 387-399
-
-
Wenger, M.1
Armbruster, T.2
-
26
-
-
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., and Heinrich W. Lithium isotope fractionation between Li-bearing staurolite, Li-mica and aqueous fluids: an experimental study. Chem. Geol. 238 (2007) 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
-
27
-
-
29244484807
-
Temperature-dependent isotopic fractionation of lithium between clinopyroxene and high-pressure hydrous fluids
-
Wunder B., Meixner A., Romer R.L., and Heinrich W. Temperature-dependent isotopic fractionation of lithium between clinopyroxene and high-pressure hydrous fluids. Contrib. Mineral. Petrol. 151 (2006) 112-120
-
(2006)
Contrib. Mineral. Petrol.
, vol.151
, pp. 112-120
-
-
Wunder, B.1
Meixner, A.2
Romer, R.L.3
Heinrich, W.4
-
28
-
-
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., and Ooi K. Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution. J. Phys. Chem. A 105 (2001) 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
|