-
1
-
-
57149091744
-
Carbonatite melts and electrical conductivity in the asthenosphere
-
Gaillard, F., Malki, M., Iacono-Marziano, G., Pichavant, M. & Scaillet, B. Carbonatite melts and electrical conductivity in the asthenosphere. Science 322, 1363-1365 (2008).
-
(2008)
Science
, vol.322
, pp. 1363-1365
-
-
Gaillard, F.1
Malki, M.2
Iacono-Marziano, G.3
Pichavant, M.4
Scaillet, B.5
-
2
-
-
84880718065
-
Carbonate melts and carbonatites
-
Jones, A. P., Genge, M. & Carmody, L. Carbonate melts and carbonatites. Rev. Mineral. Geochem. 75, 289-322 (2013).
-
(2013)
Rev. Mineral. Geochem.
, vol.75
, pp. 289-322
-
-
Jones, A.P.1
Genge, M.2
Carmody, L.3
-
3
-
-
71449125303
-
Nyerereite and nahcolite inclusions in diamond: Evidence for lower-mantle carbonatitic melts
-
Kaminsky, F., Wirth, R., Schreiber, A. & Thomas, R. Nyerereite and nahcolite inclusions in diamond: evidence for lower-mantle carbonatitic melts. Mineral. Mag. 73, 797-816 (2009).
-
(2009)
Mineral. Mag.
, vol.73
, pp. 797-816
-
-
Kaminsky, F.1
Wirth, R.2
Schreiber, A.3
Thomas, R.4
-
4
-
-
67651015266
-
Nyerereite from carbonatite rocks at vulture volcano: Implications for mantle metasomatism and petrogenesis of alkali carbonate melts
-
Stoppa, F., Jones, A. P. & Sharygin, V. Nyerereite from carbonatite rocks at Vulture volcano: implications for mantle metasomatism and petrogenesis of alkali carbonate melts. Cent. Euro. J. Geosci. 1, 131-151 (2009).
-
(2009)
Cent. Euro. J. Geosci.
, vol.1
, pp. 131-151
-
-
Stoppa, F.1
Jones, A.P.2
Sharygin, V.3
-
5
-
-
84855239868
-
Mineralogy of the lower mantle: A review of 'super-deep' mineral inclusions in diamond
-
Kaminsky, F. Mineralogy of the lower mantle: a review of 'super-deep' mineral inclusions in diamond. Earth Sci. Rev. 110, 127-147 (2012).
-
(2012)
Earth Sci. Rev.
, vol.110
, pp. 127-147
-
-
Kaminsky, F.1
-
6
-
-
77957275702
-
The deep carbon cycle and melting in Earth's interior
-
Dasgupta, R. & Hirschmann, M. M. The deep carbon cycle and melting in Earth's interior. Earth Planet. Sci. Lett. 298, 1-13 (2010).
-
(2010)
Earth Planet. Sci. Lett.
, vol.298
, pp. 1-13
-
-
Dasgupta, R.1
Hirschmann, M.M.2
-
7
-
-
33645456787
-
Melting in Earth's deep upper mantle caused by carbon dioxide
-
Dasgupta, R. & Hirschmann, M. M. Melting in Earth's deep upper mantle caused by carbon dioxide. Nature 440, 659-662 (2006).
-
(2006)
Nature
, vol.440
, pp. 659-662
-
-
Dasgupta, R.1
Hirschmann, M.M.2
-
8
-
-
84922842572
-
2 electrochemical reduction into CO or C in molten carbonates: A thermodynamic point of view
-
2 electrochemical reduction into CO or C in molten carbonates: a thermodynamic point of view. Electrochim. Acta 160, 74-81 (2015).
-
(2015)
Electrochim. Acta
, vol.160
, pp. 74-81
-
-
Chery, D.1
Lair, V.2
Cassir, M.3
-
10
-
-
84879350403
-
Mass transfer in molten salt and suspended molten salt in bubble column
-
Kanai, Y., Fukunaga, K., Terasaka, K. & Fujioka, S. Mass transfer in molten salt and suspended molten salt in bubble column. Chem. Eng. Sci. 100, 153-159 (2013).
-
(2013)
Chem. Eng. Sci.
, vol.100
, pp. 153-159
-
-
Kanai, Y.1
Fukunaga, K.2
Terasaka, K.3
Fujioka, S.4
-
11
-
-
0032795216
-
3 (43.5:31.5:25.0 mol-%) eutectic mixture at 973K. I. Experimental part
-
3 (43.5:31.5:25.0 mol-%) eutectic mixture at 973K. I. Experimental part. Eur. J. Inorg. Chem. 1999, 583-588 (1999).
-
(1999)
Eur. J. Inorg. Chem.
, vol.1999
, pp. 583-588
-
-
Claes, P.1
Moyaux, D.2
Peeters, D.3
-
12
-
-
0032792046
-
3 (43.5:31.5:25.0 mol-%) eutectic mixture at 973K. II. Theoretical part
-
3 (43.5:31.5:25.0 mol-%) eutectic mixture at 973K. II. Theoretical part. Eur. J. Inorg. Chem. 1999, 589-592 (1999).
-
(1999)
Eur. J. Inorg. Chem.
, vol.1999
, pp. 589-592
-
-
Peeters, D.1
Moyaux, D.2
Claes, P.3
-
15
-
-
84880545061
-
2 flux membranes containing highly interconnected three dimensional ionic channels
-
2 flux membranes containing highly interconnected three dimensional ionic channels. Phys. Chem. Chem. Phys. 15, 13147-13152 (2013).
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 13147-13152
-
-
Zhang, L.1
-
16
-
-
12344265912
-
The hidden equilibrium in aqueous sodium carbonate solutions-evidence for the formation of the dicarbonate anion
-
Zeller, K.-P., Schuler, P. & Haiss, P. The hidden equilibrium in aqueous sodium carbonate solutions-evidence for the formation of the dicarbonate anion. Eur. J. Inorg. Chem. 168-172 (2005).
-
(2005)
Eur. J. Inorg. Chem.
, pp. 168-172
-
-
Zeller, K.-P.1
Schuler, P.2
Haiss, P.3
-
18
-
-
84958665894
-
Carbon dioxide in silicate melts at upper mantle conditions: Insights from atomistic simulations
-
Vuilleumier, R., Seitsonen, A. P., Sator, N. & Guillot, B. Carbon dioxide in silicate melts at upper mantle conditions: insights from atomistic simulations. Chem. Geol. 418, 77-88 (2015).
-
(2015)
Chem. Geol.
, vol.418
, pp. 77-88
-
-
Vuilleumier, R.1
Seitsonen, A.P.2
Sator, N.3
Guillot, B.4
-
19
-
-
84861536803
-
Ab initio molecular dynamics study of dissociation of water under an electric field
-
Saitta, A. M., Saija, F. & Giaquinta, P. V. Ab initio molecular dynamics study of dissociation of water under an electric field. Phys. Rev. Lett. 108, 207801 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 207801
-
-
Saitta, A.M.1
Saija, F.2
Giaquinta, P.V.3
-
20
-
-
84923086441
-
An abnormal N-heterocyclic carbene-carbon dioxide adduct from imidazolium acetate ionic liquids: The importance of basicity
-
Kelemen, Z. et al. An abnormal N-heterocyclic carbene-carbon dioxide adduct from imidazolium acetate ionic liquids: the importance of basicity. Chem. Eur. J. 20, 13002-13008 (2014).
-
(2014)
Chem. Eur. J.
, vol.20
, pp. 13002-13008
-
-
Kelemen, Z.1
-
22
-
-
84943502952
-
A molecular-dynamics method for simulations in the canonical ensemble
-
Nosé, S. A molecular-dynamics method for simulations in the canonical ensemble. Mol. Phys. 52, 255-268 (1984).
-
(1984)
Mol. Phys.
, vol.52
, pp. 255-268
-
-
Nosé, S.1
-
23
-
-
34547809547
-
A unified formulation of the constant temperature molecular-dynamics methods
-
Nosé, S. A unified formulation of the constant temperature molecular-dynamics methods. J. Chem. Phys. 81, 511-519 (1984).
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511-519
-
-
Nosé, S.1
-
24
-
-
0034781336
-
3 at high pressure and high temperature
-
3 at high pressure and high temperature. Am. Mineral. 86, 997-1002 (2001).
-
(2001)
Am. Mineral.
, vol.86
, pp. 997-1002
-
-
Suito, K.1
-
26
-
-
84890787332
-
CP2K: Atomistic simulations of condensed matter systems
-
Hutter, J., Iannuzzi, M., Schiffmann, F. & Vande Vondele, J. CP2K: atomistic simulations of condensed matter systems. WIREs Comput. Mol. Sci. 4, 15-25 (2014).
-
(2014)
WIREs Comput. Mol. Sci.
, vol.4
, pp. 15-25
-
-
Hutter, J.1
Iannuzzi, M.2
Schiffmann, F.3
Vande Vondele, J.4
-
27
-
-
15344345714
-
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves
-
Vande Vondele, J. et al. QUICKSTEP: fast and accurate density functional calculations using a mixed Gaussian and plane waves. Comp. Phys. Commun. 167, 103-128 (2005).
-
(2005)
Comp. Phys. Commun.
, vol.167
, pp. 103-128
-
-
Vande Vondele, J.1
-
28
-
-
0000620023
-
A hybrid Gaussian and plane wave density functional scheme
-
Lippert, G., Hutter, J. & Parrinello, M. A hybrid Gaussian and plane wave density functional scheme. Mol. Phys. 92, 477-487 (1997).
-
(1997)
Mol. Phys.
, vol.92
, pp. 477-487
-
-
Lippert, G.1
Hutter, J.2
Parrinello, M.3
-
29
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker, S., Teter, M. & Hutter, J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 54, 1703-1710 (1996).
-
(1996)
Phys. Rev. B
, vol.54
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
30
-
-
0000083717
-
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
-
Hartwigsen, C., Goedecker, S. & Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Phys. Rev. B 58, 3641-3662 (1998).
-
(1998)
Phys. Rev. B
, vol.58
, pp. 3641-3662
-
-
Hartwigsen, C.1
Goedecker, S.2
Hutter, J.3
-
31
-
-
25144446255
-
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
-
Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. Theor. Chem. Acc. 114, 145-152 (2005).
-
(2005)
Theor. Chem. Acc.
, vol.114
, pp. 145-152
-
-
Krack, M.1
-
32
-
-
22944439420
-
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
-
Vande Vondele, J. et al. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water. J. Chem. Phys. 122, 014515 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 014515
-
-
Vande Vondele, J.1
-
33
-
-
34648843516
-
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
-
Vande Vondele, J. & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 127, 114105 (2007).
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 114105
-
-
Vande Vondele, J.1
Hutter, J.2
-
34
-
-
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, 3098-3100 (1988).
-
(1988)
Phys. Rev. A
, vol.38
, pp. 3098-3100
-
-
Becke, A.D.1
-
35
-
-
0345491105
-
Development of the colle-salvetti correlation energy formula into a functional of the electron density
-
Lee, C., Yang, W. & Parr, R. G. Development of the Colle-Salvetti correlation energy formula into a functional of the electron density. Phys. Rev. B 37, 785-789 (1988).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
36
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787-1799 (2006).
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
37
-
-
0004116989
-
-
(MIT Press)
-
Cormen, T. H., Leiserson, C. E., Rivest, R. L. & Stein, C. Introduction to Algorithms (MIT Press, 1990).
-
(1990)
Introduction to Algorithms
-
-
Cormen, T.H.1
Leiserson, C.E.2
Rivest, R.L.3
Stein, C.4
-
38
-
-
32444440762
-
A molecular jump mechanism of water reorientation
-
Laage, D. & Hynes, J. T. A molecular jump mechanism of water reorientation. Science 311, 832-835 (2006).
-
(2006)
Science
, vol.311
, pp. 832-835
-
-
Laage, D.1
Hynes, J.T.2
-
39
-
-
0029878720
-
VMD-visual molecular dynamics
-
Humphrey, W., Dalke, A. & Schulten, K. VMD-visual molecular dynamics. J. Mol. Graph. 14, 33-38 (1996).
-
(1996)
J. Mol. Graph.
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
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