-
3
-
-
18244419032
-
A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite
-
10.1029/2002JB002126 (art. num. 2284)
-
Braithwaite J.S., Wright K., and Catlow C.R.A. A theoretical study of the energetics and IR frequencies of hydroxyl defects in forsterite. Journal of Geophysical Research Solid Earth 108 (2003) 10.1029/2002JB002126 (art. num. 2284)
-
(2003)
Journal of Geophysical Research Solid Earth
, vol.108
-
-
Braithwaite, J.S.1
Wright, K.2
Catlow, C.R.A.3
-
5
-
-
0028594736
-
X-ray absorption study of Ti-bearing silicate glasses
-
Dingwell D.B., Paris E., Seifert F., Mottana A., and Romano C. X-ray absorption study of Ti-bearing silicate glasses. Physics and Chemistry of Minerals 21 (1994) 501-509
-
(1994)
Physics and Chemistry of Minerals
, vol.21
, pp. 501-509
-
-
Dingwell, D.B.1
Paris, E.2
Seifert, F.3
Mottana, A.4
Romano, C.5
-
6
-
-
0029772188
-
Alpe Arami: a peridotite massif from depths of more than 300 km
-
Dobrzhinetskaya L., Green H.W., and Wang S. Alpe Arami: a peridotite massif from depths of more than 300 km. Science 271 (1996) 1841-1845
-
(1996)
Science
, vol.271
, pp. 1841-1845
-
-
Dobrzhinetskaya, L.1
Green, H.W.2
Wang, S.3
-
8
-
-
0030866007
-
Coordination chemistry of titanium(IV) in silicate glasses and melts: IV. XANES studies of synthetic and natural volcanic glasses and tektites at ambient temperature and pressure
-
Farges F., and Brown Jr. G.E. Coordination chemistry of titanium(IV) in silicate glasses and melts: IV. XANES studies of synthetic and natural volcanic glasses and tektites at ambient temperature and pressure. Geochimica et Cosmochimica Acta 61 (1997) 1863-1870
-
(1997)
Geochimica et Cosmochimica Acta
, vol.61
, pp. 1863-1870
-
-
Farges, F.1
Brown Jr., G.E.2
-
9
-
-
0030485451
-
Coordination chemistry of Ti (IV) in silicate glasses and melts: I. XAFS study of titanium coordination in oxide model compounds
-
Farges F., Brown Jr. G.E., and Rehr J.J. Coordination chemistry of Ti (IV) in silicate glasses and melts: I. XAFS study of titanium coordination in oxide model compounds. Geochimica et Cosmochimica Acta 60 (1996) 3023-3038
-
(1996)
Geochimica et Cosmochimica Acta
, vol.60
, pp. 3023-3038
-
-
Farges, F.1
Brown Jr., G.E.2
Rehr, J.J.3
-
10
-
-
0004133516
-
-
Gaussian Inc., Pittsburg
-
Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres J.L., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98 (Revision A.7) (1998), Gaussian Inc., Pittsburg
-
(1998)
Gaussian 98 (Revision A.7)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.G.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
14
-
-
33847670053
-
OH-bearing planar defects in olivine produced by the breakdown of Ti-rich humite minerals from Dabie Shan (China)
-
Hermann J., Fitz Gerald J., Malaspina N., Berry A.J., and Scambelluri M. OH-bearing planar defects in olivine produced by the breakdown of Ti-rich humite minerals from Dabie Shan (China). Contributions to Mineralogy and Petrology 153 (2007) 417-428
-
(2007)
Contributions to Mineralogy and Petrology
, vol.153
, pp. 417-428
-
-
Hermann, J.1
Fitz Gerald, J.2
Malaspina, N.3
Berry, A.J.4
Scambelluri, M.5
-
15
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P., and Kohn W. Inhomogeneous electron gas. Physical Review 136 (1964) 864-871
-
(1964)
Physical Review
, vol.136
, pp. 864-871
-
-
Hohenberg, P.1
Kohn, W.2
-
17
-
-
0023525112
-
Planar OH-bearing defects in mantle olivine
-
Kitamura M., Kondoh S., Morimoto N., Miller G.H., Rossman G.R., and Putnis A. Planar OH-bearing defects in mantle olivine. Nature 328 (1987) 143-145
-
(1987)
Nature
, vol.328
, pp. 143-145
-
-
Kitamura, M.1
Kondoh, S.2
Morimoto, N.3
Miller, G.H.4
Rossman, G.R.5
Putnis, A.6
-
19
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W., and Sham L.J. Self-consistent equations including exchange and correlation effects. Physical Review 140 (1965) 1133-1138
-
(1965)
Physical Review
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.J.2
-
20
-
-
84917960687
-
Natural widths of atomic K and L levels, Kα X-ray lines and several KLL Auger lines
-
Krause M.O., and Oliver J.H. Natural widths of atomic K and L levels, Kα X-ray lines and several KLL Auger lines. Journal of Physical and Chemical Reference Data 8 (1979) 329-338
-
(1979)
Journal of Physical and Chemical Reference Data
, vol.8
, pp. 329-338
-
-
Krause, M.O.1
Oliver, J.H.2
-
22
-
-
1842811244
-
The effect of silica activity on the incorporation mechanism of water in synthetic forsterite: a polarised infrared spectroscopic study
-
Lemaire C., Kohn S.C., and Brooker R.A. The effect of silica activity on the incorporation mechanism of water in synthetic forsterite: a polarised infrared spectroscopic study. Contributions to Mineralogy and Petrology 147 (2004) 48-57
-
(2004)
Contributions to Mineralogy and Petrology
, vol.147
, pp. 48-57
-
-
Lemaire, C.1
Kohn, S.C.2
Brooker, R.A.3
-
24
-
-
85040217562
-
Hydrogen incorporation in natural mantle olivines
-
Earth's Deep Water Cycle. Jacobsen S.D., and van der Lee S. (Eds), AGU Geophysical Monograph
-
Mosenfelder J.L., Sharp T.G., Asimow P.D., and Rossman G.R. Hydrogen incorporation in natural mantle olivines. In: Jacobsen S.D., and van der Lee S. (Eds). Earth's Deep Water Cycle. Geophysical Monograph Series vol. 168 (2006), AGU Geophysical Monograph 45-56
-
(2006)
Geophysical Monograph Series
, vol.168
, pp. 45-56
-
-
Mosenfelder, J.L.1
Sharp, T.G.2
Asimow, P.D.3
Rossman, G.R.4
-
25
-
-
0020641731
-
Simple spinels - crystallographic parameters, cation radii, lattice energies, and cation distribution
-
O'Neill H.St.C., and Navrotsky A. Simple spinels - crystallographic parameters, cation radii, lattice energies, and cation distribution. American Mineralogist 68 (1983) 181-194
-
(1983)
American Mineralogist
, vol.68
, pp. 181-194
-
-
O'Neill, H.St.C.1
Navrotsky, A.2
-
26
-
-
0028578515
-
Pressure-induced coordination change of Ti in silicate glass: a XANES study
-
Paris E., Dingwell D.B., Seifert F.A., Mottana A., and Romano C. Pressure-induced coordination change of Ti in silicate glass: a XANES study. Physics and Chemistry of Minerals 21 (1994) 510-515
-
(1994)
Physics and Chemistry of Minerals
, vol.21
, pp. 510-515
-
-
Paris, E.1
Dingwell, D.B.2
Seifert, F.A.3
Mottana, A.4
Romano, C.5
-
27
-
-
0002851019
-
-
Zesche P., and Eschrig H. (Eds), Akaemie Verlag, Berlin
-
Perdew J.P. In: Zesche P., and Eschrig H. (Eds). Electronic Structure of Solids'91 (1991), Akaemie Verlag, Berlin 11
-
(1991)
Electronic Structure of Solids'91
, pp. 11
-
-
Perdew, J.P.1
-
28
-
-
33645898818
-
Accurate and simple analytic representation of the electron-gas correlation energy
-
Perdew J.P., and Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B 45 (1992) 13244-13249
-
(1992)
Physical Review B
, vol.45
, pp. 13244-13249
-
-
Perdew, J.P.1
Wang, Y.2
-
30
-
-
0035071295
-
Genesis of ilmenite rods and palisades along humite-type defects in olivine from Alpe Arami
-
Risold A.C., Trommsdorff V., and Grobéty B. Genesis of ilmenite rods and palisades along humite-type defects in olivine from Alpe Arami. Contributions to Mineralogy and Petrology 140 (2001) 619-628
-
(2001)
Contributions to Mineralogy and Petrology
, vol.140
, pp. 619-628
-
-
Risold, A.C.1
Trommsdorff, V.2
Grobéty, B.3
-
31
-
-
0037171091
-
The SIESTA method for ab initio order-N materials simulation
-
Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., and Sánchez-Portal D. The SIESTA method for ab initio order-N materials simulation. Journal of Physics. Condensed Matter 14 (2002) 2745-2776
-
(2002)
Journal of Physics. Condensed Matter
, vol.14
, pp. 2745-2776
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
García, A.4
Junquera, J.5
Ordejón, P.6
Sánchez-Portal, D.7
-
32
-
-
0034271190
-
Embedded cluster calculations of metal complex impurity defects: properties of the iron cyanide in NaCl
-
Sushko P.V., Shluger A.L., Baetzold R.C., and Catlow C.R.A. Embedded cluster calculations of metal complex impurity defects: properties of the iron cyanide in NaCl. Journal of Physics. Condensed Matter 12 (2000) 8257-8266
-
(2000)
Journal of Physics. Condensed Matter
, vol.12
, pp. 8257-8266
-
-
Sushko, P.V.1
Shluger, A.L.2
Baetzold, R.C.3
Catlow, C.R.A.4
-
33
-
-
0033904438
-
Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface
-
Sushko P.V., Shluger A.L., and Catlow C.R.A. Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface. Surface Science 450 (2000) 153-170
-
(2000)
Surface Science
, vol.450
, pp. 153-170
-
-
Sushko, P.V.1
Shluger, A.L.2
Catlow, C.R.A.3
-
34
-
-
33645426115
-
Efficient pseudopotentials for plane-wave calculations.
-
Troullier N., and Martins J.L. Efficient pseudopotentials for plane-wave calculations. Physical Review B 43 (1991) 1993-2006
-
(1991)
Physical Review B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
35
-
-
34250725589
-
Three water sites in upper mantle olivine and the role of titanium in the water weakening mechanism
-
10.1029/2006JB004620
-
Walker A.M., Hermann J., Berry A.J., and O'Neill H.St.C. Three water sites in upper mantle olivine and the role of titanium in the water weakening mechanism. Journal of Geophysical Research 112 (2007) 10.1029/2006JB004620
-
(2007)
Journal of Geophysical Research
, vol.112
-
-
Walker, A.M.1
Hermann, J.2
Berry, A.J.3
O'Neill, H.St.C.4
-
36
-
-
0002201322
-
Synchrotron radiation XANES spectroscopy of Ti in minerals: effects of Ti bonding distances, Ti valence, and site geometry on absorption edge structure
-
Waychunas G.A. Synchrotron radiation XANES spectroscopy of Ti in minerals: effects of Ti bonding distances, Ti valence, and site geometry on absorption edge structure. American Mineralogist 72 (1987) 89-101
-
(1987)
American Mineralogist
, vol.72
, pp. 89-101
-
-
Waychunas, G.A.1
|