-
1
-
-
0033197383
-
Linear-scaling ab-initio calculations for large and complex systems
-
Artacho, E., Sánchez-Portal, D., Ordejón, P., García, A. and Soler, J.M. (1999) Linear-scaling ab-initio calculations for large and complex systems. Physica Status Solidi (b), 215, 809-7.
-
(1999)
Physica Status Solidi (b)
, vol.215
, pp. 809-817
-
-
Artacho, E.1
Sánchez-Portal, D.2
Ordejón, P.3
García, A.4
Soler, J.M.5
-
2
-
-
44049119290
-
Neutron powder diffraction above 10 GPa
-
Besson, J.M., Nelmes, R.J., Hamel, G., Loveday, J.S., Weill, G. and Hull, S. (1992). Neutron powder diffraction above 10 GPa. Physica B, 180, 907-10.
-
(1992)
Physica B
, vol.180
, pp. 907-910
-
-
Besson, J.M.1
Nelmes, R.J.2
Hamel, G.3
Loveday, J.S.4
Weill, G.5
Hull, S.6
-
3
-
-
0028325573
-
The pressure behaviour of α-cristobalite
-
Downs, R.T. and Palmer, D.C. (1994) The pressure behaviour of α-cristobalite. Amer. Mineral., 79, 9-14.
-
(1994)
Amer. Mineral.
, vol.79
, pp. 9-14
-
-
Downs, R.T.1
Palmer, D.C.2
-
4
-
-
33748616559
-
Gulp: A computer program for the symmetry-adapted simulation of solids
-
Gale, J.D. (1997) Gulp: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Trans., 93, 629-37.
-
(1997)
J. Chem. Soc. Faraday Trans.
, vol.93
, pp. 629-637
-
-
Gale, J.D.1
-
5
-
-
0030438186
-
Rigid unit phonon modes and structural phase transitions in framework silicates
-
Hammonds, K.D., Dove, M.T., Giddy, A.P., Heine, V. and Winkler, B. (1996) Rigid unit phonon modes and structural phase transitions in framework silicates. Amer. Mineral., 81, 1057-79.
-
(1996)
Amer. Mineral.
, vol.81
, pp. 1057-1079
-
-
Hammonds, K.D.1
Dove, M.T.2
Giddy, A.P.3
Heine, V.4
Winkler, B.5
-
6
-
-
0002535107
-
Structure studies at high pressure using neutron powder diffraction
-
Nelmes, R.J., Loveday, J.S., Wilson, R.M., Besson, J.M., Klotz, S. Hamel, G and Hull, S. (1993) Structure studies at high pressure using neutron powder diffraction. Trans. Amer. Crystallogr. Assoc., 29, 19-27.
-
(1993)
Trans. Amer. Crystallogr. Assoc.
, vol.29
, pp. 19-27
-
-
Nelmes, R.J.1
Loveday, J.S.2
Wilson, R.M.3
Besson, J.M.4
Klotz, S.5
Hamel, G.6
Hull, S.7
-
7
-
-
0031368803
-
Synchrotron X-ray-diffraction study of α-cristobalite at high pressure and high temperature
-
Onodera, A., Suito, K., Namba, J., Tanigucji, Y., Horikawa, T., Miyoshi, M., Shomomura, O. and Kikegawa, T. (1997) Synchrotron X-ray-diffraction study of α-cristobalite at high pressure and high temperature. High Pressure Res., 15, 307-19.
-
(1997)
High Pressure Res.
, vol.15
, pp. 307-319
-
-
Onodera, A.1
Suito, K.2
Namba, J.3
Tanigucji, Y.4
Horikawa, T.5
Miyoshi, M.6
Shomomura, O.7
Kikegawa, T.8
-
8
-
-
0000730460
-
Self-consistent order-N density-functional calculations for very large systems
-
Ordejón, P., Artacho, E. and Soler, J.M. (1996) Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B, 15, 10441-4.
-
(1996)
Phys. Rev. B
, vol.15
, pp. 10441-10444
-
-
Ordejón, P.1
Artacho, E.2
Soler, J.M.3
-
9
-
-
0028570805
-
Raman spectroscoic study of high-pressure phase transitions in cristobalite
-
Palmer, D.C., Hemley, R.J. and Prewitt, C.T. (1994) Raman spectroscoic study of high-pressure phase transitions in cristobalite. Phys. Chem. Miner., 21, 481-8.
-
(1994)
Phys. Chem. Miner.
, vol.21
, pp. 481-488
-
-
Palmer, D.C.1
Hemley, R.J.2
Prewitt, C.T.3
-
10
-
-
0028259717
-
Pressure-induced phase transition in cristobalite: An X-ray powder diffraction study to 4.4 GPa
-
Palmer, D.C. and Finger, L.W. (1994) Pressure-induced phase transition in cristobalite: an X-ray powder diffraction study to 4.4 GPa. Amer. Mineral., 79, 1-8.
-
(1994)
Amer. Mineral.
, vol.79
, pp. 1-8
-
-
Palmer, D.C.1
Finger, L.W.2
-
11
-
-
11944256577
-
Iterative minimisation techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
-
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A. and Joannopoulos, J.D. (1992) Iterative minimisation techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Modern Phys., 64, 1045-97.
-
(1992)
Rev. Modern Phys.
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
12
-
-
0032434940
-
On the sequence of phase transitions in tridymite
-
Pryde A.K.A., and Dove M.T. (1998) On the sequence of phase transitions in tridymite. Phys. Chem. Miner., 26, 171-9.
-
(1998)
Phys. Chem. Miner.
, vol.26
, pp. 171-179
-
-
Pryde, A.K.A.1
Dove, M.T.2
-
13
-
-
0000902894
-
3 x
-
3 x. J. Phys.: Cond. Matt., 9, 6563-77.
-
(1997)
J. Phys.: Cond. Matt.
, vol.9
, pp. 6563-6577
-
-
Salje, E.K.H.1
Rehmann, S.2
Pobell, F.3
Morris, D.4
Knight, K.S.5
Herrmannsdorfer, T.6
Dove, M.T.7
-
15
-
-
0030175155
-
DL_POLY_2.0 -a general purpose parallel molecular dynamics simulation package
-
Smith, W. and Forester, T.R. (1996). DL_POLY_2.0 -A general purpose parallel molecular dynamics simulation package. J. Mol. Graphics, 14, 136-41.
-
(1996)
J. Mol. Graphics
, vol.14
, pp. 136-141
-
-
Smith, W.1
Forester, T.R.2
-
17
-
-
3743068676
-
First principles interatomic potential of silica applied to molecular dynamics
-
Tsuneyuki, S., Tsukada, M., Aoki, H. and Matsui, Y. (1988). First principles interatomic potential of silica applied to molecular dynamics. Phys. Rev. Lett., 61, 869-72.
-
(1988)
Phys. Rev. Lett.
, vol.61
, pp. 869-872
-
-
Tsuneyuki, S.1
Tsukada, M.2
Aoki, H.3
Matsui, Y.4
-
19
-
-
0001276171
-
Attenuation corrections for the Paris-Edinburgh cell
-
Wilson, R.M., Loveday, J.S., Nelmes, R.J., Slotz, S. and Marshall, W.G. (1995). Attenuation corrections for the Paris-Edinburgh cell. Nucl. Instr. Methods, 354, 145-8.
-
(1995)
Nucl. Instr. Methods
, vol.354
, pp. 145-148
-
-
Wilson, R.M.1
Loveday, J.S.2
Nelmes, R.J.3
Slotz, S.4
Marshall, W.G.5
|