-
1
-
-
0037113457
-
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
-
art. no 205101
-
Anglada, E., Soler, J.M., Junquera, J. and Artacho, E. (2002) Systematic generation of finite-range atomic basis sets for linear-scaling calculations. Physical Review B, 66, art. no 205101.
-
(2002)
Physical Review B
, vol.66
-
-
Anglada, E.1
Soler, J.M.2
Junquera, J.3
Artacho, E.4
-
2
-
-
0035301097
-
Computational methods for the study of energies of cation distributions: Applications to cation-ordering phase transitions and solid solutions
-
Bosenick, A., Dove, M.T., Myers, E.R., Palin, E.J., Sainz-Diaz, C.I., Guiton, B., Warren, M.C., Craig, M.S. and Redfern, S.A.T. (2001) Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineralogical Magazine, 65, 193-219.
-
(2001)
Mineralogical Magazine
, vol.65
, pp. 193-219
-
-
Bosenick, A.1
Dove, M.T.2
Myers, E.R.3
Palin, E.J.4
Sainz-Diaz, C.I.5
Guiton, B.6
Warren, M.C.7
Craig, M.S.8
Redfern, S.A.T.9
-
3
-
-
33749829439
-
Self-consistent interatomic potentials for the simulation of binary and ternary oxides
-
Bush, T.S., Gale, J.D., Catlow, C.R.A. and Battle, P.D. (1994) Self-consistent interatomic potentials for the simulation of binary and ternary oxides. Journal of Materials Chemistry, 4, 831-837.
-
(1994)
Journal of Materials Chemistry
, vol.4
, pp. 831-837
-
-
Bush, T.S.1
Gale, J.D.2
Catlow, C.R.A.3
Battle, P.D.4
-
4
-
-
0032898540
-
Short-range order of cations in synthetic amphiboles along the richterite-pargasite join
-
Della Ventura, G., Hawthorne, F.C., Robert, J.-L., Delbove, F., Welch, M. D. and Raudsepp, M. (1999) Short-range order of cations in synthetic amphiboles along the richterite-pargasite join. European Journal of Mineralogy, 11, 79-94.
-
(1999)
European Journal of Mineralogy
, vol.11
, pp. 79-94
-
-
Della Ventura, G.1
Hawthorne, F.C.2
Robert, J.-L.3
Delbove, F.4
Welch, M.D.5
Raudsepp, M.6
-
5
-
-
0002549063
-
Crystal chemistry of the amphiboles
-
(D.R. Veblen, editor). Reviews in Mineralogy, 9A. Mineralogical Society of America, Washington, D.C
-
Hawthorne, F.C. (1981) Crystal chemistry of the amphiboles. Pp. 1-102 in: Amphiboles and other Hydrous Pyriboles - Mineralogy (D.R. Veblen, editor). Reviews in Mineralogy, 9A. Mineralogical Society of America, Washington, D.C.
-
(1981)
Amphiboles and Other Hydrous Pyriboles - Mineralogy
, pp. 1-102
-
-
Hawthorne, F.C.1
-
6
-
-
0020752759
-
The crystal chemistry of the amphiboles
-
Hawthorne, F.C. (1983) The crystal chemistry of the amphiboles. The Canadian Mineralogist, 21, 173-480.
-
(1983)
The Canadian Mineralogist
, vol.21
, pp. 173-480
-
-
Hawthorne, F.C.1
-
7
-
-
0030733564
-
Short-range order in amphiboles: A bond-valence approach
-
Hawthorne, F.C. (1997) Short-range order in amphiboles: a bond-valence approach. The Canadian Mineralogist, 35, 201-216.
-
(1997)
The Canadian Mineralogist
, vol.35
, pp. 201-216
-
-
Hawthorne, F.C.1
-
8
-
-
0001107091
-
A Rietveld and infrared study of synthetic amphiboles along the potassium-richterite-tremolite join
-
Hawthorne, F.C., Della Ventura, G., Robert, J.-L., Welch, M.D., Raudsepp, M. and Jenkins, D.M. (1997) A Rietveld and infrared study of synthetic amphiboles along the potassium-richterite-tremolite join. American Mineralogist, 82, 708-716.
-
(1997)
American Mineralogist
, vol.82
, pp. 708-716
-
-
Hawthorne, F.C.1
Della Ventura, G.2
Robert, J.-L.3
Welch, M.D.4
Raudsepp, M.5
Jenkins, D.M.6
-
9
-
-
0034517765
-
Shortrange order in synthetic aluminous tremolites: An infrared and triple-quantum MAS NMR study
-
Hawthorne, F.C., Welch, M.D., Della Ventura, G., Liu, S., Robert, J.-L. and Jenkins, D.M. (2000) Shortrange order in synthetic aluminous tremolites: an infrared and triple-quantum MAS NMR study. American Mineralogist, 85, 1716-1724.
-
(2000)
American Mineralogist
, vol.85
, pp. 1716-1724
-
-
Hawthorne, F.C.1
Welch, M.D.2
Della Ventura, G.3
Liu, S.4
Robert, J.-L.5
Jenkins, D.M.6
-
11
-
-
0030696062
-
Al, Si, Mg occupancies in tetrahedrally and octahedrally coordinated sites in synthetic aluminous tremolite
-
Jenkins, D.M., Sherriff, B.L., Cramer, J. and Xu, Z. (1997) Al, Si, Mg occupancies in tetrahedrally and octahedrally coordinated sites in synthetic aluminous tremolite. American Mineralogist, 82, 280-290.
-
(1997)
American Mineralogist
, vol.82
, pp. 280-290
-
-
Jenkins, D.M.1
Sherriff, B.L.2
Cramer, J.3
Xu, Z.4
-
12
-
-
0038393237
-
Crystal chemistry of tremolite-tschermakite solid solutions
-
Najorka, J. and Gottschalk, M. (2003) Crystal chemistry of tremolite-tschermakite solid solutions. Physics and Chemistry of Minerals, 30, 108-124.
-
(2003)
Physics and Chemistry of Minerals
, vol.30
, pp. 108-124
-
-
Najorka, J.1
Gottschalk, M.2
-
14
-
-
0029503506
-
Temperature-dependent Al order-disorder in the tetrahedral double chain of C2/m amphiboles
-
Oberti, R., Ungaretti, L., Cannillo, E., Hawthorne, F.C. and Memmi, I. (1995b) Temperature-dependent Al order-disorder in the tetrahedral double chain of C2/m amphiboles. European Journal of Mineralogy 7, 1049-1063.
-
(1995)
European Journal of Mineralogy
, vol.7
, pp. 1049-1063
-
-
Oberti, R.1
Ungaretti, L.2
Cannillo, E.3
Hawthorne, F.C.4
Memmi, I.5
-
15
-
-
0034813483
-
Computational study of tetrahedral Al-Si ordering in muscovite
-
Palin, E.J., Dove, M.T., Redfern, S.A.T., Bosenick, A., Sainz-Diaz, C.I. and Warren M.C. (2001) Computational study of tetrahedral Al-Si ordering in muscovite. Physics and Chemistry of Minerals, 28, 534-544.
-
(2001)
Physics and Chemistry of Minerals
, vol.28
, pp. 534-544
-
-
Palin, E.J.1
Dove, M.T.2
Redfern, S.A.T.3
Bosenick, A.4
Sainz-Diaz, C.I.5
Warren, M.C.6
-
16
-
-
0043132241
-
Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite
-
Palin, E.J., Dove, M.T., Redfern, S.A.T., Sainz-Diaz, C.I. and Lee W.T. (2003a) Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. Physics and Chemistry of Minerals, 30, 293-304.
-
(2003)
Physics and Chemistry of Minerals
, vol.30
, pp. 293-304
-
-
Palin, E.J.1
Dove, M.T.2
Redfern, S.A.T.3
Sainz-Diaz, C.I.4
Lee, W.T.5
-
17
-
-
0345530789
-
Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy
-
Palin, E.J., Guiton, B.S., Craig, M.S., Welch, M.D., Dove, M.T. and Redfern, S.A.T. (2003b) Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy. European Journal of Mineralogy, 15, 893-901.
-
(2003)
European Journal of Mineralogy
, vol.15
, pp. 893-901
-
-
Palin, E.J.1
Guiton, B.S.2
Craig, M.S.3
Welch, M.D.4
Dove, M.T.5
Redfern, S.A.T.6
-
18
-
-
0842322773
-
A computational investigation of the Al/Fe/Mg order-disorder behaviour in the dioctahedral sheet of phyllosilicates
-
Palin, E.J., Dove, M.T., Sainz-Diaz, C.I. and Hernandez-Laguna, A. (2004) A computational investigation of the Al/Fe/Mg order-disorder behaviour in the dioctahedral sheet of phyllosilicates. American Mineralogist, 89, 164-175.
-
(2004)
American Mineralogist
, vol.89
, pp. 164-175
-
-
Palin, E.J.1
Dove, M.T.2
Sainz-Diaz, C.I.3
Hernandez-Laguna, A.4
-
21
-
-
0034915435
-
Modelling of dioctahedral 2: 1 phyllosilicates by means of transferable empirical potentials
-
Sainz-Diaz, C.I., Hernandez-Laguna, A. and Dove, M.T. (2001) Modelling of dioctahedral 2: 1 phyllosilicates by means of transferable empirical potentials. Physics and Chemistry of Minerals, 28, 130-141.
-
(2001)
Physics and Chemistry of Minerals
, vol.28
, pp. 130-141
-
-
Sainz-Diaz, C.I.1
Hernandez-Laguna, A.2
Dove, M.T.3
-
22
-
-
0041888187
-
Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations
-
Sainz-Diaz, C.I., Palin, E.J., Hernandez-Laguna, A. and Dove, M.T. (2003a) Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations. Physics and Chemistry of Minerals, 30, 382-392.
-
(2003)
Physics and Chemistry of Minerals
, vol.30
, pp. 382-392
-
-
Sainz-Diaz, C.I.1
Palin, E.J.2
Hernandez-Laguna, A.3
Dove, M.T.4
-
23
-
-
0042567519
-
Monte Carlo simulations of ordering of Al, Fe and Mg cations in the octahedral sheet of smectites and illites
-
Sainz-Diaz, C.I., Palin, E.J., Dove, M.T. and Hernandez-Laguna, A. (2003b) Monte Carlo simulations of ordering of Al, Fe and Mg cations in the octahedral sheet of smectites and illites. American Mineralogist, 88, 1033-1045.
-
(2003)
American Mineralogist
, vol.88
, pp. 1033-1045
-
-
Sainz-Diaz, C.I.1
Palin, E.J.2
Dove, M.T.3
Hernandez-Laguna, A.4
-
24
-
-
0001683694
-
Bridging hydroxyl groups in zeolitic catalysts: A computer simulation of their structure, vibrational properties and acidity in protonated faujasites (H-Y zeolites)
-
Schröder, K.-P., Sauer, J., Leslie, M., Catlow, C.R.A. and Thomas, J.M. (1992) Bridging hydroxyl groups in zeolitic catalysts: a computer simulation of their structure, vibrational properties and acidity in protonated faujasites (H-Y zeolites). Chemical Physics Letters, 188, 320-325.
-
(1992)
Chemical Physics Letters
, vol.188
, pp. 320-325
-
-
Schröder, K.-P.1
Sauer, J.2
Leslie, M.3
Catlow, C.R.A.4
Thomas, J.M.5
-
25
-
-
0035301584
-
Monte Carlo methods for the study of cation ordering in minerals
-
Warren, M.C., Dove, M.T., Myers, E.R., Sainz-Diaz, C.I., Guiton, B.S. and Redfern, S.A.T. (2001) Monte Carlo methods for the study of cation ordering in minerals. Mineralogical Magazine, 65, 221-248.
-
(2001)
Mineralogical Magazine
, vol.65
, pp. 221-248
-
-
Warren, M.C.1
Dove, M.T.2
Myers, E.R.3
Sainz-Diaz, C.I.4
Guiton, B.S.5
Redfern, S.A.T.6
-
26
-
-
0033061644
-
A neutron powder diffraction study of cation ordering in high-temperature amphiboles
-
Welch, M.D. and Knight, K. S. (1999) A neutron powder diffraction study of cation ordering in high-temperature amphiboles. European Journal of Mineralogy, 11, 321-331.
-
(1999)
European Journal of Mineralogy
, vol.11
, pp. 321-331
-
-
Welch, M.D.1
Knight, K.S.2
-
27
-
-
0028254977
-
A multinuclear NMR study of synthetic pargasite
-
Welch, M.D., Kolodziejski, W. and Klinowski, J. (1994) A multinuclear NMR study of synthetic pargasite. American Mineralogist, 79, 261-268.
-
(1994)
American Mineralogist
, vol.79
, pp. 261-268
-
-
Welch, M.D.1
Kolodziejski, W.2
Klinowski, J.3
-
29
-
-
0026082244
-
Static lattice energy minimization and lattice dynamics calculations on a aluminosilicate minerals
-
Winkler, B., Dove, M.T. and Leslie, M. (1991) Static lattice energy minimization and lattice dynamics calculations on a aluminosilicate minerals. American Mineralogist, 76, 313-331.
-
(1991)
American Mineralogist
, vol.76
, pp. 313-331
-
-
Winkler, B.1
Dove, M.T.2
Leslie, M.3
|