Application and uses of CML within the eMinerals project

P. A. Couch , R. P. Bruin , D. J. Wilson , M. T. Dove
National eScience Centre

19
2006
eMinerals: Science outcomes enabled by new grid tools

M. Alfredsson , I. Todorov , Z. Du , D. J. Cooke
EPSRC

2
2005
Job submission to grid computing environments

R. P. Bruin , I. T. Todorov , M. O. Blanchard , M. T. Dove
Concurrency and Computation: Practice and Experience 20 ( 11) 1329 -1340

25
2008
Towards data integration for computational chemistry

P. A. Couch , R. P. Bruin , I. Todorov , S. Sufi
UK e-Science All Hands Meeting 2005

15
2005
Mineral Surfaces From First principles: Structure, Adsorption and Hydration

J. Wakelin , M. T. Dove , E. Artacho , T. D. Archer
AGUFM 2003

2003
Semantic Interoperability for Computational Mineralogy: Experiences of the eMinerals Consortium

P. A. Couch , R. P. Bruin , R. P. Tyer , M. T. Dove
AGUFM 2006

2006
Rigid unit modes in real space.

M. T. Dove , S. A. Wells , M. G. Tucker
EGS - AGU - EUG Joint Assembly 5346

2003
2
2021
EFFECT OF THE TETRAHEDRAL CHARGE ON THE ORDER-DISORDER OF THE CATION DISTRIBUTION IN THE OCTAHEDRAL SHEET OF SMECTITES AND ILLITES BY COMPUTATIONAL METHODS

C. I. Sainz-Díaz , E. J. Palin , A. Hernández-Laguna , M. T. Dove
Clays and Clay Minerals 52 ( 3) 357 -374

11
2004
Raman scattering study of the phase transition in s-triazine

P. J. S. Ewen , M. T. Dove
Philosophical Magazine Part B 47 ( 6) 641 -654

10
1983
Frenkel line and solubility maximum in supercritical fluids.

C. Yang , V. V. Brazhkin , M. T. Dove , K. Trachenko
Physical Review E 91 ( 1) 012112

71
2015
Synchrotron Radiation, Neutron, and Mass Spectrometry Techniques at User Facilities

S. R. Sutton , M. W. Caffee , M. T. Dove
Elements 2 ( 1) 15 -21

10
2006
Structural disorder and loss of piezoelectric properties in α-quartz at high temperature

J. Haines , O. Cambon , D. A. Keen , M. G. Tucker
Applied Physics Letters 81 ( 16) 2968 -2970

42
2002
The low-temperature behaviour of analcime; 1, High-resolution neutron powder diffraction

C. M. B. Line , M. T. Dove , K. S. Knight , B. Winkler
Mineralogical Magazine 60 ( 400) 499 -507

12
1996
Infrared and Raman spectroscopy studies of the α–β phase transition in cristobalite

I. P. Swainson , M. T. Dove , D. C. Palmer
Physics and Chemistry of Minerals 30 ( 6) 353 -365

53
2003
Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite

Erika Palin , Martin Dove , Simon Redfern , C.I. Sainz-Díaz
Physics and Chemistry of Minerals 30 ( 5) 293 -304

18
2003
Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

M. S. Craig , M. C. Warren , M. T. Dove , J. D. Gale
Physics and Chemistry of Minerals 31 ( 1) 12 -21

14
2004
The inherent displacive flexibility of the hexacelsian tetrahedral framework and its relationship to polymorphism in Ba-hexacelsian

R. L. Withers , Y. Tabira , J. A. Valgoma , M. Aroyo
Physics and Chemistry of Minerals 27 ( 10) 747 -756

9
2000
Modeling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potentials

C. I. Sainz-Diaz , A. Hernández-Laguna , M. T. Dove
Physics and Chemistry of Minerals 28 ( 2) 130 -141

67
2001
Computational study of tetrahedral Al–Si ordering in muscovite

E. J. Palin , M. T. Dove , S. A. T. Redfern , A. Bosenick
Physics and Chemistry of Minerals 28 ( 8) 534 -544

51
2001