
- Model-independent extraction of dynamical information from powder diffraction data Andrew L. Goodwin,1
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 74497459 PII: S0953-8984(02)37931-1
- Environment from the molecular level: an escience testbed Martin T Dove1, Mark Calleja1, Jon Wakelin1, Kostya Trachenko1, Guillaume Ferlat1,
- Disordering of MgAl2O4 spinel from first principles M. C. WARREN*, M. T. DOVE AND S. A. T. REDFERN
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 17 (2005) S67S75 doi:10.1088/0953-8984/17/5/008
- Survey of Major Tools and Technologies for Grid-enabled Portal Development
- Structural Phase Transitions in Malononitrile BYMARTINT. DOVEAND ALASTAIRI. M. RAE
- Structural disorder and loss of piezoelectric properties in -quartz at high temperature
- The hydrogen-bonding transition and isotope-dependent negative thermal expansion in This article has been downloaded from IOPscience. Please scroll down to see the full text article.
- Nature of the Structural Transformations in B2O3 Glass under High Pressure V. V. Brazhkin,1,* Y. Katayama,2
- Science carried out as part of the NW-GRID project using the eMinerals infrastructure
- Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies
- Scientific highlights Silica, SiO2
- Building the eMinerals Minigrid R.P. Tyer, L.J. Blanshard, K Kleese van Dam, R.J. Allan, A.J. Richards
- Compressibility, kinetics, and phase transition in pressurized amorphous silica Kostya Trachenko1,2
- How the nature of the chemical bond governs resistance to amorphization by radiation damage Kostya Trachenko,1
- Atomistic simulations of resistance to amorphization by radiation damage Kostya Trachenko,* Martin T. Dove, and Emilio Artacho
- Rigid unit modes in framework silicates MARTINT. DOVE1, VOLKER HEINE2 AND KENTON D. HAMMONDS1
- Integration of AJAX Technologies into the MaterialsGrid Portal for Physical Properties Queries
- Seminarios de la SEM, Vol. 4, 7-37 An introduction to atomistic simulation methods
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 48574879 PII: S0953-8984(02)31883-6
- electronic reprint Crystallography
- SPECIAL THEME: GRIDS --THE NEXT GENERATION 48 ERCIM News No. 59, October 2004
- MnO spin-wave dispersion curves from neutron powder diffraction Andrew L. Goodwin,1 Martin T. Dove,1 Matthew G. Tucker,2 and David A. Keen2,3
- Network Rigidity and Properties of SiO2 and GeO2 Glasses under Pressure Kostya Trachenko,1
- Computational methods for the study of energies of cation distributions: applications to
- Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles
- Pressure-Induced Structural Transformation in Radiation-Amorphized Zircon Kostya Trachenko,1
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 45674584 PII: S0953-8984(02)31520-0
- Introduction Powder diffraction measurements have traditionally
- J. Phys.: Condens. Matter 9 (1997) 24232432. Printed in the UK PII: S0953-8984(97)78325-5 A neutron diffraction study of the orderdisorder phase
- Origin of the T1 dependence of the heat capacity of glasses at low temperature
- Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure
- MARTIN DOVE: PUBLICATIONS Journal papers
- J. Phys.: Condens. Matter 12 (2000) 98299841. Printed in the UK PII: S0953-8984(00)16036-9 Surface relaxations in hydroxyapatite
- R. C. CLARK 697 CAHEN, D. & IBERS,J. A. (1972). J. Appl. Cryst.5, 298-299;
- INTRODUCTION Analytical methods available at user facilities are remark-
- Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data Andrew L. Goodwin,1
- Usable grid infrastructures: practical experiences from the eMinerals project
- Reverse Monte Carlo methods MARTIN T. DOVE1*
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 255225 (13pp) doi:10.1088/0953-8984/20/25/255225
- J. Phys.: Condens. Matter 8 (1996) 70737084. Printed in the UK A single-crystal neutron scattering study of lattice melting
- Environmental Molecular Processes: Management of Simulation Data and Annotation
- Job submission to grid computing environments RP Bruin, TOH White, AM Walker, KF Austen, MT Dove
- Science outcomes from the use of Grid tools in the eMinerals Stephen Wells1
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) L597L605 PII: S0953-8984(03)65258-6
- Scientific Prospects for Neutron Scattering with Present and Future Sources
- Portal Framework for Computation within the eMinerals , M Calleja2
- is a testbed project supported by the UK eScience program. The project's
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 335214 (11pp) doi:10.1088/0953-8984/19/33/335214
- VOLUME 78, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 10 FEBRUARY 1997 Floppy Modes in Crystalline and Amorphous Silicates
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 255226 (9pp) doi:10.1088/0953-8984/20/25/255226
- Erratum: Phonons from Powder Diffraction: A Quantitative Model-Independent Evaluation [Phys. Rev. Lett. 93, 075502 (2004)]
- 1. Introduction The UK eScience Usability Task Force
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) S2623S2627 PII: S0953-8984(04)72162-1
- A Lightweight, Scriptable, Web-based Frontend to the SRB Toby O. H. White1, Rik P. Tyer2, Richard P. Bruin1, Martin T. Dove1, Katrina F. Austen1
- Introduction: The vision of the eMinerals project
- research papers 630 Tucker et al. Reverse Monte Carlo method J. Appl. Cryst. (2001). 34, 630638
- J. Phys. C: Solid State Phys., 16 (1983) L195-Ll98. Printed in Great Britain LETTER TO THE EDITOR
- J. Phys. C: Solid State Phys., 16 (1983) 3233-3244. Printed in Great Britain A new theoretical model for the re-entrantphase
- J. Phys. C: Solid State Phys., 16 (1983) 5969-5983. Printed in Great Britain A molecular dynamicssimulationstudy of the plastic
- J. Phys. C: Solid State Phys., 17 (1984) 6581-6599. Printed in Great Britain A molecular dynamicssimulationstudy of the
- J. Phys. C: Solid State Phys. 19 (1986) 3325-3341. Printed in Great Britain A simulation study of the disordered phase of CBr,: I. Single-
- J. Phys.: Condens. Matter 1(1989) 8327-8335. Printed in the UK What do Landau free energies really look like for
- J. Phys.: Condens. Matter 2 (1990)3737-3745. Printed in the UK Bifurcation behaviour in structural phase transitions
- J. Phys.: Condens. Matter 8 (1996) 1097310982. Printed in the UK Origin of the negative thermal expansion in ZrW2O8 and
- VOLUME 78, NUMBER 19 P H Y S I C A L R E V I E W L E T T E R S 12 MAY 1997 How Floppy Modes Give Rise to Adsorption Sites in Zeolites
- J. Phys.: Condens. Matter 9 (1997) 65636577. Printed in the UK PII: S0953-8984(97)81360-4 Crystal structure and paramagnetic behaviour of -WO3-x
- J. Phys.: Condens. Matter 10 (1998) 68516861. Printed in the UK PII: S0953-8984(98)89646-X Inelastic neutron scattering, phonon softening, and the
- J. Phys.: Condens. Matter 10 (1998) 84178428. Printed in the UK PII: S0953-8984(98)93030-2 Simulation studies of ZrW2O8 at high pressure
- J. Phys.: Condens. Matter 11 (1999) 73857410. Printed in the UK PII: S0953-8984(99)00907-8 Effect of surface relaxations on the equilibrium growth
- J. Phys.: Condens. Matter 12 (2000) L43L48. Printed in the UK PII: S0953-8984(00)09692-2 LETTER TO THE EDITOR
- J. Phys.: Condens. Matter 12 (2000) L425L430. Printed in the UK PII: S0953-8984(00)13591-X LETTER TO THE EDITOR
- Modelling the percolation-type transition in radiation damage Kostya Trachenko
- Phase transitions in tridymite studied using `Rigid Unit Mode' theory, Reverse Monte
- Structure and dynamics of silicate glasses and melts I. FARNAN* AND M. T. DOVE
- Floppy modes and the Boson peak in crystalline and amorphous silicates: an inelastic neutron scattering study
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 13 (2001) 19471959 www.iop.org/Journals/cm PII: S0953-8984(01)18538-3
- Monte Carlo methods for the study of cation ordering in minerals
- A detailed structural characterization of quartz on heating through the a b phase transition
- American Mineralogist, Volume 86, pages 566577, 2001 0003-004X/01/0004566$05.00 566
- Structural changes in zircon under -decay irradiation Kostya Trachenko,1,2
- 1. Introduction 1.1 Neutron scattering as an emerging tool in Earth
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) L1L7 PII: S0953-8984(03)55630-2
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) L743L748 PII: S0953-8984(03)69706-7
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) 64576471 PII: S0953-8984(03)63572-1
- Intermediate state in pressurized silica glass: Reversibility window analogue Kostya Trachenko and Martin T. Dove
- American Mineralogist, Volume 88, pages 10331045, 2003 0003-004X/03/00071033$05.00 1033
- Meeting of the International Collaboration on Advanced Neutron Sources May 12 15, 2003
- Radiation damage effects in the perovskite CaTiO3 and resistance of materials to amorphization Kostya Trachenko, Miguel Pruneda, Emilio Artacho, and Martin T. Dove
- American Mineralogist, Volume 89, pages 164175, 2004 0003-004X/04/0001164$05.00 164
- American Mineralogist, Volume 89, pages 176184, 2004 0003-004X/04/0001176$05.00 176
- American Mineralogist, Volume 89, pages 981986, 2004 0003-004X/04/0007981$05.00 981
- EFFECT OF THE TETRAHEDRAL CHARGE ON THE ORDER-DISORDER OF THE CATION DISTRIBUTION IN THE OCTAHEDRAL SHEET OF SMECTITES AND
- CamGrid: Experiences in constructing a university-wide, Condor-based grid at the University of Cambridge
- Grid tool integration within the eMinerals project Mark Calleja1
- JUMBO is an OpenSource toolkit addressing the semantic and ontological impedances that are major barriers to interoperability in computational chemistry and physics. Users build
- Computing and Informatics, Vol. 23, 2004, 10011016, V 2004-Dec-1 COLLABORATIVE VIRTUAL ENVIRONMENT
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 17 (2005) S111S124 doi:10.1088/0953-8984/17/5/012
- Multicast Application Sharing Tool for the Access Grid Toolkit
- Condor Birdbath* Web Service interfaces to condor
- eMinerals: Science Outcomes enabled by new Grid Tools M. Alfredsson1
- Temperature measurement in a Paris-Edinburgh cell by neutron resonance spectroscopy
- Negative Thermal Expansion in ZrW2O8: Mechanisms, Rigid Unit Modes, and Neutron Total Scattering
- Science example DL_POLY_3: science on a grand scale via
- Developing Lightweight Application Execution Mechanisms in Grids Ligang He, Martin Dove, Mark Hayes, Peter Murray-Rust, Mark Calleja, Xiaoyu Yang, Victor Milman*
- Simple Grid Access using the Business Process Execution Language*
- A virtual research organization enabled by eMinerals minigrid: an integrated study of the transport and
- Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica
- Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study
- computer programs J. Appl. Cryst. (2007). 40, 589594 doi:10.1107/S0021889807016032 589
- Structural Description of Pressure-Induced Amorphization in ZrW2O8 David A. Keen,1
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 270301 (2pp) doi:10.1088/0953-8984/19/27/270301
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 275209 (20pp) doi:10.1088/0953-8984/19/27/275209
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 275210 (9pp) doi:10.1088/0953-8984/19/27/275210
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 335215 (16pp) doi:10.1088/0953-8984/19/33/335215
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 19 (2007) 335218 (16pp) doi:10.1088/0953-8984/19/33/335218
- Logarithmic relaxation in radiation-amorphized zircon Kostya Trachenko,1 V. V. Brazhkin,2 O. B. Tsiok,2 Martin T. Dove,1 and E. K. H. Salje1
- Driving Google Earth from Fortran Gen-Tao Chianga, Toby O.H. Whiteb, Martin T. Dovea,b
- Metadata management and grid computing within the eMinerals project
- First-principles calculations of structural changes in B2O3 glass under pressure K. Trachenko,1 V. V. Brazhkin,2 G. Ferlat,3 M. T. Dove,1 and Emilio Artacho1,4
- Aperiodicity, structure, and dynamics in Ni(CN)2 Andrew L. Goodwin,1,* Martin T. Dove,1 Ann M. Chippindale,2 Simon J. Hibble,2 Alexander H. Pohl,2 and Alex C. Hannon3
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 125401 (7pp) doi:10.1088/0953-8984/22/12/125401
- Structure and Properties of an Amorphous Metal-Organic Framework Thomas D. Bennett,1
- Structure Determination of Disordered Materials from Diffraction Data Matthew J. Cliffe,1
- 52 THIS ARTICLE HAS BEEN PEER-REVIEWED. COMPUTING IN SCIENCE & ENGINEERING P E T A S C A L E
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 11431152 PII: S0953-8984(02)30312-6
- J. Phys.: Condens. Matter 11 (1999) 92639273. Printed in the UK PII: S0953-8984(99)06785-5 Local structures of amorphous and crystalline phases of silica,
- IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 035215 (7pp) doi:10.1088/0953-8984/20/03/035215
- VOLUME 81, NUMBER 16 P H Y S I C A L R E V I E W L E T T E R S 19 OCTOBER 1998 Low Energy Dynamics and Tunneling States in Silica Glass
- Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 13 (2001) 403423 www.iop.org/Journals/cm PII: S0953-8984(01)17775-1
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 13 (2001) 94459454 PII: S0953-8984(01)26975-6
- Automatic metadata capture and grid computing RP Tyer, PA Couch, K Kleese van Dam, IT Todorov
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 17 (2005) S15S22 doi:10.1088/0953-8984/17/5/002
- Collaborative tools in support of the eMinerals Virtual Organisation
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 15 (2003) 23012307 PII: S0953-8984(03)58915-9
- Phonons from Powder Diffraction: A Quantitative Model-Independent Evaluation Andrew L. Goodwin,1
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 46454657 PII: S0953-8984(02)33405-2
- INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 18 (2006) 22172234 doi:10.1088/0953-8984/18/7/010
- Application and Uses of CML within the eMinerals project Toby O. H. White1, Peter Murray-Rust2, Phil A. Couch3, Rik P. Tyer2 , Richard P. Bruin1,
- Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy
- J. Phys. C: Solid State Phys. 19 (1986) 3343-3363. Printed in Great Britain A simulation study of the disorderedphase of CBr, :11.
- Amorphous silica from the Rigid Unit Mode approach M. T. DOVE*,1
- The low-temperature behaviour of analcime. 1" High-resolution neutron powder diffraction
- Local events and stretched-exponential relaxation in glasses Kostya Trachenko and Martin T. Dove
- J. Phys.: Condens. Matter 12 (2000) 80418064. Printed in the UK PII: S0953-8984(00)14286-9 Dynamics of silica glass: two-level tunnelling states and
- J. Phys.: Condens. Matter 10 (1998) L423L429. Printed in the UK PII: S0953-8984(98)93623-2 LETTER TO THE EDITOR
- electronic reprint Crystallography
- Neutron diffraction at simultaneous high temperatures and pressures, with
- J. Phys.: Condens. Matter 12 (2000) L723L730. Printed in the UK PII: S0953-8984(00)17378-3 LETTER TO THE EDITOR