Publications:  Prof Martin Dove

Tan L, Misquitta AJ, Sapelkin A, Fang L, Wilson RM, Keeble DS, Zhang B, Zhu T et al.(2019). X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide. Nanoscale

Tabaee Damavandi P, Dove MT, Pickersgill RW(2017). A review of drug therapy for sporadic fatal insomnia. Prion vol. 11, (5) 293-299.

Gao M, Misquitta AJ, Yang C, Todorov IT, Mutter A, Dove MT(2017). Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks. Molecular Systems Design & Engineering Article We report a study of,

Wang L, Dove MT, Trachenko K, Fomin YD, Brazhkin VV(2017). Supercritical Grüneisen parameter and its universality at the Frenkel line. Physical Review E vol. 96, (1)

TRACHENKO K, Yang C, Dove MT, Brazhkin VV(2017). Emergence and Evolution of the k Gap in Spectra of Liquid and Supercritical States. Physical Review Letters vol. 118, Article 215502, 1-5.

Wang L, Yang C, Dove MT, Fomin YD, Brazhkin VV, Trachenko K(2017). Direct links between dynamical, thermodynamic and structural properties of liquids: modelling results. Physical Review E

beake EOR, tucker M, dove MT, PHILLIPS AE(2016). Orientational disorder in adamantane and adamantanecarboxylic acid. ChemPhysChem: a European journal of chemical physics and physical chemistry

Dove MT, Fang H(2016). Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation. Rep Prog Phys vol. 79, (6) 066503-066503.

Duncan HD, Dove MT, Keen DA, Phillips AE(2016). Local structure of the metal–organic perovskite dimethylammonium manganese( ii ) formate. Dalton Trans. vol. 45, (10) 4380-4391.

Dunstan MT, Maugeri SA, Liu W, Tucker MG, Taiwo OO, Gonzalez B, Allan PK, Gaultois MW et al.(2016). In situ studies of materials for high temperature CO<inf>2</inf> capture and storage. Faraday Discussions vol. 192, 217-240.

Gao M, Misquitta AJ, H. N. Rimmer L, Dove MT(2016). Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Transactions vol. 45, (10) 4289-4302.

Rimmer LHN, Dove MT(2015). Simulation study of negative thermal expansion in yttrium tungstate Y<inf>2</inf>W<inf>3</inf>O<inf>12</inf>. Journal of Physics Condensed Matter vol. 27, (18)

Yang C, Brazhkin VV, Dove MT, Trachenko K(2015). Frenkel line and solubility maximum in supercritical fluids. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics vol. 91, (1) Article 012112,

Yang C, Brazhkin VV, Dove MT, Trachenko K(2015). Frenkel line and solubility maximum in supercritical fluids. Phys Rev E Stat Nonlin Soft Matter Phys vol. 91, (1) 012112-012112.

Rimmer LHN, Dove MT, Goodwin AL, Palmer DC(2014). Acoustic phonons and negative thermal expansion in MOF-5. Phys Chem Chem Phys vol. 16, (39) 21144-21152.

Palin EJ, Dove MT, Redfern SAT, Ortega-Castro J, Ignacio Sainz-Diaz C, Hernandez-Laguna A(2014). Computer Simulations of Cations Order-Disorder in 2:1 Dioctahedral Phyllosilicates Using Cation-Exchange Potentials and Monte Carlo Methods. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY vol. 114, (19) 1257-1286.

Fang H, Dove MT, Refson K(2014). Ag-Ag dispersive interaction and physical properties of Ag3Co(CN)(6). PHYSICAL REVIEW B vol. 90, (5) Article ARTN 054302,

Rimmer LHN, Dove MT, Winkler B, Wilson DJ, Refson K, Goodwin AL(2014). Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O. PHYSICAL REVIEW B vol. 89, (21) Article ARTN 214115,

Fang H, Dove MT, Phillips AE(2014). Common origin of negative thermal expansion and other exotic properties in ceramic and hybrid materials. PHYSICAL REVIEW B vol. 89, (21) Article ARTN 214103,

Fang H, Dove MT(2014). A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials. J Phys Condens Matter vol. 26, (11)

Zarkadoula E, Daraszewicz SL, Duffy DM, Seaton MA, Todorov IT, Nordlund K, Dove MT, Trachenko K(2014). Electronic effects in high-energy radiation damage in iron. Journal of Physics Condensed Matter vol. 26, (8)

Chumakov AI, Monaco G, Fontana A, Bosak A, Hermann RP, Bessas D, Wehinger B, Crichton WA et al.(2014). Role of disorder in the thermodynamics and atomic dynamics of glasses. Phys Rev Lett vol. 112, (2)

Zarkadoula E, Devanathan R, Weber WJ, Seaton MA, Todorov IT, Nordlund K, Dove MT, Trachenko K(2014). High-energy radiation damage in zirconia: Modeling results. Journal of Applied Physics vol. 115, (8)

Widdicombe AT, Ravindrarajah P, Sapelkin A, Phillips AE, Dunstan D, Dove MT, Brazhkin VV, Trachenko K(2014). Measurement of bitumen viscosity in a room-temperature drop experiment: Student education, public outreach and modern science in one. Physics Education vol. 49, (4) 406-411.

Yang C, Zarkadoula E, Dove MT, Todorov IT, Geisler T, Brazhkin VV, Trachenko K(2014). Solid-state diffusion in amorphous zirconolite. Journal of Applied Physics vol. 116, (18)

Funnell NP, Dove MT, Goodwin AL, Parsons S, Tucker MG(2013). Local structure correlations in plastic cyclohexane--a reverse Monte Carlo study. J Phys Condens Matter vol. 25, (45)

Dove MT, Rigg G(2013). RMCgui: a new interface for the workflow associated with running Reverse Monte Carlo simulations. J Phys Condens Matter vol. 25, (45)

Fang H, Phillips AE, Dove MT, Tucker MG, Goodwin AL(2013). Temperature-dependent pressure-induced softening in Zn(CN)(2). PHYSICAL REVIEW B vol. 88, (14) Article ARTN 144103,

Beake EOR, Dove MT, Phillips AE, Keen DA, Tucker MG, Goodwin AL, Bennett TD, Cheetham AK(2013). Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method. J Phys Condens Matter vol. 25, (39)

Fang H, Dove MT, Rimmer LHN, Misquitta AJ(2013). Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$. Physical Review B vol. 88, 104306-104306.

Fang H, Dove MT(2013). Pressure-induced softening as a common feature of framework structures with negative thermal expansion. PHYSICAL REVIEW B vol. 87, (21) Article ARTN 214109,

Andritsos EI, Zarkadoula E, Phillips AE, Dove MT, Walker CJ, Brazhkin VV, Trachenko K(2013). The heat capacity of matter beyond the Dulong-Petit value. Journal of Physics Condensed Matter vol. 25, (23)

Zarkadoula E, Daraszewicz SL, Duffy DM, Seaton MA, Todorov IT, Nordlund K, Dove MT, Trachenko K(2013). The nature of high-energy radiation damage in iron. Journal of Physics Condensed Matter vol. 25, (12)

Zarkadoula E, Daraszewicz SL, Duffy DM, Seaton MA, Todorov IT, Nordlund K, Dove MT, Trachenko K(2013). The nature of high-energy radiation damage in iron. J Phys Condens Matter vol. 25, (12)

Yang X, Dove MT, Bruin RP, Walkingshaw A, Sinclair R, Wilson DJ, Murray-Rust P(2013). An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE vol. 25, (3) 385-409.

Chappell HF, Dove MT, Trachenko K, McKnight REA, Carpenter MA, Redfern SAT(2013). Structural changes in zirconolite under α-decay. J Phys Condens Matter vol. 25, (5)

Trachenko K, Zarkadoula E, Todorov IT, Dove MT, Dunstan DJ, Nordlund K(2012). Modeling high-energy radiation damage in nuclear and fusion applications. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS vol. 277, 6-13.

Dove MT(2011). The re-entrant phase transitions in crystalline malononitrile, CH2(CN)2: a neutron powder diffraction study. J Phys Condens Matter vol. 23, (22)

Keen DA, Goodwin AL, Tucker MG, Hriljac JA, Bennett TD, Dove MT, Kleppe AK, Jephcoat AP et al.(2011). Diffraction study of pressure-amorphized ZrW2O8 using in situ and recovered samples. PHYS REV B vol. 83, (6) Article 064109,

Chiang GT, White TOH, Dove MT, Bovolo CI, Ewen J(2011). Geo-visualization Fortran library. COMPUT GEOSCI-UK vol. 37, (1) 65-74.

Keen DA, Dove MT, Evans JSO, Goodwin AL, Peters L, Tucker MG(2010). The hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)(6). J PHYS-CONDENS MAT vol. 22, (40) Article 404202,

Yang XY, Bruin RP, Dove MT, Walkingshaw A, Mortimer-Jones TV, Sinclair R, Wilson DJ, Milman V et al.(2010). A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment. IEEE T SYST MAN CY C vol. 40, (4) 485-490.

Reeder RJ, Goodwin AL, Michel M, Phillips BL, Keen DA, Dove MT (2010). Structure model of synthetic amorphous calcium carbonate. GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 74, A855-A855.

Goodwin AL, Michel FM, Phillips BL, Keen DA, Dove MT, Reeder RJ(2010). Nanoporous Structure and Medium-Range Order in Synthetic Amorphous Calcium Carbonate. CHEM MATER vol. 22, (10) 3197-3205.

Yang XY, Bruin RP, Dove MT(2010). Developing an End-to-End Scientific Workflow A Case Study Using a Comprehensive Workflow Platform in e-Science. COMPUT SCI ENG vol. 12, (3) 52-61.

Cope ER, Dove MT(2010). Evaluation of domain models for β-cristobalite from the pair distribution function. J Phys Condens Matter vol. 22, (12)

Cliffe MJ, Dove MT, Drabold DA, Goodwin AL(2010). Structure determination of disordered materials from diffraction data. Phys Rev Lett vol. 104, (12)

Bennett TD, Goodwin AL, Dove MT, Keen DA, Tucker MG, Barney ER, Soper AK, Bithell EG et al.(2010). Structure and properties of an amorphous metal-organic framework. Phys Rev Lett vol. 104, (11)

Ortega-Castro J, Hernandez-Haro N, Dove MT, Hernandez-Laguna A, Sainz-Diaz CI(2010). Density 7 functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates. AM MINERAL vol. 95, (2-3) 209-220.

Dove MT (2010). Introduction to the theory of lattice dynamics. NEUTRONS ET SIMULATIONS, JDN 18. 123-159.

Yang XY, Dove M, Bruin R(2010). User-centered Design Practice for Grid-enabled Simulation in e-Science. NEW GENERAT COMPUT vol. 28, (2) 147-159.

Goodwin AL, Dove MT, Chippindale AM, Hibble SJ, Pohl AH, Hannon AC(2009). Aperiodicity, structure, and dynamics in Ni(CN)(2). PHYS REV B vol. 80, (5) Article 054101,

Tang YZ, Chappell HF, Dove MT, Reeder RJ, Lee YJ(2009). Zinc incorporation into hydroxylapatite. BIOMATERIALS vol. 30, (15) 2864-2872.

Walker AM, Bruin RP, Dove MT, White TOH, Kleese van Dam K, Tyer RP(2009). Integrating computing, data and collaboration grids: the RMCS tool. Philos Trans A Math Phys Eng Sci vol. 367, (1890) 1047-1050.

White TOH, Bruin RP, Chiang G-T, Dove MT, Tyer RP, Walker AM(2009). Lessons in scientific data interoperability: XML and the eMinerals project. Philos Trans A Math Phys Eng Sci vol. 367, (1890) 1041-1046.

Frame I, Austen KF, Calleja M, Dove MT, White TOH, Wilson DJ(2009). New tools to support collaboration and virtual organizations. Philos Trans A Math Phys Eng Sci vol. 367, (1890) 1051-1056.

Salje EKH, Artacho E, Austen KF, Bruin RP, Calleja M, Chappell HF, Chiang G-T, Dove MT et al. (2009). eScience for molecular-scale simulations and the eMinerals project. Philos Trans A Math Phys Eng Sci. vol. 367, 967-985.

Trachenko K, Brazhkin VV, Ferlat G, Dove MT, Artacho E(2008). First-principles calculations of structural changes in B2O3 glass under pressure. PHYS REV B vol. 78, (17) Article 172102,

Bruin RP, White TOH, Walker AM, Austen KF, Dove MT, Tyer RP, Couch PA, Todorov IT et al. (2008). Job submission to grid computing environments. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE. vol. 20, 1329-1340.

Walker AM, Tyer RP, Bruin RP, Dove MT(2008). The compressibility and high pressure structure of diopside from first principles simulation. PHYS CHEM MINER vol. 35, (7) 359-366.

Goodwin AL, Keen DA, Tucker MG, Dove MT, Peters L, Evans JSO(2008). Argentophilicity-dependent colossal thermal expansion in extended prussian blue analogues. J Am Chem Soc vol. 130, (30) 9660-9661.

Brazhkin VV, Katayama Y, Trachenko K, Tsiok OB, Lyapin AG, Artacho E, Dove M, Ferlat G et al.(2008). Nature of the structural transformations in B2O3 glass under High Pressure. Physical Review Letters vol. 101, (3)

Conterio MJ, Goodwin AL, Tucker MG, Keen DA, Dove MT, Peters L, Evans JSO(2008). Local structure in Ag-3[Co(CN)(6)]: colossal thermal expansion, rigid unit modes and argentophilic interactions. J PHYS-CONDENS MAT vol. 20, (25) Article 255225,

Calleja M, Goodwin AL, Dove MT(2008). Origin of the colossal positive and negative thermal expansion in Ag-3[Co(CN)(6)]: an ab initio density functional theory study. J PHYS-CONDENS MAT vol. 20, (25) Article 255226,

Goodwin AL, Calleja M, Conterio MJ, Dove MT, Evans JSO, Keen DA, Peters L, Tucker MG(2008). Colossal positive and negative thermal expansion in the framework material Ag3[Co(CN)6]. Science vol. 319, (5864) 794-797.

Austen KF, White TOH, Marmier A, Parker SC, Artacho E, Dove MT(2008). Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. J PHYS-CONDENS MAT vol. 20, (3) Article 035215,

Goodwin AL, Redfern SAT, Dove MT, Keen DA, Tucker MG(2007). Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study. PHYS REV B vol. 76, (17) Article 174114,

Tucker MG, Keen DA, Evans JSO, Dove MT (2007). Local structure in ZrW2O8 from neutron total scattering. JOURNAL OF PHYSICS-CONDENSED MATTER. vol. 19,

Hui Q, Dove MT, Tucker MG, Redfern SAT, Keen DA(2007). Neutron total scattering and reverse Monte Carlo study of cation ordering in Ca(x)Sr(1-x)TiO(3). J Phys Condens Matter vol. 19, (33)

Tucker MG, Keen DA, Dove MT, Goodwin AL, Hui Q (2007). RMCProfile: reverse Monte Carlo for polycrystalline materials. JOURNAL OF PHYSICS-CONDENSED MATTER. vol. 19,

Dove MT, Pryde AKA, Heine V, Hammonds KD(2007). Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates. J PHYS-CONDENS MAT vol. 19, (27) Article 275209,

Bismayer U, Dove MT, Artacho E, Scott JF, Redfern SAT(2007). Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS. J PHYS-CONDENS MAT vol. 19, (27) Article 270301,

Walker AM, Sullivan LA, Trachenko K, Bruin RP, White TOH, Dove MT, Tyer RP, Todorov IT et al.(2007). The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study. J PHYS-CONDENS MAT vol. 19, (27) Article 275210,

Trachenko K, Brazhkin VV, Tsiok OB, Dove MT, Salje EKH(2007). Logarithmic relaxation in radiation-amorphized zircon. PHYS REV B vol. 76, (1) Article 012103,

Cope ER, Dove MT(2007). Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program. J APPL CRYSTALLOGR vol. 40, 589-594.

Keen DA, Goodwin AL, Tucker MG, Dove MT, Evans JSO, Crichton WA, Brunelli M(2007). Structural description of pressure-induced amorphization in ZrW2O8. PHYS REV LETT vol. 98, (22) Article 225501,

Trachenko K, Brazhkin VV, Tsiok OB, Dove MT, Salje EKH(2007). Pressure-induced structural transformation in radiation-amorphized zircon. Phys Rev Lett vol. 98, (13)

Todorov IT, Allan NL, Purton JA, Dove MT, Smith W (2007). Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores. JOURNAL OF MATERIALS SCIENCE. vol. 42, 1920-1930.

Goodwin AL, Dove MT, Tucker MG, Keen DA(2007). MnO spin-wave dispersion curves from neutron powder diffraction. PHYS REV B vol. 75, (7) Article 075423,

Hernandez-Laguna A, Escamilla-Roa E, Timon V, Dove MT, Sainz-Diaz CI(2006). DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2 : 1 phyllosilicates. PHYS CHEM MINER vol. 33, (10) 655-666.

Goodwin AL, Tucker MG, Cope ER, Dove MT, Keen DA (2006). Dynamics from diffraction. PHYSICA B-CONDENSED MATTER. vol. 385, 285-287.

Bewley RI, Eccleston RS, McEwen KA, Hayden SM, Dove MT, Bennington SM, Treadgold JR, Coleman RLS (2006). MERLIN, a new high count rate spectrometer at ISIS. PHYSICA B-CONDENSED MATTER. vol. 385-86, 1029-1031.

Dove MT, Sullivan LA, Walker AM, Bruin RP, White TOH, Trachenko K, Murray-Rust P, Todorov IT et al.(2006). Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project. MOL SIMULAT vol. 32, (12-13) 945-952.

Trachenko K, Dove MT, Artacho E, Todorov IT, Smith W(2006). Atomistic simulations of resistance to amorphization by radiation damage. PHYS REV B vol. 73, (17) Article 174207,

Todorov IT, Purton JA, Allan NL, Dove MT(2006). Simulation of radiation damage in gadolinium pyrochlores. J PHYS-CONDENS MAT vol. 18, (7) 2217-2234.

Goodwin AL, Tucker MG, Dove MT, Keen DA(2006). Magnetic structure of MnO at 10 K from total neutron scattering data. Phys Rev Lett vol. 96, (4)

Goodwin AL, Tucker MG, Dove MT, Keen DA(2006). Magnetic Structure of MnO at 10 K from Total Neutron Scattering Data. PHYSICAL REVIEW LETTERS vol. 96, (4) Article ARTN 047209,

Sutton SR, Caffee MW, Dove MT(2006). Synchrotron radiation, neutron, and mass spectrometry techniques at user facilities. ELEMENTS vol. 2, (1) 15-21.

Goodwin AL, Wells SA, Dove MT(2006). Cation substitution and strain screening in framework structures: The role of rigid unit modes. CHEM GEOL vol. 225, (3-4) 213-221.

Chiang GT, Dove M, Ballard S, Bostater C, Frame I (2006). A grid enabled Monte Carlo Hyperspectral Synthetic Image Remote Sensing Model (GRID-MCHSIM) for coastal water quality algorithm. Remote Sensing of the Ocean, Sea Ice, and Large Water Regions 2006. Editors: Bostater, CR, Neyt, X, Mettikas, SP, VelezReyes, M et al., vol. 6360, U79-U89.

White TOH, Tyer RP, Bruin RP, Dove MT, Austen KF (2006). A lightweight, scriptable, web-based frontend to the SRB. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 209-216.

Walker AM, Dove MT, Sullivan LA, Trachenko K, Bruin RP, White TO, Murray-RuSt P, Tyer RP et al. (2006). Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 653-660.

White TOH, Murray-Rust P, Couch PA, Tyer RP, Bruin RP, Todorov IT, Wilson DJ, Dove MT et al. (2006). Application and uses of CML within the eMinerals project. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 606-613.

Tyer RP, Couch PA, van Dam KK, Todorov IT, Bruin RP, White TOH, Walker AM, Austen KF et al. (2006). Automatic metadata capture and grid computing. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 381-384.

Todorov IT, Smith W, Trachenko K, Dove MT(2006). DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. J MATER CHEM vol. 16, (20) 1911-1918.

He LG, Dove M, Hayes M, Murray-Rust P, Calleja M, Yang X, Mman V (2006). Developing lightweight application execution mechanisms in grids. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 201-208.

Bruin RP, White TOH, Walker AM, Austen KF, Dove MT, Tyer RP, Couch PA, Todorov IT et al. (2006). Job submission to grid computing environments. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 754-761.

Yang X, Dove MT, Hayes M, Calleja M, He L (2006). Survey of major tools and technologies for grid-enabled portal development. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 353-356.

Austen KF, White TOH, Bruin RP, Dove MT, Artacho E, Tyer RP (2006). Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies. Proceedings of the UK e-Science All Hands Meeting 2006. Editors: Cox, SJ, 645-652.

Tucker MG, Goodwin AL, Dove MT, Keen DA, Wells SA, Evans JSO(2005). Negative thermal expansion in ZrW2O8: mechanisms, rigid unit modes, and neutron total scattering. Phys Rev Lett vol. 95, (25)

Goodwin AL, Tucker MG, Cope ER, Dove MT, Keen DA(2005). Model-independent extraction of dynamical information from powder diffraction data. PHYS REV B vol. 72, (21) Article 214304,

Bruin RP, Dove MT, Calleja M, Tucker AG(2005). Building and managing the eMinerals clusters: A case study in grid-enabled cluster operation. COMPUT SCI ENG vol. 7, (6) 30-37.

Dove MT, Swainson IP, Powell BM, Tennant DC(2005). Neutron powder diffraction study of the orientational order-disorder phase transition in calcite, CaCO3. PHYS CHEM MINER vol. 32, (7) 493-503.

Stone HJ, Tucker MG, Meducin FM, Dove MT, Redfern SAT, Le Godec Y, Marshall WG(2005). Temperature measurement in a Paris-Edinburgh cell by neutron resonance spectroscopy. J APPL PHYS vol. 98, (6) Article 064905,

Stone HJ, Tucker MG, Le Godec Y, Meducin FM, Cope ER, Hayward SA, Ferlat GPJ, Marshall WG et al.(2005). Remote determination of sample temperature by neutron resonance spectroscopy. NUCL INSTRUM METH A vol. 547, (2-3) 601-615.

Trachenko K, Pruneda JM, Artacho E, Dove MT(2005). How the nature of the chemical bond governs resistance to amorphization by radiation damage. PHYS REV B vol. 71, (18) Article 184104,

Du Z, de Leeuw NH, Grau-Crespo R, Wilson PB, Brodholt JP, Calleja M, Dove MT(2005). A computational study of the the structures and stabilities effect of Li-K solid solutions on of layered silicate materials - an application of the use of Condor pools in molecular simulation. MOL SIMULAT vol. 31, (5) 339-347.

Pruneda JM, le Polles L, Farnan I, Trachenko K, Dove MT, Artacho E(2005). Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4. MOL SIMULAT vol. 31, (5) 349-354.

Calleja M, Bruin R, Tucker MG, Dove MT, Tyer R, Blanshard L, van Dam KK, Allan RJ et al.(2005). Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid. MOL SIMULAT vol. 31, (5) 303-313.

Dove MT, de Leeuw NH(2005). Grid computing and molecular simulations: the vision of the eMinerals project. MOL SIMULAT vol. 31, (5) 297-301.

Trachenko K, Dove MT, Salje EKH, Todorov I, Smith W, Pruneda M, Artacho E(2005). Radiation damage in the bulk and at the surface. MOL SIMULAT vol. 31, (5) 355-359.

Dove MT, Calleja M, Bruin R, Wakelin J, Tucker MG, Lewais GJ, Hasan SM, Alexandrov VN et al.(2005). The eMinerals collaboratory: tools and experience. MOL SIMULAT vol. 31, (5) 329-337.

Chapman C, Wakelin J, Artacho E, Dove MT, Calleja M, Bruin R, Emmerich W(2005). Workflow issues in atomistic simulations. MOL SIMULAT vol. 31, (5) 323-328.

Tucker MG, Keen DA, Dove MT, Trachenko K (2005). Refinement of the Si-O-Si bond angle distribution in vitreous silica. JOURNAL OF PHYSICS-CONDENSED MATTER. vol. 17, S67-S75.

Keen DA, Tucker MG, Dove MT (2005). Reverse Monte Carlo modelling of crystalline disorder. JOURNAL OF PHYSICS-CONDENSED MATTER. vol. 17, S15-S22.

Hui Q, Tucker MG, Dove MT, Wells SA, Keen DA (2005). Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. JOURNAL OF PHYSICS-CONDENSED MATTER. vol. 17, S111-S124.

Palin EJ, Dove MT, Welch MD, Redfern SAT(2005). Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles. MINERAL MAG vol. 69, (1) 1-20.

Lewis GJ, Hasan SM, Alexandrov VN, Dove MT, Calleja M (2005). Multicast application sharing tool - Facilitating the eMinerals Virtual Organisation. COMPUTATIONAL SCIENCE - ICCS 2005, PT 3. Editors: Sunderam, VS, VanAlbada, GD, Sloot, PMA, Dongarra, JJ et al., vol. 3516, 359-366.

Trachenko K, Dove MT(2004). Local events and stretched-exponential relaxation in glasses. PHYS REV B vol. 70, (13) Article 132202,

Trachenko K, Pruneda M, Artacho E, Dove MT(2004). Radiation damage effects in the perovskite CaTiO3 and resistance of materials to amorphization. PHYS REV B vol. 70, (13) Article 134112,

Trachenko K, Dove MT, Brazhkin V, El'kin FS(2004). Network rigidity and properties of SiO2 and GeO2 glasses under pressure. Phys Rev Lett vol. 93, (13)

Richards K, Bithell M, Dove M, Hodge R(2004). Discrete-element modelling: methods and applications in the environmental sciences. Philos Trans A Math Phys Eng Sci vol. 362, (1822) 1797-1816.

Goodwin AL, Tucker MG, Dove MT, Keen DA(2004). Phonons from powder diffraction: a quantitative model-independent evaluation. Phys Rev Lett vol. 93, (7)

Wells S, Dove M, Tucker M(2004). Reverse Monte Carlo with geometric analysis - RMC+GA. J APPL CRYSTALLOGR vol. 37, 536-544.

Trachenko K, Dove MT, Geisler T, Todorov I, Smith B(2004). Radiation damage effects and percolation theory. J PHYS-CONDENS MAT vol. 16, (27) S2623-S2627.

Meducin F, Redfern SAT, Le Godec Y, Stone HJ, Tucker MG, Dove MT, Marshall WG(2004). Study of cation order-disorder in MgAl2O4 spinel by in situ neutron diffraction up 1600 K and 3.2 GPa. AM MINERAL vol. 89, (7) 981-986.

Sainz-Diaz CI, Palin EJ, Hernandez-Laguna A, Dove MT(2004). Effect of the tetrahedral charge on the order-disorder of the cation distribution in the octahedral sheet of smectites and illites by computational methods. CLAY CLAY MINER vol. 52, (3) 357-374.

Pruneda JM, Trachenko KO, Artacho E, Lumpkin G, Farnan I, Redfern SAT, Ashbrook SE, Whittle K et al. (2004). Effects of volume swelling in crystalline host phases for nuclear waste immobilization. GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 68, A110-A110.

Redfern SAT, Stone H, Dove MT, Meducin F (2004). In situ high-P/T behaviour of minerals by neutron scattering. GEOCHIMICA ET COSMOCHIMICA ACTA. vol. 68, A66-A66.

Craig MS, Warren MC, Dove MT, Gale JD, Sanchez-Portal D, Ordejon P, Soler JM, Artacho E(2004). Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling. PHYS CHEM MINER vol. 31, (1) 12-21.

Palin EJ, Dove MT, Hernandez-Laguna A, Sainz-Diaz CI(2004). A computational investigation of the Al/Fe/Mg order-disorder behavior in the dioctahedral sheet of phyllosilicates. AM MINERAL vol. 89, (1) 164-175.

Calleja M, Dove MT (2004). Calculating activation energies in diffusion processes using a Monte Carlo approach in a grid environment. COMPUTATIONAL SCIENCE - ICCS 2004, PROCEEDINGS. Editors: Bubak, M, DickVanAlbada, G, Sloot, PMA, Dongarra, JJ et al., vol. 3039, 483-490.

Palin EJ, Dove MT(2004). Investigation of Al/Si ordering in tetrahedral phyllosilicate sheets by Monte Carlo simulation. AM MINERAL vol. 89, (1) 176-184.

Trachenko K, Dove MT, Pruneda M, Artacho E, Salje E, Geisler T, Todorov I, Smith B (2004). Radiation-induced structural changes, percolation effects and resistance to amorphization by radiation damage. RADIATION EFFECTS AND ION-BEAM PROCESSING OF MATERIALS. Editors: Wang, LM, Fromknecht, R, Snead, LL, Downey, DF et al., vol. 792, 509-524.

Whittle KR, Ashbrook SE, Redfern SAT, Lumpkin GR, Attfield JP, Dove M, Farnan I (2004). Structural studies of hollandite-based radioactive waste forms. SCIENTIFIC BASIS FOR NUCLEAR WASTE MANAGEMENT XXVII. Editors: Oversby, VM, Werme, LO, vol. 807, 339-344.

Trachenko K, Dove MT, Brazhkin VV, Phillips JC(2003). Rigidity and logarithmic relaxation in network glasses. J PHYS-CONDENS MAT vol. 15, (49) L743-L748.

Geisler T, Trachenko K, Rios S, Dove MT, Salje EKH(2003). Impact of self-irradiation damage on the aqueous durability of zircon (ZrSiO4): implications for its suitability as a nuclear waste form. J PHYS-CONDENS MAT vol. 15, (37) L597-L605.

Trachenko K, Dove MT, Salje EKH(2003). Reply to comment on 'large swelling and percolation in irradiated zircon'. J PHYS-CONDENS MAT vol. 15, (37) 6457-6471.

Palin EJ, Guiton BS, Craig MS, Welch MD, Dove MT, Redfern SAT (2003). Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy. EUROPEAN JOURNAL OF MINERALOGY. vol. 15, 893-901.

Le Godec Y, Dove MT, Redfern SAT, Tucker MG, Marshall WG, Syfosse G, Klotz S (2003). Recent developments using the Paris-Edinburgh cell for neutron diffraction at high pressure and high temperature and some applications. HIGH PRESSURE RESEARCH. vol. 23, 281-287.

Archer TD, Birse SEA, Dove MT, Redfern SAT, Gale JD, Cygan RT(2003). An interatomic potential model for carbonates allowing for polarization effects. PHYS CHEM MINER vol. 30, (7) 416-424.

Swainson IP, Dove MT, Palmer DC(2003). Infrared and Raman spectroscopy studies of the alpha-beta phase transition in cristobalite. PHYS CHEM MINER vol. 30, (6) 353-365.

Sainz-Diaz CI, Palin EJ, Dove MT, Hernandez-Laguna A(2003). Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites. AM MINERAL vol. 88, (7) 1033-1045.

Sainz-Diaz CI, Palin EJ, Hernandez-Laguna A, Dove MT(2003). Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations. PHYS CHEM MINER vol. 30, (6) 382-392.

Palin EJ, Dove MT, Redfern SAT, Sainz-Diaz CI, Lee WT(2003). Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. PHYS CHEM MINER vol. 30, (5) 293-304.

Trachenko K, Dove MT(2003). Intermediate state in pressurized silica glass: Reversibility window analogue. PHYS REV B vol. 67, (21) Article 212203,

Calleja M, Dove MT, Salje EKH(2003). Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study. J PHYS-CONDENS MAT vol. 15, (14) 2301-2307.

Trachenko K, Dove MT(2003). Compressibility, kinetics, and phase transition in pressurized amorphous silica. PHYS REV B vol. 67, (6) Article 064107,

Trachenko K, Dove MT, Salje EKH(2003). Large swelling and percolation in irradiated zircon. J PHYS-CONDENS MAT vol. 15, (2) L1-L7.

Haines J, Cambon O, Keen DA, Tucker MG, Dove MT(2002). Structural disorder and loss of piezoelectric properties in alpha-quartz at high temperature. APPL PHYS LETT vol. 81, (16) 2968-2970.

Trachenko K, Dove MT(2002). Densification of silica glass under pressure. J PHYS-CONDENS MAT vol. 14, (32) 7449-7459.

Palin EJ, Trachenko KO, Dove MT (2002). Computer simulation study of low-energy excitations of silicate glasses. JOURNAL OF PHYSICS-CONDENSED MATTER. vol. 14, 4857-4879.

Wells SA, Dove MT, Tucker MG, Trachenko K(2002). Real-space rigid-unit-mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica. J PHYS-CONDENS MAT vol. 14, (18) 4645-4657.

Wells SA, Dove MT, Tucker MG(2002). Finding best-fit polyhedral rotations with geometric algebra. J PHYS-CONDENS MAT vol. 14, (17) 4567-4584.

Trachenko K, Dove MT, Salje EKH(2002). Erratum: Publisher's note: Structural changes in zircon under α-decay irradiation (Physical Review B - Condensed Matter and Materials Physics (2002) 65 (180102)). Physical Review B - Condensed Matter and Materials Physics vol. 65, (18)

Trachenko K, Dove MT, Salje EKH(2002). Structural changes in zircon under alpha-decay irradiation. PHYS REV B vol. 65, (18) Article 180102,

Trachenko K, Dove MT, Salje EKH(2002). Structural changes in zircon under alpha-decay irradiation (vol B 65, art no 180102, 2002). PHYSICAL REVIEW B vol. 65, (18) Article ARTN 189902,

Dove MT(2002). An introduction to the use of neutron scattering methods in mineral sciences. EUR J MINERAL vol. 14, (2) 203-224.

Dove MT, Tucker MG, Keen DA(2002). Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials. EUR J MINERAL vol. 14, (2) 331-348.

Trachenko K, Dove MT, Heine V(2002). Origin of the T1+alpha dependence of the heat capacity of glasses at low temperature. PHYS REV B vol. 65, (9) Article 092201,

Trachenko K, Dove MT(2002). Floppy modes in silica glass under pressure. J PHYS-CONDENS MAT vol. 14, (6) 1143-1152.

Tucker MG, Dove MT, Keen DA (2002). Total scattering and reverse Monte Carlo modelling of disordered crystalline materials. FROM SEMICONDUCTORS TO PROTEINS: BEYOND THE AVERAGE STRUCTURE. Editors: Billinge, SJL, Thorpe, MF, 85-103.

Trachenko K, Dove MT, Salje EKH(2001). Atomistic modelling of radiation damage in zircon. 2001 International Conference on Computational Nanoscience - ICCN 2001145-148.

Tucker MG, Dove MT, Keen DA(2001). MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers. J APPL CRYSTALLOGR vol. 34, 780-782.

Le Godec Y, Dove MT, Francis DJ, Kohn SC, Marshall WG, Pawley AR, Price GD, Redfern SAT et al.(2001). Neutron diffraction at simultaneous high temperatures and pressures, with measurement of temperature by neutron radiography. MINERAL MAG vol. 65, (6) 737-748.

Trachenko K, Dove MT, Heine V(2001). Simulation of two-level tunneling states and floppy modes in silica glass. 2001 International Conference on Computational Nanoscience - ICCN 2001121-124.

Calleja M, Dove MT, Salje EKH(2001). Anisotropic ionic transport in quartz: the effect of twin boundaries. J PHYS-CONDENS MAT vol. 13, (42) 9445-9454.

Tucker MG, Dove MT, Keen DA(2001). Application of the reverse Monte Carlo method to crystalline materials. J APPL CRYSTALLOGR vol. 34, 630-638.

Palin EJ, Dove MT, Redfern SAT, Bosenick A, Sainz-Diaz CI, Warren MC(2001). Computational study of tetrahedral Al-Si ordering in muscovite. PHYS CHEM MINER vol. 28, (8) 534-544.

Tucker MG, Keen DA, Dove MT(2001). A detailed structural characterization of quartz on heating through the alpha-beta phase transition. MINERAL MAG vol. 65, (4) 489-507.

Sainz-Diaz CI, Hernandez-Laguna A, Dove MT(2001). Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites. PHYS CHEM MINER vol. 28, (5) 322-331.

Bosenick A, Dove MT, Myers ER, Palin EJ, Sainz-Diaz CI, Guiton BS, Warren MC, Craig MS et al.(2001). Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. MINERAL MAG vol. 65, (2) 193-219.

Meyer HW, Marion S, Sondergeld P, Carpenter MA, Knight KS, Redfern SAT, Dove MT(2001). Displacive components of the low-temperature phase transitions in lawsonite. AM MINERAL vol. 86, (4) 566-577.

Warren MC, Dove MT, Myers ER, Bosenick A, Palin EJ, Sainz-Diaz CI, Guiton BS, Redfern SAT(2001). Monte Carlo methods for the study of cation ordering in minerals. MINERAL MAG vol. 65, (2) 221-248.

Bosenick A, Dove MT, Heine V, Geiger CA(2001). Scaling of thermodynamic mixing properties in garnet solid solutions. PHYS CHEM MINER vol. 28, (3) 177-187.

Trachenko KO, Dove MT, Salje EKH(2001). Atomistic modelling of radiation damage in zircon. J PHYS-CONDENS MAT vol. 13, (9) 1947-1959.

Sainz-Diaz CI, Hernandez-Laguna A, Dove MT(2001). Modeling of dioctahedral 2 : 1 phyllosilicates by means of transferable empirical potentials. PHYS CHEM MINER vol. 28, (2) 130-141.

Tucker MG, Squires MP, Dove MT, Keen DA(2001). Dynamic structural disorder in cristobalite: neutron total scattering measurement and reverse Monte Carlo modelling. J PHYS-CONDENS MAT vol. 13, (3) 403-423.

Le Godec Y, Dove MT, Redfern SAT, Tucker MG, Marshall WG, Syfosse G, Besson JM(2001). A new high P-T cell for neutron diffraction up to 7 GPa and 2000 K with measurement of temperature by neutron radiography. HIGH PRESSURE RES vol. 21, (5) 263-280.

Tucker MG, Dove MT, Keen DA(2000). Simultaneous analysis of changes in long-range and short-range structural order at the displacive phase transition in quartz. J PHYS-CONDENS MAT vol. 12, (48) L723-L730.

Lee WT, Dove MT, Salje EKH(2000). Surface relaxations in hydroxyapatite. J PHYS-CONDENS MAT vol. 12, (48) 9829-9841.

Withers RL, Tabira Y, Valgoma JA, Aroyo M, Dove MT(2000). The inherent displacive flexibility of the hexacelsian tetrahedral framework and its relationship to polymorphism in Ba-hexacelsian. PHYS CHEM MINER vol. 27, (10) 747-756.

Trachenko KO, Dove MT, Harris MJ, Heine V(2000). Dynamics of silica glass: two-level tunnelling states and low-energy floppy modes. J PHYS-CONDENS MAT vol. 12, (37) 8041-8064.

Tucker MG, Dove MT, Keen DA(2000). Direct measurement of the thermal expansion of the Si-O bond by neutron total scattering. J PHYS-CONDENS MAT vol. 12, (26) L425-L430.

Dove MT, Hammonds KD, Harris MJ, Heine V, Keen DA, Pryde AKA, Trachenko K, Warren MC(2000). Amorphous silica from the Rigid Unit Mode approach. MINERAL MAG vol. 64, (3) 377-388.

Dove MT, Craig MS, Keen DA, Marshall WG, Redfern SAT, Trachenko KO, Tucker MG(2000). Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2. MINERAL MAG vol. 64, (3) 569-576.

Harris MJ, Dove MT, Parker JM(2000). Floppy modes and the Boson peak in crystalline and amorphous silicates: an inelastic neutron scattering study. MINERAL MAG vol. 64, (3) 435-440.

Trachenko K, Dove MT, Salje E(2000). Modelling the percolation-type transition in radiation damage. J APPL PHYS vol. 87, (11) 7702-7707.

Bosenick A, Dove MT, Geiger CA(2000). Simulation studies on the pyrope-grossular garnet solid solution. PHYS CHEM MINER vol. 27, (6) 398-418.

Farnan I, Dove MT(2000). Structure and dynamics of silicate glasses and melts. MINERAL MAG vol. 64, (3) 373-376.

Keen DA, Dove MT(2000). Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure. MINERAL MAG vol. 64, (3) 447-457.

Warren MC, Dove MT, Redfern SAT(2000). Disordering of MgAl2O4 spinel from first principles. MINERAL MAG vol. 64, (2) 311-317.

Dove MT, Pryde AKA, Keen DA(2000). Phase transitions in tridymite studied using 'Rigid Unit Mode' theory, Reverse Monte Carlo methods and molecular dynamics simulations. MINERAL MAG vol. 64, (2) 267-283.

Hayward SA, Pryde AKA, de Dombal RF, Carpenter MA, Dove MT(2000). Rigid Unit Modes in disordered nepheline: a study of a displacive incommensurate phase transition. PHYS CHEM MINER vol. 27, (4) 285-290.

Warren MC, Dove MT, Redfern SAT(2000). Ab initio simulations of cation ordering in oxides: application to spinel. J PHYS-CONDENS MAT vol. 12, (4) L43-L48.

Dove MT, Bosenick A, Myers ER, Warren MC, Redfern SAT(2000). Modelling in relation to cation ordering. PHASE TRANSIT vol. 71, (3) 205-226.

Dove MT, Trachenko KO, Tucker MG, Keen DA(2000). Rigid unit modes in framework structures: Theory, experiment and applications. REV MINERAL GEOCHEM vol. 39, 1-33.

Keen DA, Dove MT(1999). Local structures of amorphous and crystalline phases of silica, SiO2, by neutron total scattering. J PHYS-CONDENS MAT vol. 11, (47) 9263-9273.

Lee WT, Salje EKH, Dove MT(1999). Effect of surface relaxations on the equilibrium growth morphology of crystals: platelet formation. J PHYS-CONDENS MAT vol. 11, (38) 7385-7410.

Heine V, Welche PRL, Dove MT(1999). Geometrical origin and theory of negative thermal expansion in framework structures. J AM CERAM SOC vol. 82, (7) 1793-1802.

Gambhir M, Dove MT, Heine V(1999). Rigid unit modes and dynamic disorder: SiO2 cristobalite and quartz. PHYS CHEM MINER vol. 26, (6) 484-495.

Dove MT, Gambhir M, Heine V(1999). Anatomy of a structural phase transition: theoretical analysis of the displacive phase transition in quartz and other silicates. PHYS CHEM MINER vol. 26, (4) 344-353.

Harrison RJ, Dove MT, Knight KS, Putnis A(1999). In-situ neutron diffraction study of non-convergent cation ordering in the (Fe3O4)(1-x)(MgAl2O4)(x) spinel solid solution. AM MINERAL vol. 84, (4) 555-563.

Harris MJ, Bennington SM, Dove MT, Parker JM (1999). On the wave vector dependence of the Boson peak in silicate glasses and crystals. PHYSICA B-CONDENSED MATTER. vol. 263, 357-360.

Dove MT, Keen DA (1999). Atomic structure of disordered materials. MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS. Editors: Wright, K, Catlow, R, vol. 543, 371-387.

Salje EKH, Dove MT, Tsatskis I, Locherer K, Chrosch J(1999). Fluctuations and some strain related interaction mechanisms in structural phase transitions. PHASE TRANSIT vol. 67, (4) 539-+.

Dove MT (1999). Introduction to the theory of displacive phase transitions. MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS. Editors: Wright, K, Catlow, R, vol. 543, 427-450.

Dove MT (1999). Order/disorder phenomena in minerals: Ordering phase transitions and solid solutions. MICROSCOPIC PROPERTIES AND PROCESSES IN MINERALS. Editors: Wright, K, Catlow, R, vol. 543, 451-475.

Pryde AKA, Dove MT(1998). On the sequence of phase transitions in tridymite. PHYS CHEM MINER vol. 26, (2) 171-179.

Welche PRL, Heine V, Dove MT(1998). Negative thermal expansion in beta-quartz. PHYS CHEM MINER vol. 26, (1) 63-77.

Trachenko K, Dove MT, Hammonds KD, Harris MJ, Heine V(1998). Low energy dynamics and tunneling states in silica glass. PHYS REV LETT vol. 81, (16) 3431-3434.

Pryde AKA, Dove MT, Heine V(1998). Simulation studies of ZrW2O8 at high pressure. J PHYS-CONDENS MAT vol. 10, (38) 8417-8428.

Harris MJ, Hagen ME, Dove MT, Swainson IP(1998). Inelastic neutron scattering, phonon softening, and the phase transition in sodium nitrate, NaNO3. J PHYS-CONDENS MAT vol. 10, (30) 6851-6861.

Harris MJ, Dove MT, Swainson IP, Hagen ME(1998). Anomalous dynamical effects in calcite CaCO3. J PHYS-CONDENS MAT vol. 10, (25) L423-L429.

Myers ER, Heine V, Dove MT(1998). Thermodynamics of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures. PHYS CHEM MINER vol. 25, (6) 457-464.

Hammonds KD, Bosenick A, Dove MT, Heine V(1998). Rigid unit modes in crystal structures with octahedrally coordinated atoms. AM MINERAL vol. 83, (5-6) 476-479.

Hammonds KD, Heine V, Dove MT(1998). Rigid-unit modes and the quantitative determination of the flexibility possessed by zeolite frameworks. J PHYS CHEM B vol. 102, (10) 1759-1767.

Carpenter MA, Salje EKH, Graeme-Barber A, Wruck B, Dove MT, Knight KS(1998). Calibration of excess thermodynamic properties and elastic constant variations associated with the alpha <->beta phase transition in quartz. AM MINERAL vol. 83, (1-2) 2-22.

Dove MT, Heine V, Hammonds KD, Gambhir M, Pryde AKA (1998). Short-range disorder and long-range order: Implications of the "Rigid Unit Mode" picture. LOCAL STRUCTURE FROM DIFFRACTION. Editors: Billinge, SJL, Thorpe, MF, 253-271.

Swainson IP, Dove MT, Harris MJ (1997). The phase transitions in calcite and sodium nitrate. PHYSICA B. vol. 241, 397-399.

Dove MT (1997). The use of Si-29 MAS-NMR and Monte Carlo methods in the study of Al/Si ordering in silicates. GEODERMA. vol. 80, 353-368.

Salje EKH, Rehmann S, Pobell F, Morris D, Knight KS, Herrmannsdorfer T, Dove MT(1997). Crystal structure and paramagnetic behaviour of epsilon-WO3-x. J PHYS-CONDENS MAT vol. 9, (31) 6563-6577.

Hammonds KD, Deng H, Heine V, Dove MT(1997). How floppy modes give rise to adsorption sites in zeolites. PHYS REV LETT vol. 78, (19) 3701-3704.

Dove MT, Keen DA, Hannon AC, Swainson IP(1997). Direct measurement of the Si-O bond length and orientational disorder in the high-temperature phase of cristobalite. PHYS CHEM MINER vol. 24, (4) 311-317.

Payne SJ, Harris MJ, Hagen ME, Dove MT(1997). A neutron diffraction study of the order-disorder phase transition in sodium nitrate. J PHYS-CONDENS MAT vol. 9, (11) 2423-2432.

Dove MT(1997). Theory of displacive phase transitions in minerals. AM MINERAL vol. 82, (3-4) 213-244.

Dove MT, Harris MJ, Hannon AC, Parker JM, Swainson IP, Gambhir M(1997). Floppy modes in crystalline and amorphous silicates. PHYS REV LETT vol. 78, (6) 1070-1073.

Gambhir M, Heine V, Dove MT (1997). A one-parameter model of a rigid-unit structure. PHASE TRANSITIONS. vol. 61, 125-&.

Dove MT (1997). Approaches to modelling the behaviour of ceramics and minerals. PHASE TRANSITIONS. vol. 61, 1-17.

Heine V, Dove MT, DeVita A, Ortega J, Myers E (1997). Computational studies of Si/Al ordering in aluminosilicate tetrahedral framework structures. PHASE TRANSITIONS. vol. 61, 51-66.

Hammonds KD, Heine V, Dove MT (1997). Insights into zeolite behaviour from the rigid unit mode model. PHASE TRANSITIONS. vol. 61, 155-172.

Dove MT, Redfern SAT(1997). Lattice simulation studies of the ferroelastic phase transitions in (Na,K)AlSi3O8 and(Sr,Ca)Al2Si2O8 feldspar solid solutions. AM MINERAL vol. 82, (1-2) 8-15.

Pryde AKA, Hammonds KD, Dove MT, Heine V, Gale JD, Warren MC (1997). Rigid unit modes and the negative thermal expansion in ZrW2O8. PHASE TRANSITIONS. vol. 61, 141-153.

Dove MT (1997). Silicates and soft modes. AMORPHOUS INSULATORS AND SEMICONDUCTORS. Editors: Thorpe, MF, Mitkova, MI, vol. 23, 349-383.

Redfern SAT, Dove MT, Wood DRR (1997). Static lattice simulation of feldspar solid solutions: Ferroelastic instabilities and order/disorder. PHASE TRANSITIONS. vol. 61, 173-194.

Palmer DC, Dove MT, Ibberson RM, Powell BM(1997). Structural behavior, crystal chemistry, and phase transitions in substituted leucite: High-resolution neutron powder diffraction studies. AM MINERAL vol. 82, (1-2) 16-29.

Pryde AKA, Hammonds KD, Dove MT, Heine V, Gale JD, Warren MC(1996). Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7. J PHYS-CONDENS MAT vol. 8, (50) 10973-10982.

Harris MJ, Dove MT, Godfrey KW(1996). A single-crystal neutron scattering study of lattice melting in ferroelastic Na2CO3. J PHYS-CONDENS MAT vol. 8, (38) 7073-7084.

Hammonds KD, Dove MT, Giddy AP, Heine V, Winkler B(1996). Rigid-unit phonon modes and structural phase transitions in framework silicates. AM MINERAL vol. 81, (9-10) 1057-1079.

Line CMB, Dove MT, Knight KS, Winkler B(1996). The low-temperature behaviour of analcime .1. High-resolution neutron powder diffraction. MINERAL MAG vol. 60, (400) 499-507.

Thayaparam S, Heine V, Dove MT, Hammonds KD(1996). A computational study of Al/Si ordering in cordierite. PHYS CHEM MINER vol. 23, (2) 127-139.

Dove MT, Thayaparam S, Heine V, Hammonds KD(1996). The phenomenon of low Al-Si ordering temperatures in aluminosilicate framework structures. AM MINERAL vol. 81, (3-4) 349-362.

Dove MT, Hammonds KD, Heine V, Withers RL, Xiao Y, Kirkpatrick RJ(1996). Rigid unit modes in the high-temperature phase of SiO2 tridymite: Calculations and electron diffraction. PHYS CHEM MINER vol. 23, (1) 56-62.

Dove MT, Gambhir M, Hammonds KD, Heine V, Pryde AKA (1996). Distortions of framework structures. PHASE TRANSITIONS. vol. 58, 121-143.

Dove MT, Heine V(1996). The use of Monte Carlo methods to determine the distribution of Al and Si cations in framework aluminosilicates from Si-29 MAS NMR data. AM MINERAL vol. 81, (1-2) 39-44.

Dove MT, Heine V, Hammonds KD(1995). Rigid unit modes in framework silicates. MINERAL MAG vol. 59, (397) 629-639.

SWAINSON IP, DOVE MT, HARRIS MJ(1995). NEUTRON POWDER DIFFRACTION STUDY OF THE FERROELASTIC PHASE-TRANSITION AND LATTICE MELTING IN SODIUM-CARBONATE, NA2CO3. J PHYS-CONDENS MAT vol. 7, (23) 4395-4417.

HARRIS MJ, DOVE MT, GODFREY KW(1995). OBSERVATION OF LATTICE MELTING IN A SINGLE-CRYSTAL - THE FERROELASTIC PHASE-TRANSITION IN NA2CO3. PHYS REV B vol. 51, (10) 6758-6760.

SWAINSON IP, DOVE MT(1995). MOLECULAR-DYNAMICS SIMULATION OF ALPHA-CRISTOBALITE AND BETA-CRISTOBALITE. J PHYS-CONDENS MAT vol. 7, (9) 1771-1788.

SWAINSON IP, DOVE MT(1995). ON THE THERMAL-EXPANSION OF BETA-CRISTOBALITE. PHYS CHEM MINER vol. 22, (1) 61-65.

HARRIS MJ, DOVE MT(1995). LATTICE MELTING AT STRUCTURAL PHASE-TRANSITIONS. MOD PHYS LETT B vol. 9, (2) 67-85.

BROWN RJC, LYNDENBELL RM, MCDONALD IR, DOVE MT(1994). CRYSTALLINE POTASSIUM PERRHENATE - A STUDY USING MOLECULAR-DYNAMICS AND LATTICE-DYNAMICS. J PHYS-CONDENS MAT vol. 6, (46) 9895-9902.

HAMMONDS KD, DOVE MT, GIDDY AP, HEINE V(1994). CRUSH - A FORTRAN PROGRAM FOR THE ANALYSIS OF THE RIGID-UNIT MODE SPECTRUM OF A FRAMEWORK STRUCTURE. AM MINERAL vol. 79, (11-12) 1207-1209.

LINE CMB, WINKLER B, DOVE MT(1994). QUASI-ELASTIC INCOHERENT NEUTRON-SCATTERING STUDY OF THE ROTATIONAL-DYNAMICS OF THE WATER-MOLECULES IN ANALCIME. PHYS CHEM MINER vol. 21, (7) 451-459.

SOLLICH P, HEINE V, DOVE MT(1994). THE GINZBURG INTERVAL IN SOFT-MODE PHASE-TRANSITIONS - CONSEQUENCES OF THE RIGID UNIT MODE PICTURE. J PHYS-CONDENS MAT vol. 6, (17) 3171-3196.

THAYAPARAM S, DOVE MT, HEINE V(1994). A COMPUTER-SIMULATION STUDY OF AL/SI ORDERING IN GEHLENITE AND THE PARADOX OF THE LOW TRANSITION-TEMPERATURE. PHYS CHEM MINER vol. 21, (1-2) 110-116.

SWAINSON IP, DOVE MT(1993). 1ST-PRINCIPLES STUDIES ON STRUCTURAL-PROPERTIES OF BETA-CRISTOBALITE. PHYS REV LETT vol. 71, (21) 3610-3610.

HARRIS MJ, COWLEY RA, SWAINSON IP, DOVE MT(1993). OBSERVATION OF LATTICE MELTING AT THE FERROELASTIC PHASE-TRANSITION IN NA2CO3. PHYS REV LETT vol. 71, (18) 2939-2942.

GIDDY AP, DOVE MT, PAWLEY GS, HEINE V(1993). THE DETERMINATION OF RIGID-UNIT MODES AS POTENTIAL SOFT MODES FOR DISPLACIVE PHASE-TRANSITIONS IN FRAMEWORK CRYSTAL-STRUCTURES. ACTA CRYSTALLOGR A vol. 49, 697-703.

SWAINSON IP, DOVE MT(1993). LOW-FREQUENCY FLOPPY MODES IN BETA-CRISTOBALITE. PHYS REV LETT vol. 71, (1) 193-196.

DOVE MT, COOL T, PALMER DC, PUTNIS A, SALJE EKH, WINKLER B(1993). ON THE ROLE OF AL-SI ORDERING IN THE CUBIC-TETRAGONAL PHASE-TRANSITION OF LEUCITE. AM MINERAL vol. 78, (5-6) 486-492.

DOVE MT, GIDDY AP, HEINE V (1993). RIGID UNIT MODE MODEL OF DISPLACIVE PHASE-TRANSITIONS IN FRAMEWORK SILICATES. PROCEEDINGS OF THE SYMPOSIUM ON THE STRUCTURAL CHEMISTRY OF SILICATES. Editors: Wright, AC, vol. 27, 65-75.

SWAINSON IP, DOVE MT, SCHMAHL WW, PUTNIS A(1992). NEUTRON POWDER DIFFRACTION STUDY OF THE AKERMANITE-GEHLENITE SOLID-SOLUTION SERIES. PHYS CHEM MINER vol. 19, (3) 185-195.

HAGEN M, DOVE MT, HARRIS MJ, STEIGENBERGER U, POWELL BM (1992). ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITION IN CALCITE. PHYSICA B. vol. 180, 276-278.

DOVE MT, HAGEN ME, HARRIS MJ, POWELL BM, STEIGENBERGER U, WINKLER B(1992). ANOMALOUS INELASTIC NEUTRON-SCATTERING FROM CALCITE. J PHYS-CONDENS MAT vol. 4, (11) 2761-2774.

DOVE MT, WINKLER B, LESLIE M, HARRIS MJ, SALJE EKH(1992). A NEW INTERATOMIC POTENTIAL MODEL FOR CALCITE - APPLICATIONS TO LATTICE-DYNAMICS STUDIES, PHASE-TRANSITION, AND ISOTOPE FRACTIONATION. AM MINERAL vol. 77, (3-4) 244-250.

WINKLER B, DOVE MT(1992). THERMODYNAMIC PROPERTIES OF MGSIO3 PEROVSKITE DERIVED FROM LARGE-SCALE MOLECULAR-DYNAMICS SIMULATIONS. PHYS CHEM MINER vol. 18, (7) 407-415.

SALJE EKH, RIDGWELL A, GUTTLER B, WRUCK B, DOVE MT, DOLINO G(1992). ON THE DISPLACIVE CHARACTER OF THE PHASE-TRANSITION IN QUARTZ - A HARD-MODE SPECTROSCOPY STUDY. J PHYS-CONDENS MAT vol. 4, (2) 571-577.

SCHMAHL WW, SWAINSON IP, DOVE MT, GRAEMEBARBER A(1992). LANDAU FREE-ENERGY AND ORDER PARAMETER BEHAVIOR OF THE ALPHA/BETA PHASE-TRANSITION IN CRISTOBALITE. Z KRISTALLOGR vol. 201, (1-2) 125-145.

HEINE V, CHEN X, DATTAGUPTA S, DOVE MT, EVANS A, GIDDY AP, MARAIS S, PADLEWSKI S et al. (1992). LANDAU THEORY REVISITED. FERROELECTRICS. vol. 128, 255-264.

DOVE MT, GIDDY AP, HEINE V (1992). ON THE APPLICATION OF MEAN-FIELD AND LANDAU THEORY TO DISPLACIVE PHASE-TRANSITIONS. FERROELECTRICS. vol. 136, 33-49.

WINKLER B, DOVE MT, LESLIE M(1991). STATIC LATTICE ENERGY MINIMIZATION AND LATTICE-DYNAMICS CALCULATIONS ON ALUMINOSILICATE MINERALS. AM MINERAL vol. 76, (3-4) 313-331.

WINKLER B, DOVE MT, SALJE EKH, LESLIE M, PALOSZ B(1991). PHONON STABILIZED POLYTYPISM IN PBI2 - INSITU RAMAN-SPECTROSCOPY AND TRANSFERABLE CORE SHELL-MODEL CALCULATIONS. J PHYS-CONDENS MAT vol. 3, (5) 539-550.

TAUTZ FS, HEINE V, DOVE MT, CHEN XJ(1991). RIGID UNIT MODES IN THE MOLECULAR-DYNAMICS SIMULATION OF QUARTZ AND THE INCOMMENSURATE PHASE-TRANSITION. PHYS CHEM MINER vol. 18, (5) 326-336.

DOVE MT(1990). SPONTANEOUS STRAIN ENERGIES ASSOCIATED WITH ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITIONS. MOL PHYS vol. 70, (3) 425-431.

NORMAND BGA, GIDDY AP, DOVE MT, HEINE V(1990). BIFURCATION BEHAVIOR IN STRUCTURAL PHASE-TRANSITIONS WITH MULTIWELL POTENTIALS. J PHYS-CONDENS MAT vol. 2, (16) 3737-3745.

GIDDY AP, DOVE MT, HEINE V (1990). THE NONANALYTIC NATURE OF LANDAU FREE-ENERGIES. FERROELECTRICS. vol. 104, 331-335.

GIDDY AP, DOVE MT, HEINE V(1989). WHAT DO LANDAU FREE-ENERGIES REALLY LOOK LIKE FOR STRUCTURAL PHASE-TRANSITIONS. J PHYS-CONDENS MAT vol. 1, (44) 8327-8335.

DOVE MT(1989). ON THE COMPUTER MODELING OF DIOPSIDE - TOWARD A TRANSFERABLE POTENTIAL FOR SILICATE MINERALS. AM MINERAL vol. 74, (7-8) 774-779.

DOVE MT, POWELL BM, PAWLEY GS, CHAPLOT SL, MIERZEJEWSKI A(1989). INELASTIC NEUTRON-SCATTERING DETERMINATION OF PHONON-DISPERSION CURVES IN THE MOLECULAR-CRYSTAL SYM-C6F3CL3. J CHEM PHYS vol. 90, (3) 1918-1923.

DOVE MT, POWELL BM(1989). NEUTRON-DIFFRACTION STUDY OF THE TRICRITICAL ORIENTATIONAL ORDER-DISORDER PHASE-TRANSITION IN CALCITE AT 1260-K. PHYS CHEM MINER vol. 16, (5) 503-507.

DOVE MT, POWELL BM, PAWLEY GS, BARTELL LS(1988). MONOCLINIC PHASE OF SF6 AND THE ORIENTATIONAL ORDERING TRANSITION. MOL PHYS vol. 65, (2) 353-358.

DOVE MT(1988). THE ELASTIC-CONSTANTS OF THE DISORDERED PHASE OF SF6 - A COMPUTER-SIMULATION CALCULATION. CHEM PHYS LETT vol. 150, (3-4) 303-306.

POWELL BM, DOVE MT, PAWLEY GS, BARTELL LS(1987). ORIENTATIONAL ORDERING AND THE LOW-TEMPERATURE STRUCTURE OF SF6. MOL PHYS vol. 62, (5) 1127-1141.

DOVE MT, LYNDENBELL RM(1986). A MODEL OF THE PARA-ELECTRIC PHASE OF THIOUREA. PHILOS MAG B vol. 54, (6) 443-463.

DOVE MT(1986). A SIMULATION STUDY OF THE DISORDERED PHASE OF CBR4 .1. SINGLE-PARTICLE PROPERTIES. J PHYS C SOLID STATE vol. 19, (18) 3325-3341.

DOVE MT, LYNDENBELL RM(1986). A SIMULATION STUDY OF THE DISORDERED PHASE OF CBR4 .2. COLLECTIVE PROPERTIES AND ROTATION TRANSLATION COUPLING. J PHYS C SOLID STATE vol. 19, (18) 3343-3363.

DOVE MT, FINCHAM D, HUBBARD RE(1986). DYNAMICS OF ORIENTATIONALLY DISORDERED CRYSTALS. J MOL GRAPHICS vol. 4, (2) 79-&.

DOVE MT, PAWLEY GS, DOLLING G, POWELL BM(1986). COLLECTIVE EXCITATIONS IN AN ORIENTATIONALLY FRUSTRATED SOLID - NEUTRON-SCATTERING AND COMPUTER-SIMULATION STUDIES OF SF6. MOL PHYS vol. 57, (4) 865-880.

DOVE MT, EWEN PJS(1985). A RAMAN-SCATTERING STUDY OF THE PRESSURE-INDUCED PHASE-TRANSITION IN S-TRIAZINE. J CHEM PHYS vol. 82, (4) 2026-2032.

DOVE M, FINCHAM D, HUBBARD R(1985). DYNAMICS OF PLASTIC CRYSTALS. J MOL GRAPHICS vol. 3, (3) 119-120.

PAWLEY GS, BRASS AM, DOVE MT, REFSON K(1985). MOLECULAR-DYNAMICS SIMULATIONS ON A PARALLEL COMPUTER, PLASTIC CRYSTALS AND RELATED SYSTEMS. J CHIM PHYS PCB vol. 82, (2-3) 249-257.

PAWLEY GS, DOVE MT(1985). QUATERNION-BASED REORIENTATION CONDITIONS FOR MOLECULAR-DYNAMICS ANALYSES. MOL PHYS vol. 55, (5) 1147-1157.

MITCHELL PW, DOVE MT(1985). SHAMGAR OXGOAD - A NEW APPROACH TO THE PROBLEM OF RESOLUTION CORRECTIONS FOR TRIPLE-AXIS NEUTRON INELASTIC-SCATTERING DATA USING PARALLEL PROCESSORS. J APPL CRYSTALLOGR vol. 18, (DEC) 493-498.

DOVE MT, PAWLEY GS(1984). A MOLECULAR-DYNAMICS SIMULATION STUDY OF THE ORIENTATIONALLY DISORDERED PHASE OF SULFUR-HEXAFLUORIDE. J PHYS C SOLID STATE vol. 17, (36) 6581-6599.

DOVE MT, PAWLEY GS(1983). A MOLECULAR-DYNAMICS SIMULATION STUDY OF THE PLASTIC CRYSTALLINE PHASE OF SULFUR-HEXAFLUORIDE. J PHYS C SOLID STATE vol. 16, (31) 5969-5983.

DOVE MT, HEILMANN IU, KJEMS JK, KURITTU J, PAWLEY GS(1983). A NEUTRON-SCATTERING STUDY OF PHONONS IN PER-DEUTERATED S-TRIAZINE. PHYS STATUS SOLIDI B vol. 120, (1) 173-181.

RAE AIM, DOVE MT(1983). A NEW THEORETICAL-MODEL FOR THE RE-ENTRANT PHASE-TRANSITIONS IN MALONONITRILE. J PHYS C SOLID STATE vol. 16, (17) 3233-3244.

PAWLEY GS, DOVE MT(1983). MOLECULAR-DYNAMICS ON A PARALLEL COMPUTER. HELV PHYS ACTA vol. 56, (1-3) 583-592.

EWEN PJS, DOVE MT(1983). RAMAN-SCATTERING STUDY OF THE PHASE-TRANSITION IN S-TRIAZINE. PHILOS MAG B vol. 47, (6) 641-654.

PAWLEY GS, DOVE MT(1983). THE ONE-DIMENSIONAL PLASTIC PHASE OF SF6 - A SIMULATION. CHEM PHYS LETT vol. 99, (1) 45-48.

DOVE MT, FARELLY G, RAE AIM, WRIGHT L(1983). THE RE-ENTRANT PHASE-TRANSITIONS IN MALONONITRILE - SPECIFIC-HEAT CAPACITY MEASUREMENTS. J PHYS C SOLID STATE vol. 16, (6) L195-L198.

DOVE MT, RAE AIM(1980). STRUCTURAL PHASE-TRANSITIONS IN MALONONITRILE. FARADAY DISCUSS vol. 69, (69) 98-106.