martin dove: publications - whut.edu.cnciee.whut.edu.cn/lxxm/bs/201603/p020160330328741173351.pdfa...

MARTIN DOVE: PUBLICATIONS

Journal papers

1. Structural phase transitions in malononitrile. MT Dove and AIM Rae. Faraday Discussions 69, 98–106, 1980

2. The re-entrant phase transitions in malononitrile: specific heat capacity. MT Dove, G Farally, AIM Rae and L Wright. Journal of Physics C: Solid State Physics 16, L195–L198, 1983

3. A new theoretical model for the re-entrant phase transitions in malononitrile. AIM Rae and MT Dove. Journal of Physics C: Solid State Physics 16, 3233–3244, 1983

4. A neutron scattering study of phonons in per-deuterated s-triazine. MT Dove, I Heilmann, J Kjems, J Kurittu and GS Pawley. Physica Status Solidi (b) 120, 173–181, 1983

5. Raman scattering study of the phase transition in s-triazine. PJS Ewen and MT Dove. Philosophical Magazine B47, 641–654, 1983

6. Molecular dynamics on a parallel computer. GS Pawley and MT Dove. Helvetica Physica Acta 56, 583–592, 1983

7. The one-dimensional plastic phase of SF6: A simulation. GS Pawley and MT Dove. Chemical Physics Letters 99, 45–48, 1983

8. A molecular dynamics simulation study of the plastic crystalline phase of sulphur hexafluoride. MT Dove and GS Pawley. Journal of Physics C: Solid State Physics 16, 5969–5983, 1983

9. A molecular dynamics simulation study of the orientationally disordered phase of sulphur hexafluoride. MT Dove and GS Pawley. Journal of Physics C: Solid State Physics 17, 6581–6599, 1984

10. A Raman scattering study of the pressure induced phase transition in s-triazine. MT Dove and PJS Ewen. Journal of Chemical Physics 82, 2026–2032, 1985

11. Molecular dynamics simulations on a parallel computer: Plastic crystals and related systems. GS Pawley, AM Brass, MT Dove and K Refson. Journal de Chimie Physic 82, 249–257, 1985

12. Quaternion-based reorientation conditions for molecular dynamics analyses. GS Pawley and MT Dove. Molecular Physics 55, 1147–1157, 1985

13. SHAMGAR'S OXGOAD: A new approach to the problem of resolution corrections for triple-axis neutron inelastic scattering data using parallel processors. PW Mitchell and MT Dove. Journal of Applied Crystallography 18, 493–498, 1985

14. Collective excitations in an orientationally frustrated solid: neutron scattering and computer simulation studies of SF6. MT Dove, GS Pawley, G Dolling and BM Powell. Molecular Physics 57, 865–880, 1986

15. Dynamics of orientationally disordered crystals. MT Dove, D Fincham and RE Hubbard. Journal of Molecular Graphics 4, 79, 1986

16. A simulation study of the disordered phase of CBr4 I: Single particle properties. MT Dove. Journal of Physics C: Solid State Physics, 19, 3325–3341, 1986

Martin Dove: publications

17. A simulation study of the disordered phase of CBr4 II: Collective properties and rotation-translation coupling. MT Dove and RM Lynden-Bell. Journal of Physics C: Solid State Physics, 19, 3343–3363, 1986

18. A model of the paraelectric phase of thiourea. MT Dove and RM Lynden-Bell. Philosophical Magazine B54, 443–463, 1986

19. Orientational ordering phase transition and the low temperature structure of SF6. BM Powell, MT Dove, GS Pawley and L Bartell. Molecular Physics 62, 1127–1141, 1987

20. The elastic constants of the disordered phase of SF6: a computer simulation calculation. MT Dove. Chemical Physics Letters 150, 303–306, 1988

21. Monoclinic phase of SF6 and the orientational ordering transition. MT Dove, BM Powell, GS Pawley and L S Bartell. Molecular Physics 65, 353–358, 1988

22. Inelastic neutron scattering determination of phonon dispersion curves in the molecular crystal sym-C6F3Cl3. MT Dove, BM Powell, GS Pawley, SL Chaplot and A Mierzejewski. Journal of Chemical Physics 90, 1918–1923, 1989

23. Neutron diffraction study of the tricritical orientational order/disorder phase transition in calcite at 1260 K. MT Dove and BM Powell. Physics and Chemistry of Minerals 16, 503–507, 1989

24. On the computer modelling of diopside: towards a transferable potential for silicate minerals. MT Dove. American Mineralogist 74, 774–779, 1989

25. What does the Landau free energy really look like for structural phase transitions?. AP Giddy, MT Dove and V Heine. Journal of Physics: Condensed Matter 1, 8327–8335, 1989

26. The non-analytic nature of Landau free energies. AP Giddy, MT Dove and V Heine. Ferroelectrics 104, 331–335, 1990

27. Bifurcation behaviour in structural phase transitions with double well potentials. BHN Normand, AP Giddy, MT Dove and V Heine. Journal of Physics: Condensed Matter 2, 3737–3746, 1990

28. Spontaneous strain energies associated with orientational order–disorder phase transitions. MT Dove. Molecular Physics 70, 425–431, 1990

29. Phonon stabilised polytypism in PbI2: In situ raman spectroscopy and transferable core–shell model calculations. B Winkler, MT Dove, EKH Salje, M Leslie and B Palosz. Journal of Physics: Condensed Matter 3, 539–550, 1991

30. Static lattice energy minimization and lattice dynamics calculations on minerals using three-body potentials. B Winkler, MT Dove and M Leslie. American Mineralogist 76, 313–331, 1991

31. Rigid unit modes in the molecular dynamics simulation of quartz and the incommensurate phase transition. FS Tautz, V Heine, MT Dove and X Chen. Physics and Chemistry of Minerals 18, 326–336, 1991

32. On the displacive character of the phase transition in quartz: A hard mode spectroscopy study. EKH Salje, A Ridgwell, B Guttler B Wruck, MT Dove and G Dolino. Journal of Physics: Condensed Matter 4, 571–577, 1992

33. Anomalous inelastic neutron scattering from calcite. MT Dove, ME Hagen, MJ Harris, BM Powell, U Steigenberger and B Winkler. Journal of Physics: Condensed Matter 4, 2761–2774, 1992

34. Orientational order–disorder phase transition in calcite. M Hagen, MT Dove, MJ Harris, U Steigenberger and BM Powell. Physica B 180–181, 276–278, 1992

�2


35. A new interatomic potential model for calcite. MT Dove, B Winkler, M Leslie, MJ Harris and E Salje. American Mineralogist 77, 244–250, 1992

36. Thermodynamic properties of MgSiO3 perovskite derived from large scale molecular dynamics simulations. B Winkler and MT Dove. Physics and Chemistry of Minerals 18, 407–415, 1992

37. Landau free energy and order parameter behaviour of the α–β phase transition in cristobalite. WW Schmahl, IP Swainson, MT Dove and A Graeme-Barber. Zeitschrift fur Kristallographie 201, 125–145, 1992

38. Landau theory revisited. V Heine, X Chen, S Dattagupta, MT Dove, A Evans, AP Giddy, S Marais, S Padlewski, E Salje and FS Tautz. Ferroelectrics 128, 255–264, 1992

39. On the application of mean-field and Landau theory to displacive phase transitions. MT Dove, AP Giddy and V Heine. Ferroelectrics 136, 33–49, 1992

40. Neutron powder diffraction study of the Åkermanite–Gehlenite solid solution series. IP Swainson, MT Dove, WW Schmahl and A Putnis. Physics and Chemistry of Minerals 19, 185–195, 1992

41. On the role of Al/Si ordering in the cubic–tetragonal phase transition in leucite. MT Dove, T Cool, DC Palmer, A Putnis, EKH Salje and B Winkler. American Mineralogist 78, 486–492, 1993

42. Low-frequency floppy modes in β-cristobalite. IP Swainson and MT Dove. Physical Review Letters 71, 193–196, 1993

43. Observation of lattice melting at the ferroelastic phase transition in Na2CO3. MJ Harris, RA Cowley, IP Swainson and MT Dove. Physical Review Letters 71, 2939–2942, 1993

44. Comment on “First-Principles Studies on Structural Properties of β-cristobalite”. IP Swainson and MT Dove. Physical Review Letters 71, 3610, 1993

45. Rigid unit mode model of displacive phase transitions in framework silicates. MT Dove, AP Giddy and V Heine. Transactions of the American Crystallographic Association 27, 65–74, 1993

46. The determination of rigid unit modes as potential soft modes for displacive phase transitions in framework crystal structures. AP Giddy, MT Dove, GS Pawley and V Heine. Acta Crystallographica A49, 697–703, 1993

47. A computer simulation study of Al/Si ordering in gehlenite and the paradox of the low transition temperature. S Thayaparam, MT Dove and V Heine. Physics and Chemistry of Minerals 21, 110–116, 1994

48. The Ginzburg interval in soft mode phase transitions: Consequences of the Rigid Unit Mode picture. P Sollich, V Heine and MT Dove. Journal of Physics: Condensed Matter 6, 3171–3196, 1994

49. CRUSH: A FORTRAN program for the analysis of the rigid unit mode spectrum of a framework structure. KD Hammonds, MT Dove, AP Giddy and V Heine. American Mineralogist 79, 1207–1209, 1994

50. Crystalline potassium perrhenate: A study using molecular dynamics and lattice dynamics. RJC Brown, RM Lynden-Bell, IR McDonald and MT Dove. Journal of Physics: Condensed Matter 6, 9895–9902, 1994

51. Quasielastic incoherent neutron scattering study of the rotational dynamics of the water molecules in analcime. CMB Line, B Winkler and MT Dove. Physics and Chemistry of Minerals 21, 451–459, 1994

�3


52. On the thermal expansion of β-cristobalite. IP Swainson and MT Dove. Physics and Chemistry of Minerals 22, 61–65, 1995

53. Molecular dynamics simulation of α- and β-cristobalite. IP Swainson and MT Dove. Journal of Physics: Condensed Matter 7, 1771–1788, 1995

54. Rigid unit modes in framework silicates. MT Dove, V Heine and KD Hammonds. Mineralogical Magazine 59, 629–639, 1995

55. Observation of lattice melting in a single crystal: The ferroelastic phase transition in Na2CO3. MJ Harris, MT Dove and KW Godfrey. Physical Review B51, 6758–6760, 1995

56. Lattice Melting at Structural Phase Transitions. MJ Harris and MT Dove. Modern Physics Letters B9, 67–85, 1995

57. Neutron powder diffraction study of the ferroelastic phase transition in sodium carbonate. IP Swainson, MT Dove and MJ Harris. Journal of Physics: Condensed Matter 7, 4395–4417, 1995

58. The use of Monte Carlo methods to determine the distribution of Al and Si cations in framework aluminosilicates from 29Si MAS-NMR data. MT Dove and V Heine. American Mineralogist 81, 39–44, 1996

59. The phenomenon of low Al/Si ordering temperatures in aluminosilicate framework structures. MT Dove, S Thayaparam, V Heine and KD Hammonds. American Mineralogist 81, 349–362 1996

60. A computational study of Al/Si ordering in cordierite. S Thayaparam, V Heine, MT Dove and KD Hammonds. Physics and Chemistry of Minerals 23, 127–139, 1996

61. The low-temperature behaviour of analcime, I: High-resolution neutron powder diffraction. CMB Line, MT Dove, KS Knight and B Winkler. Mineralogical Magazine 60, 499–507, 1996

62. Experimental evidence for the existence of rigid unit modes in the high-temperature phase of SiO2 tridymite from electron diffraction. MT Dove, KD Hammonds, V Heine, R L Withers and RJ Kirkpatrick. Physics and Chemistry of Minerals 23, 55–61, 1996

63. Rigid unit phonon modes and structural phase transitions in framework silicates. KD Hammonds, MT Dove, AP Giddy, V Heine and B Winkler. American Mineralogist 81, 1057–1079, 1996

64. Distortions of framework structures. MT Dove, M Gambhir, KD Hammonds, V Heine and AKA Pryde. Phase Transitions 58, 121–143, 1996

65. Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7. AKA Pryde, KD Hammonds, MT Dove, V Heine, JD Gale and MC Warren. Journal of Physics: Condensed Matter 8, 10973–10982, 1996

66. A single crystal neutron scattering study of lattice melting in ferroelastic Na2CO3. MJ Harris, MT Dove and KW Godfrey. Journal of Physics: Condensed Matter 8, 7073–7084, 1996

67. Lattice simulation studies of the ferroelastic phase transitions in (Na,K)AlSi3O8 and (Sr,Ca)Al2Si2O8 feldspar solid solutions. MT Dove and SAT Redfern. American Mineralogist 82, 8–15, 1997

68. Structural behavior, crystal chemistry and phase transitions in substituted leucites. DC Palmer, MT Dove, RM Ibberson and BM Powell. American Mineralogist 82, 16–30, 1997

69. Approaches to modelling the behaviour of ceramics and minerals. MT Dove. Phase Transitions 61, 1–17, 1997

�4


70. A one-parameter model of a rigid-unit structure. M Gambhir, V Heine and MT Dove. Phase Transitions 61, 125–139, 1997

71. Rigid units and the negative thermal expansion in ZrW2O8. AKA Pryde, KD Hammonds, MT Dove, V Heine, JD Gale and MC Warren. Phase Transitions 61, 141–153, 1997

72. Insights into zeolite behaviour from the rigid unit mode model. KD Hammonds, V Heine and MT Dove. Phase Transitions 61, 155–172, 1997

73. Static lattice simulation of feldspar solid solutions: ferroelastic instabilities and order/disorder. SAT Redfern, MT Dove and DRR Wood. Phase Transitions 61, 173–194, 1997

74. Theory of displacive phase transitions in minerals. MT Dove. American Mineralogist 82, 213–244, 1997

75. Floppy modes in crystalline and amorphous silicates. MT Dove, MJ Harris, AC Hannon, JM Parker, IP Swainson and M Gambhir. Physical Review Letters 78, 1070–1073, 1997

76. How floppy modes give rise to adsorption sites in zeolites. KD Hammonds, H Deng, V Heine and MT Dove. Physical Review Letters 78, 3701–3704, 1997

77. The use of 29Si MAS-NMR in the study of Al/Si ordering in silicates. MT Dove. Geoderma 80, 353–368, 1997

78. Computational studies of Si/Al ordering in aluminosilicate framework structures. V Heine, MT Dove, A De Vita, J Ortega and E Myers. Phase Transitions 61, 51–66, 1997

79. Direct measurement of the Si–O bond length and orientational disorder in b-cristobalite. MT Dove, DA Keen, AC Hannon and IP Swainson. Physics and Chemistry of Minerals 24, 311–317, 1997

80. A neutron diffraction study of the order–disorder phase transition in sodium nitrate. SJ Payne, MJ Harris, ME Hagen and MT Dove. Journal of Physics: Condensed Matter 9, 2423–2432, 1997

81. Crystal structure and paramagnetic behaviour of ε-WO3–x. EKH Salje, S Rehmann, F Pobell, D Morris, KS Knight, T Herrmannsdorfer and M T Dove. Journal of Physics: Condensed Matter 9, 6563–6577, 1997

82. The phase transitions in calcite and sodium nitrate. IP Swainson, MT Dove and MJ Harris. Physica B 241, 397–399, 1998

83. Calibration of excess thermodynamic properties and elastic constant variations due to the α–β phase transition in quartz. MA Carpenter, EKH Salje, A Graeme-Barber, B Wruck, MT Dove and KS Knight. American Mineralogist 83, 2–22, 1998

84. Rigid Unit Modes and the quantitative determination of the flexibility possessed by zeolite frameworks. KD Hammonds, V Heine and MT Dove. Journal of Physical Chemistry B 102, 1759–1767, 1998

85. Rigid Unit Modes in crystal structures with octahedrally-coordinated atoms. KD Hammonds, A Bosenick, MT Dove and V Heine. American Mineralogist 83, 476–479, 1998

86. Anomalous dynamical effects in calcite, CaCO3. MJ Harris, MT Dove, IP Swainson and ME Hagen. Journal of Physics: Condensed Matter 10, L423–429, 1998

87. Inelastic neutron scattering, phonon softening, and the phase transition in sodium nitrate, NaNO3. MJ Harris, ME Hagen, MT Dove and IP Swainson. Journal of Physics: Condensed Matter 10, 6851–6861, 1998

�5


88. Thermodynamics of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures. ER Myers, V Heine and MT Dove. Physics and Chemistry of Minerals 25, 457–464, 1998

89. Simulation studies of ZrW2O8 at high pressure. AKA Pryde, MT Dove and V Heine. Journal of Physics: Condensed Matter 10, 8417–8428, 1998

90. Low-energy dynamics and tetrahedral reorientations in silica glass. K Trachenko, MT Dove, KD Hammonds, MJ Harris and V Heine. Physical Review Letters 81, 3431–3434, 1998

91. Negative thermal expansion in β-quartz. PRL Welche, V Heine and MT Dove. Physics and Chemistry of Minerals 26, 63–77, 1998

92. On the sequence of phase transitions in tridymite. AKA Pryde and MT Dove. Physics and Chemistry of Minerals 26, 171–179, 1998

93. Fluctuations and some strain related interaction mechanisms in structural phase transitions. EKH Salje, MT Dove, I Tsatskis, K Locherer and J Crosch. Phase Transitions 67, 539–569, 1999

94. In situ neutron diffraction study of non-convergent ordering in the spinel solid solution (Fe3O4)1–x(MgAl2O4)x: kinetics and equilibrium ordering. RJ Harrison, MT Dove, KS Knight and A Putnis. American Mineralogist 84, 555–563, 1999

95. On the wavevector dependence of the Boson peak in silicate glasses and crystals. MJ Harris, SM Bennington, MT Dove and JM Parker. Physica B 263, 357–360, 1999

96. Anatomy of a structural phase transition: Theoretical analysis of the displacive phase transition in quartz and other silicates. MT Dove, M Gambhir and V Heine. Physics and Chemistry of Minerals 26, 344–353, 1999

97. Rigid Unit Modes and dynamic disorder: SiO2 cristobalite and quartz. M Gambhir, MT Dove and V Heine. Physics and Chemistry of Minerals 26, 484–495, 1999

98. Geometric origin and theory of negative thermal expansion in framework structures. V Heine, PRL Welche and MT Dove. Journal of the American Ceramic Society 82, 1793–1802, 1999

99. Effect of surface relaxations on the equilibrium growth morphology of crystals: platelet formation. WT Lee, EKH Salje, MT Dove. Journal of Physics: Condensed Matter 11, 7385–7410, 1999

100. Comparing the local structures of amorphous and crystalline polymorphs of silica. DA Keen and MT Dove. Journal of Physics: Condensed Matter 11, 9263–9273, 1999

101. Ab initio simulations of cation ordering in oxides: application to spinel. MC Warren, MT Dove and SAT Redfern. Journal of Physics: Condensed Matter 12, L43–L48, 2000

102. Rigid Unit Modes in disordered nepheline: a study of a displacive incommensurate phase transition. SA Hayward, AKA Pryde, RF de Dombal, MA Carpenter and MT Dove. Physics and Chemistry of Minerals 27, 285–290, 2000

103. Phase transitions in tridymite studied using “Rigid Unit Mode” theory, Reverse Monte Carlo methods and molecular dynamics simulations. MT Dove, AKA Pryde and DA Keen. Mineralogical Magazine 64, 267–283, 2000

104. Disordering of MgAl2O4 spinel from first principles. MC Warren, MT Dove and SAT Redfern. Mineralogical Magazine 64, 311–317, 2000

105. Modelling the percolation type transition in radiation damage. K Trachenko, MT Dove and E Salje. Journal of Applied Physics 87, 7702–7707, 2000

�6


106. Crystal structure of the high-pressure monoclinic phase-II of cristobalite, SiO2. MT Dove, MS Craig, DA Keen, WG Marshall, SAT Redfern, KO Trachenko, MG Tucker. Mineralogical Magazine 64, 569–576, 2000

107. Structure and glasses of silicate glasses and melts. I Farnan and MT Dove. Mineralogical Magazine 64, 373–376, 2000

108. Floppy modes and the Boson peak in crystalline and amorphous silicates: an inelastic neutron scattering study. MJ Harris, MT Dove and JM Parker. Mineralogical Magazine 64, 435–440, 2000

109. Total scattering studies of silica polymorphs: similarities in glass and disordered crystalline local structure. DA Keen and MT Dove. Mineralogical Magazine 64, 447–457, 2000

110. Amorphous silica from the Rigid Unit Mode approach. MT Dove, KD Hammonds, MJ Harris, V Heine, DA Keen, AKA Pryde, K Trachenko and MC Warren. Mineralogical Magazine 64, 377–388, 2000

111. Simulation studies of pyrope–grossular solid solutions. A Bosenick, MT Dove and CA Geiger. Physics and Chemistry of Minerals 27, 398–418, 2000

112. Modelling in relation to cation ordering. MT Dove, A Bosenick, ER Myers, MC Warren, and SAT Redfern. Phase Transitions 71, 205–226, 2000

113. Direct measurement of the thermal expansion of the Si–O bond by neutron total scattering. MG Tucker, MT Dove and DA Keen. Journal of Physics: Condensed Matter 12, L425–L430, 2000

114. Dynamics of silica glass: Two-level tunneling states and low-energy floppy modes. KO Trachenko, MT Dove, MJ Harris and V Heine. Journal of Physics: Condensed Matter 12, 8041–8064, 2000

115. Rigid Unit Modes in framework structures: theory, experiment and applications. MT Dove, KO Trachenko, MG Tucker and DA Keen. Reviews in Mineralogy and Geochemistry 39, 1–33, 2000

116. Simultaneous analyses of changes in long-range and short-range structural order at the displacive phase transition in quartz. MG Tucker, MT Dove and DA Keen. Journal of Physics: Condensed Matter 12, L723–L730, 2000

117. Surface relaxations in hydroxyapatite. WT Lee, MT Dove and E K H Salje. Journal of Physics: Condensed Matter 12, 9829–9842, 2000

118. The inherent displacive flexibility of the hexacelsian tetrahedral framework and its relationship to polymorphism in Ba-hexacelsian. RL Withers, Y Tabira, A Valgoma, M Aroyo and MT Dove. Physics and Chemistry of Minerals 27, 747–766, 2000

119. Dynamic structural disorder in cristobalite: Neutron total scattering measurement and Reverse Monte Carlo modelling. MG Tucker, MD Squires, MT Dove and DA Keen. Journal of Physics: Condensed Matter 13, 403–423, 2001

120. Atomistic modelling of radiation damage in zircon. KO Trachenko, MT Dove and EKH Salje. Journal of Physics: Condensed Matter 13, 1947–1959, 2001

121. Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. A Bosenick, MT Dove, ER Myers, EJ Palin, CI Sainz-Diaz, B Guiton, MC Warren, MS Craig and SAT Redfern. Mineralogical Magazine 65, 193–219, 2001

122. Monte Carlo methods for the study of cation ordering in minerals. MC Warren, MT Dove, ER Myers, A Bosenick, EJ Palin, CI Sainz-Diaz, B Guiton and SAT Redfern. Mineralogical Magazine 65, 221–248, 2001

�7


123. Modelling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potential. CI Sainz-Diaz, A Hernandez-Laguna and MT Dove. Physics and Chemistry of Minerals 28, 130–141, 2001

124. Displacive components of the phase transitions in lawsonite. H-W Myer, S Marion, P Sondergeld, MA Carpenter, KS Knight, SAT Redfern and MT Dove. American Mineralogist 86, 566–577, 2001

125. Scaling of thermodynamic mixing properties in garnet solid solution minerals. A Bosenick, MT Dove, V Heine and CA Geiger. Physics and Chemistry of Minerals 28, 177–187, 2001

126. A detailed structural characterisation of quartz on heating through the α–β phase transition. MG Tucker, DA Keen and MT Dove. Mineralogical Magazine 65, 489–507, 2001

127. Theoretical modelling of cis-vacant and trans-vacant configurations in the octahedral sheet of illites and smectites. CI Sainz-Diaz, A Hernandez-Laguna and MT Dove. Physics and Chemistry of Minerals 28, 322–331, 2001

128. Computational study of tetrahedral Al-Si ordering in muscovite. EJ Palin, MT Dove, SAT Redfern, A Bosenick, CI Sainz-Diaz and MC Warren. Physics and Chemistry of Minerals 28, 534–544, 2001

129. Application of the Reverse Monte Carlo method to crystalline materials. MG Tucker, MT Dove and DA Keen. Journal of Applied Crystallography, 34, 630–638, 2001

130. Anisotropic ionic transport in quartz: the effect of twin boundaries. M Calleja, MT Dove and EKH Salje. Journal of Physics: Condensed Matter, 13, 9445–9454, 2001

131. MCGRtof: Monte Carlo G(r) with resolution corrections for time-of-flight neutron diffractometers. MG Tucker, MT Dove and DA Keen. Journal of Applied Crystallography 34, 780–782, 2001

132. Neutron diffraction at simultaneous high temperatures and pressures, with measurement of temperature by neutron radiography. Y Le Godec, MT Dove, DJ Francis, SC Kohn, WG Marshall, AR Pawley, GD Price, SAT Redfern, N Rhodes, NL Ross, PF Schofield, E Schooneveld, G Syfosse, MG Tucker, MD Welch. Mineralogical Magazine, 65, 737–748, 2001

133. A new high P-T cell for neutron diffraction up to 7 GPa and 2000 K with measurement of temperature by neutron radiography. Y Le Godec, MT Dove, SAT Redfern, MG Tucker, WG Marshall, G Syfosse, and J-M Besson. High Pressure Research 21, 263–280, 2001

134. Floppy modes in silica glass under pressure. KO Trachenko and MT Dove. Journal of Physics: Condensed Matter 14, 1143–1152, 2002

135. Origin of the T1+α dependence of heat capacity of glasses at low temperature. KO Trachenko, MT Dove and V Heine. Physical Review B 65, 092201 (4 pp), 2002

136. An introduction to the use of neutron scattering methods in mineral sciences. MT Dove. European Journal of Mineralogy 14, 203–224, 2002

137. Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials. MT Dove, MG Tucker and DA Keen. European Journal of Mineralogy 14, 331–348, 2002

138. Finding best-fit polyhedral rotations with geometric algebra. SA Wells, MT Dove and MG Tucker. Journal of Physics: Condensed Matter 14, 4567–4584, 2002

139. Real-space rigid unit mode analysis of dynamic disorder in quartz, cristobalite and amorphous silica. SA Wells, MT Dove, MG Tucker and KO Trachenko. Journal of Physics: Condensed Matter 14, 4645–4657, 2002

�8


140. Computer simulation study of low-energy excitations in aluminosilicate glasses. EJ Palin, KO Trachenko and MT Dove. Journal of Physics: Condensed Matter 14, 4857–4879, 2002

141. Structural changes in zircon under irradiation by high-energy atomic recoils. KO Trachenko MT Dove and EKH Salje. Physical Review B 65, 180102 (R, 3 pp), 2002

142. On the densification of silica glass under pressure. K Trachenko and MT Dove. Journal of Physics: Condensed Matter 14, 7449–7459, 2002

143. Structural disorder and loss of piezoelectric properties in alpha-quartz at high temperature. J Haines, O Cambon, DA Keen, MG Tucker and MT Dove. Applied Physics Letters 81, 2968–2970, 2002

144. Large swelling and percolation in irradiated zircon. K Trachenko, MT Dove and EKH Salje. Journal of Physics: Condensed Matter 15, L1–L7, 2003

145. Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study. M Calleja, MT Dove, and EKH Salje EKH. Journal of Physics: Condensed Matter 15, 23012307, 2003

146. Compressibility, kinetics, and phase transition in pressurized amorphous silica. K Trachenko and MT Dove. Physical Review B 67, 064107 (11 pp), 2003

147. Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites. CI Sainz-Díaz, EJ Palin, MT Dove and A Hernández-Laguna. American Mineralogist, 88, 1033–1045, 2003

148. Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. EJ Palin, MT Dove, SAT Redfern, CI Sainz-Díaz and WT Lee Physics and Chemistry of Minerals 30, 293–304, 2003

149. Infrared and Raman spectroscopy studies of the α–β phase transition in cristobalite. IP Swainson, MT Dove, and DC Palmer. Physics and Chemistry of Minerals, 30, 353–365, 2003

150. Octahedral cation ordering of illite and smectite. Theoretical exchange potential determination and Monte Carlo simulations. CI Sainz-Diaz, EJ Palin, A Hernández-Laguna, MT Dove. Physics and Chemistry of Minerals, 30, 382–392, 2003

151. An interatomic potential model for carbonates allowing for polarization effects. TD Archer, SEA Birse, MT Dove, SAT Redfern, JD Gale, and RT Cygan. Physics and Chemistry of Minerals, 30, 416–424, 2003

152. The intermediate state in pressurised silica glass: reversibility window analogue. K Trachenko, and MT Dove. Physical Review B 67, 212203, 2003

153. Recent developments using the Paris-Edinburgh cell for neutron diffraction at high pressure and high temperature and some applications. Y Le Godec, MT Dove, SAT Redfern, MG Tucker, WG Marshall, G Syfosse, S Klotz, High Pressure Research 23, 281–287, 2003

154. Impact of self-irradiation damage on the aqueous durability of zircon (ZrSiO4): implications for its suitability as a nuclear waste form. T Geisler, K Trachenko, S Rìos, MT Dove and EKH Salje. Journal of Physics: Condensed Matter, 15, L597–L605, 2003

155. Reply to comment on “Large swelling and percolation in irradiated zircon”. K Trachenko, MT Dove and EKH Salje. Journal of Physics: Condensed Matter, 15, 6457–6471, 2003

156. Computer simulation of Al-Mg ordering in glaucophane and a comparison with infrared spectroscopy. EJ Palin, BS Guiton, MS Craig, MD Welch, MT Dove and SAT Redfern. European Journal of Mineralogy 15, 893–901, 2003

�9


157. Rigidity and logarithmic relaxation in network glasses. K Trachenko, MT Dove, VV Brazhkin and JC Phillips. Journal of Physics: Condensed Matter, 15, L743–L748, 2003

158. A computational investigation of the Al/Fe/Mg order-disorder behaviour in the dioctahedral sheet of phyllosilicates. EJ Palin, MT Dove, A Hernández-Laguna and CI Sainz-Díaz. American Mineralogist 89, 164–175, 2004

159. Investigation of Al/Si ordering in tetrahedral phyllosilicate sheets by Monte Carlo simulation. EJ Palin and MT Dove. American Mineralogist 89, 176–184, 2004

160. Simulations of minerals using density functional theory based on atomic orbitals for linear scaling. MS Craig, MC Warren, MT Dove, JD Gale, D Sanchez-Portal, JM Soler and E Artacho. Physics and Chemistry of Minerals 31, 12–21, 2004

161. Effect of the tetrahedral charge on the order-disorder of the cation distribution in the octahedral sheet of smectites and illites by computational methods. CI Sainz-Diaz, EJ Palin, A Hernandez-Laguna and MT Dove. Clays and Clay Minerals 52, 357–374, 2004

162. Study of cation order-disorder in MgAl2O4 spinel by in situ neutron diffraction up to 1600 K and 3.2 GPa. F Méducin, SAT Redfern, Y Le Godec, HJ Stone, MG Tucker, MT Dove and WG Marshall. American Mineralogist 89, 981–986, 2004

163. Reverse Monte Carlo with geometric analysis – RMC+GA. SA Wells, M Dove and MG Tucker. Journal of Applied Crystallography 27, 546–544, 2004

164. Radiation damage effects and percolation theory. K Trachenko, MT Dove, T Geisler, I Todorov and B Smith. Journal of Physics: Condensed Matter 16, S2623–S2627, 2004

165. Phonons from powder diffraction: A quantitative model-independent evaluation. AL Goodwin, MG Tucker, MT Dove, and DA Keen. Physical Review Letters 93, 075502 (4 pp), 2004

166. Network rigidity and properties of SiO2 and GeO2 glasses under pressure. K Trachenko, MT Dove, V Brazhkin, and FS El’kin. Physical Review Letters 93, (4 pp) 135502, 2004

167. Discrete-element modelling: methods and applications in the environmental sciences. K Richards, M Bithell, M Dove and R Hodge. Philosophical Transactions of the Royal Society of London A, 362, 1797–1816, 2004

168. Local events and stretched-exponential relaxation in glasses. K Trachenko and MT Dove. Physical Review B 70, 132202 (4 pp), 2004

169. Radiation damage effects in the perovskite CaTiO3 and resistance of materials to amorphization. K Trachenko, M Pruneda, E Artacho and MT Dove. Physical Review B 70, 134112 (6 pp), 2004

170. Collaborative Virtual Environment for Advanced Computing. GJ Lewis, SM Hasan, VN Alexandrov, MT Dove and M Calleja. Computing and Informatics 23, 1001–1006, 2004

171. Reverse Monte Carlo modelling of crystalline disorder. DA Keen, MG Tucker and MT Dove. Journal of Physics: Condensed Matter 17, S15–S22, 2005

172. Refinement of the Si–O–Si bond angle distribution in vitreous silica. MG Tucker, DA Keen, MT Dove and K Trachenko. Journal of Physics: Condensed Matter 17, S67–S75, 2005

173. Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. Q Hui, MG Tucker, MT Dove, SA Wells and DA Keen. Journal of Physics: Condensed Matter 17, S111–S124, 2005

�10


174. Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles. EJ Palin, MT Dove, MD Welch and SAT Redfern. Mineralogical Magazine 69, 1–20, 2005

175. How the nature of the chemical bond governs resistance to amorphization by radiation damage. K Trachenko, JM Pruneda, E Artacho, and MT Dove. Physical Review B 71, . 184104 (5 pp), 2005

176. Grid computing and molecular simulations: the vision of the eMinerals project. MT Dove and NH de Leeuw. Molecular Simulations 31, 297–301, 2005

177. Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid. M Calleja, R Bruin, MG Tucker, MT Dove, RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, C Chapman, W Emmerich, PB Wilson, JP Brodholt, A Thandavan, VN Alexandrov. Molecular Simulations 31, 303–313, 2005

178. Workflow issues in atomistic simulations. C Chapman, J Wakelin, E Artacho, MT Dove, M Calleja, R Bruin and W Emmerich. Molecular Simulations 31, 323–328, 2005

179. The eMinerals collaboratory: tools and experience. MT Dove, M Calleja, R Bruin, J Wakelin, MG Tucker, GJ Lewis, SM Hasan, VN Alexandrov, M Keegan, S Ballard, RP Tyer, I Todorov, PB Wilson, M Alfredsson, GD Price, C Chapman, W Emmerich, SA Wells, A Marmier, SC Parker, Zhimei Du. Molecular Simulations 31, 329–337, 2005

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

181. Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4. JM Pruneda, L Le Polles, I Farnan, K Trachenko, MT Dove and E Artacho. Molecular Simulations 31, 349–354, 2005

182. Radiation damage in the bulk and at the surface. K Trachenko, MT Dove, EKH Salje, I Todorov, W Smith, M Pruneda and E Artacho. Molecular Simulations 31, 355–359, 2005

183. Temperature measurement in a Paris-Edinburgh cell by neutron resonance spectroscopy. HJ Stone, MG Tucker, FM Meducin, MT Dove, SAT Redfern, Y Le Godec and W. G. Marshall. Journal of Applied Physics 98, 064905 (10 pp), 2005

184. Structural studies of the orientational order–disorder phase transition in calcite, CaCO3. MT Dove, IP Swainson, BM Powell and DC Tennant. Physics and Chemistry of Minerals 32, 493–503, 2005

185. Building and managing the eMinerals clusters - a case study in grid-enabled cluster operation. RP Bruin, M Calleja , MG Tucker and MT Dove. Computers in Science and Engineering 7, 30–37, 2005

186. Negative thermal expansion in ZrW2O8: Mechanisms, rigid unit modes, and neutron total scattering. MG Tucker, AL Goodwin, MT Dove, DA Keen, SA Wells and JSO Evans. Physical Review Letters 95, 255501 (4 pp), 2005

187. Model-independent extraction of dynamical information from powder diffraction data. AL Goodwin, MG Tucker, MT Dove, ER Cope and DA Keen. Physical Review B 72, 214304 (15 pp), 2005

188. Erratum: Phonons from powder diffraction: A quantitative model-independent evaluation [Phys Rev Lett 93, 075502 (2004)]. AL Goodwin, MG Tucker, MT Dove and DA Keen. Physical Review Letters 95, 119901 (4 pp), 2005

�11


189. Remote determination of sample temperature by neutron resonance spectroscopy. HJ Stone, MG Tucker, Y Le Godec, FM Méducina, ER Cope, SA Hayward, GPJ Ferlat, WG Marshall, S Manolopoulos, SAT Redfern and MT Dove. Nuclear Instruments and Methods in Physics Research A 547, 601–615, 2005

190. Multicast application sharing tool; Facilitating the eMinerals virtual organisation. GJ Lewis, SM Hasan, VN Alexandrov, MT Dove and M Calleja. Lecture Notes in Computer Science 3516, 359–366, 2005

191. Cation substitution and strain screening in framework structures: the role of Rigid Unit Modes. AL Goodwin, SA.Wells and MT Dove. Chemical Geology 225, 213–221, 2006

192. Magnetic structure of MnO at 10 K from total neutron scattering data. AL Goodwin, MG Tucker, MT Dove and DA Keen. Physical Review Letters 96, 047209 (4 pp), 2006

193. Simulation of radiation damage in gadolinium pyrochlores. IT Todorov, JA Purton, NL Allan and MT Dove. Journal of Physics: Condensed Matter 18, 2217–2234, 2006

194. Synchrotron radiation, neutron, and mass spectrometry techniques at user facilities. SR Sutton, MW Caffee and MT Dove. Elements 2, 15–22, 2006

195. DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. IT Todorov,W Smith, K Trachenko and MT Dove. Journal of Materials Chemistry 16, 1911–1918, 2006

196. Atomistic simulations of resistance to amorphization by radiation damage. K Trachenko, MT Dove, E Artacho, IT Todorov and W Smith. Physical Review B 73, 174207 (15 pp), 2006

197. Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project. MT Dove, LA Sullivan, AM Walker, RP Bruin, TOH White, K Trachenko, P Murray-Rust, IT Todorov, RP Tyer, PA Couch, K Kleese van Dam, W Smith. Molecular Simulation 32, 945–952, 2006

198. Dynamics from diffraction. AL Goodwin, MG Tucker, ER Cope, MT Dove and DA Keen. Physica B 385–386, 285–287, 2006

199. MERLIN, a new high count rate spectrometer at ISIS. RI Bewley, RS Eccleston, KA McEwen, SM Hayden, MT Dove, SM Bennington, JR Treadgold, RLS Coleman. Physica B 385–386, 1029–1031, 2006

200. DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2 : 1 phyllosilicates. A Hernandez-Laguna, E Escamilla-Roa, V Timon, MT Dove and CI Sainz-Diaz. Physics and Chemistry of Minerals 33, 655–666, 2006

201. MnO spin-wave dispersion curves from neutron powder diffraction. AL Goodwin, MT Dove, MG Tucker, and DA Keen. Physical Review B 75, 075423, 2007

202. Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores. IT Todorov, NL Allan, JA Purton, MT Dove and W Smith. Journal of Materials Science 42, 1920–1930, 2007

203. Pressure-induced structural transformation in radiation-amorphized zircon. K Trachenko, VV Brazhkin, OB Tsiok, MT Dove and EKH Salje. Physical Review Letters 98, 135502 (4 pp), 2007

204. Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program. ER Cope and MT Dove. Journal of Applied Crystallography 40, 598–594, 2007

�12


205. Structural Description of Pressure-Induced Amorphization in ZrW2O8. DA Keen, AL Goodwin, MG Tucker, MT Dove, JSO Evans, WA Crichton and M Brunelli. Physical Review Letters 98, 225501 (4 pp), 2007

206. Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS. U Bismayer, MT Dove, E Artacho, JF Scott and SAT Redfern. Journal of Physics: Condensed Matter 19, 270301 (1 pp), 2007

207. Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates. MT Dove, AKA Pryde, V Heine and KD Hammonds. Journal of Physics: Condensed Matter 19, 275209 (20 pp), 2007

208. The origin of the compressibility anomaly in amorphous silica: A molecular dynamics study. AM Walker, LA Sullivan, K Trachenko, RP Bruin, TOH White, MT Dove, RP Tyer, IT Todorov and SA Wells. Journal of Physics: Condensed Matter 19, 275210 (9 pp), 2007

209. Q Hui, MT Dove, MG Tucker, SAT Redfern and DA Keen. Neutron total scattering and reverse Monte Carlo study of cation ordering in CaxSr1−xTiO3. Journal of Physics: Condensed Matter 19, 335214 (11 pp), 2007

210. Local structure in ZrW2O8 from neutron total scattering. MG Tucker, DA Keen, JSO Evans and MT Dove. Journal of Physics: Condensed Matter 19, 335215 (16 pp), 2007

211. RMCProfile: Reverse Monte Carlo for polycrystalline materials. MG Tucker, DA Keen, MT Dove, AL Goodwin and Q Hui. Journal of Physics: Condensed Matter 19, 335218 (16 pp), 2007

212. Logarithmic relaxation in radiation-amorphized zircon. K Trachenko, VV Brazhkin, OB Tsiok, MT Dove and EKH Salje. Physical Review B 76, 012103 (3 pp), 2007

213. Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study. AL Goodwin, SAT Redfern, MT Dove, DA Keen, MG Tucker. Physical Review B 76, 174114 (11 pp), 2007

214. Electrostatic versus polarisation effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. KF Austen, TOH White, A Marmier, SC Parker, E Artacho, MT Dove. Journal of Physics: Condensed Matter 20, 035215 (7pp), 2008

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

216. Local structure in Ag3[Co(CN)6]: Colossal thermal expansion, rigid unit modes and argentophilic interactions. M Conterio, AL Goodwin, MG Tucker, DA Keen, MT Dove, L Peters and JSO Evans. Journal of Physics: Condensed Matter 20, 255225 (13pp), 2008

217. Origin of the colossal positive and negative thermal expansion in Ag3[Co(CN)6]: an ab initio density functional theory study. M Calleja, AL Goodwin and MT Dove. Journal of Physics: Condensed Matter 20, 255226 (9pp), 2008

218. Argentophilicity-dependent colossal thermal expansion in extended Prussian blue analogues. AL Goodwin, DA Keen, MG Tucker, MT Dove, L Peters, JSO Evans. Journal of the American Chemical Society 180, 9660–9661, 2008

219. The compressibility and high-pressure structure of diopside from first-principles simulation. AM Walker, RP Tyer, RP Bruin and MT Dove. Physics and Chemistry of Minerals 35, 359–366, 2008

�13


220. Nature of the structural transformations in B2O3 glass under high pressure. VV Brazhkin, Y Katayama, K Trachenko, OB Tsiok, AG Lyapin, E Artacho, M Dove, G Ferlat, Y Inamura and H Saitoh. Physical Review Letters 101, 035702 (4pp), 2008

221. First-principles calculations of structural changes in B2O3 glass under pressure. K Trachenko, VV Brazhkin, G Ferlat, MT Dove and E Artacho. Physical Review B 78, 172102 (4pp), 2008

222. Job submission to grid computing environments. RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, RP Tyer, PA Couch, IT Todorov and MO Blanchard. Concurrency and Computation: Practice and Experience 20, 1329–1340, 2008

223. eScience for molecular-scale simulations and the eMinerals project. EKH Salje , E Artacho, KF Austen, RB Bruin, M Calleja, HF Chappell, G-T Chiang, MT Dove, I Frame, AL Goodwin, K Kleese van Dam, A Marmier, SC Parker, JM Pruneda, IT Todorov, K Trachenko, RP Tyer, AM Walker and TOH White. Philosophical Transactions of the Royal Society A 367, 967–985, 2009

224. Lessons in scientific data interoperability: XML and the eMinerals project. TOH White, RP Bruin, G-T Chiang, MT Dove, AM Walker and RP Tyer. Philosophical Transactions of the Royal Society A 367, 1041–1046, 2009

225. Integrating computing, data and collaboration grids: the RMCS tool. AM Walker, RP Bruin, MT Dove, TOH White, K Kleese van Dam and RP Tyer. Philosophical Transactions of the Royal Society A 367, 1047–1050, 2009

226. New tools to support collaboration and virtual organizations. I Frame, KF Austen, M Calleja, MT Dove, TOH White and DJ Wilson. Philosophical Transactions of the Royal Society A 367, 1051–1056, 2009

227. Zinc incorporation into hydroxylapatite. Y Tang, HF Chappell, MT Dove, RJ Reeder and YJ Lee. Biomaterials 30, 2864–2872, 2009

228. Geospatial visualization tool kit for scientists using Fortran. G-T Chiang, OH White and MT Dove. Eos 90, 249–250, 2009

229. Aperiodicity, structure, and dynamics in Ni(CN)2. AL Goodwin, MT Dove, AM Chippindale, SJ Hibble, AH Pohl and AC Hannon. Physical Review B 80, 054101, 2009

230. Density functional theory and Monte Carlo study of octahedral cation ordering of Al/Fe/Mg cations in dioctahedral 2:1 phyllosilicates. J Ortega-Castro, N Hernández-Haro, MT Dove, A Hernández-Laguna and CI Sainz-Díaz. American Mineralogist 95, 209–220, 2010

231. Evaluation of domain models for β-cristobalite from the pair distribution function. ER Cope and MD Dove. Journal of Physics: Condensed Matter 22, 125401 (7pp), 2010

232. Structure and properties of an amorphous metal-organic framework. TD Bennett, AL Goodwin, MT Dove, DA Keen, MG. Tucker, ER Barney, AK Soper, EG Bithell, J-C Tan and AK Cheetham. Physical Review Letters 104, 115503 (4 pp), 2010

233. Structure determination of disordered materials from diffraction data. MJ Cliffe, MT Dove, DA Drabold and AL Goodwin. Physical Review Letters 104, 125501 (4 pp), 2010

234. Developing an end-to-end scientific workflow. A case study using a comprehensive workflow platform in e-science. XY Yang, RP Bruin and MT Dove. Computing in Science and Engineering 12, 52–61, 2010

235. User-centred design practice for grid-enabled simulation in e-science. XY Yang, M Dove and RB Bruin. New Generation Computing 28, 147–159, 2010

�14


236. Nanoporous structure and medium-range order in synthetic amorphous calcium carbonate. AL Goodwin, FM MIchel, BL Phillips, DA Keen, MT Dove and RJ Reeder. Chemistry of Materials 22, 3197–3205, 2010

237. Hydrogen-bonding transition and isotope-dependent negative thermal expansion in H3Co(CN)6. DA Keen, MT Dove, JSO Evans, AL Goodwin, L Peters and MG Tucker. Journal of Physics: Condensed Matter 22, 404202 (7 pp), 2010

238. Geo-visualization Fortran library. G-T Chiang, TOH White, MT Dove, CI Bovolo and J Ewen. Computers & Geosciences 37, 65–74, 2011

239. Diffraction study of pressure-amorphized ZrW2O8 using in situ and recovered samples. DA Keen, AL Goodwin, MG Tucker, JA Hriljac, TD Bennett, MT Dove, AK Kleppe, AP Jephcoat, and M Brunelli. Physical Review B 83, 064109 (6 pp), 2011

240. The re-entrant phase transitions in crystalline malononitrile, CH2(CN)2: a neutron powder diffraction study. MT Dove. Journal of Physics: Condensed Matter 23, 225402 (8 pp), 2011

241. Modeling high-energy radiation damage in nuclear and fusion applications. K Trachenko, E Zarkadoula, IT Todorov, MT Dove, DJ Dunstan, K Nordlund. Nuclear Instruments & Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 277, 6–13, 2012

242. An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice. X Yang, MT Dove, RP Bruin, A Walkingshaw, R Sinclair, DJ Wilson and P Murray-Rust. Concurrency and Computation: Practice and Experience 25, 385–409, 2013

243. Structural changes in zirconolite under alpha-decay. HF Chappell, MT Dove, K Trachenko, REA McKnight, MA Carpenter, SAT Redfern. Journal of Physics: Condensed Matter 25, 055401 (6pp), 2013

244. The nature of high-energy radiation damage in iron. E Zarkadoula1, SL Daraszewicz, DM Duffy, MA Seaton, IT Todorov, K Nordlund, MT Dove and K Trachenko. Journal of Physics: Condensed Matter 25, 125402 (7pp), 2013

245. The heat capacity of matter beyond the Dulong–Petit value. E I Andritsos, E Zarkadoula, AE Phillips, MT Dove, CJ Walker, VV Brazhkin and K Trachenko. Journal of Physics: Condensed Matter 25, 235401 (6 pp), 2013

246. Pressure-induced softening as a common feature of framework structures with negative thermal expansion. H Fang and MT Dove. Physical Review B 87, 214109 (6 pp), 2013

247. Flexibility of zeolitic imidazolate framework structures studied by neutron total scattering and the reverse Monte Carlo method. EOR Beake, MT Dove, AE Phillips, DA Keen, MG Tucker, AL Goodwin, TD Bennett and AK Cheetham. Journal of Physics: Condensed Matter 25, 395403 (9 pp), 2013

248. Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)2. H Fang, MT Dove, LHN Rimmer, and AJ Misquitta. Physical Review B 88, 104306 (12 pp), 2013

249. Temperature-dependent pressure-induced softening in Zn(CN)2. H Fang, AE Phillips, MT Dove, MG Tucker, and AL Goodwin. Physical Review B 88, 144103 (8 pp), 2013

250. Local structure correlations in plastic cyclohexane—a reverse Monte Carlo study. NP Funnell, MT Dove, AL Goodwin, S Parsons and MG Tucker. Journal of Physics: Condensed Matter 25, 454204 (13 pp), 2013

�15


251. RMCgui: a new interface for the workflow associated with running Reverse Monte Carlo simulations. MT Dove and G Rigg. Journal of Physics: Condensed Matter 25, 454222 (9 pp), 2013

252. Role of Disorder in the Thermodynamics and Atomic Dynamics of Glasses. AI Chumakov, G Monaco, A Fontana, A Bosak, RP Hermann, D Bessas, B Wehinger, WA Crichton, M Krisch, R Rüffer, G Baldi, G Carini Jr, G Carini, G D’Angelo, E Gilioli, G Tripodo, M Zanatta, B Winkler, V Milman, K Refson, MT Dove, N Dubrovinskaia, L Dubrovinsky, R Keding, and YZ Yue. Physical Review Letters 112, 025502 (6 pp), 2014

253. High-energy radiation damage in zirconia: Modeling results. E Zarkadoula, R Devanathan,WJ Weber, MA Seaton, IT Todorov, K Nordlund, MT Dove, and K Trachenko, Journal of Applied Physics 115, 083507 (7 pp), 2014

254. Electronic effects in high-energy radiation damage in iron. E Zarkadoula, SL Daraszewicz, DM Duffy, MA Seaton, IT Todorov, K Nordlund, MT Dove, and K Trachenko. Journal of Physics: Condensed Matter 26, 085401 (8 pp), 2014

255. A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials. H Fang and MT Dove. Journal of Physics: Condensed Matter 26, 115402 (5 pp), 2014

256. Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and Monte Carlo methods. EJ Palin, MT Dove, SAT Redfern, J Ortega-Castro, C Ignacio Sainz-Dıaz, and A Hernandez-Laguna. International Journal of Quantum Chemistry 2014, 1–30, 2014

257. Common origin of negative thermal expansion and other exotic properties in ceramic and hybrid materials. H Fang, MT Dove and AE Phillips. Physical Review B 89, 214103 (6 pp), 2014

258. Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O. LHN Rimmer MT Dove, B Winkler, DJ Wilson, K Refson, and AL Goodwin. Physical Review B 89, 214115 (10 pp), 2014

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

260. Ag–Ag dispersive interaction and physical properties of Ag3Co(CN)6. H Fang, MT Dove and K Refson. Physical Review B 90, 054302 (11 pp), 2014

261. Acoustic phonons and negative thermal expansion in MOF-5. LHN Rimmer, MT Dove, AL Goodwin and DC Palmer. Physical Chemistry and Chemical Physics 16, 21144–21152, 2014

262. Solid-state diffusion in amorphous zirconolite. C Yang, E Zarkadoula, MT Dove, IT Todorov, T Geisler, VV Brazhkin and K Trachenko. Journal of Applied Physics 116, 184901 (6 pp), 2014

263. Frenkel line and solubility maximum in supercritical fluids. C Yang, VV Brazhkin, MT Dove and K Trachenko. Physical Review E 91, 012112 (5pp), 2015

264. Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12. LHN Rimmer and MT Dove. Journal of Physics: Condensed Matter Physics 27, 185401 (11 pp), 2015

265. Molecular dynamics simulation study of various zeolitic imidazolate framework structures. M Gao, AJ Misquitta, LHN. Rimmer and MT Dove. Dalton Transactions, 45, 4289–4302, 2016

�16


266. Local structure of the metal–organic perovskite dimethylammonium manganese(II) formate. HD Duncan, MT Dove, DA Keen, and AE Phillips. Dalton Transactions, 45, 4380–4391, 2016

Manuscripts in press

267. Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation. MT Dove and H Fang. Reports on Progress in Physics, accepted for publication, 2016

Books

268. Introduction to lattice dynamics (book). MT Dove. Cambridge Topics in Mineral Physics, volume 4: (Cambridge University Press: hardback ISBN 0521392934, paperback ISBN 0521398940), 1993

269. Structure and Dynamics: an atomic view of materials. (book) MT Dove. Oxford Master Series on Condense Matter Physics, 334 pages (Oxford University Press: hardback ISBN 0198506775, paperback ISBN 0198506783), 2003

Reviewed and published conference papers

270. Dynamics of plastic crystals. MT Dove, D Fincham and RE Hubbard. Journal of Molecular Graphics 3, 119–120, 1985

271. Computer simulations and phase transitions in molecular crystals. MT Dove and RM Lynden-Bell. in Dynamics of molecular crystals (ed J Lascombe; Elsevier), pp705–711, 1987

272. Energetics of Al/Si ordering in silicates, and the occasional problem of an apparent lack of long-range ordering. MT Dove, S Thayaparam and V Heine. In Proceedings of the Workshop on Kinetics of Cation Ordering, European Science Foundation Programme on Kinetic Processes in Minerals and Ceramics, ed. A Putnis (Cambridge, 1994, European Science Foundation)

273. Phonon free energy, polytype phase transitions in PbI2, rigid unit modes, and surface entropy. MT Dove, MC Warren, AKA Pryde and B Winkler. In Proceedings of Aperiodic’97, ed. M de Boissieu, J-L Verger-Gaugry and R Currat (World Scientific), pp 541–549, 1998

274. Environment from the molecular level: an escience testbed project. MT Dove, M Calleja, J Wakelin, K Trachenko, G Ferlat, P Murray-Rust, NH de Leeuw, Z Du, GD Price, PB Wilson, JP Brodholt, M Alfredsson, A Marmier, RP Tyer, LJ Blanshard, RJ Allan, K Kleese van Dam, IT Todorov, W Smith, VN Alexandrov, GJ Lewis, A Thandavan, SM Hasan. Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9) pp 302–305

275. Building the eMinerals Minigrid. RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, AJ Richards and MT Dove. Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9), pp 483–487

276. The MERLIN Chopper Spectrometer at ISIS. RI Bewley, RS Eccleston, JR Treadgold, RLS Coleman, DWJ Bellenger, NJ Rhodes, KA McEwen, SM Hayden and MT Dove. in Proceedings of the 16th Meeting of the International Collaboration on Advanced Neutron Sources, Neuss, Germany, May 12–14, 2003 (http://www.fz-juelich.de/ess/Papers)

�17


277. Environment from the Molecular Level e-Science Project and its use of CLRC's Web Services Based Data Portal. LJ Blanshard, K Kleese and MT Dove. In Proceedings of the First International Conference on Web Services (CSREA Press, ISBN: 1-892512-40-8), pp 164–167, 2003

278. Structural studies of hollandite-based radioactive waste forms. KR Whittle, SE Ashbrook, GR Lumpkin, JP Attfield, MT Dove and Farnan I. In Scientific basis for nuclear waste management XXVII, MRS Proceedings 807, 339–344, 2004

279. Calculating activation energies in diffusion processes using a Monte Carlo approach in a grid environment. M Calleja and MT Dove. Lecture Notes in Computer Science, 3039, Part 4, pp 483–490, 2004

280. Radiation-induced structural changes, percolation effects and resistance to amorphization by radiation damage. K Trachenko, MT Dove, M Pruneda, E Artacho, E Salje, T Geisler, I Todorov, B Smith. In Radiation Effects and Ion-Beam Processing of Materials (Editors: Wang LM, Fromknecht R, Snead LL, Downey DF, Takahashi H), Materials Research Society Symposium Proceedings 792, 509–524, 2004

281. Collaborative tools in support of the eMinerals Virtual Organisation. MT Dove, M Calleja, R Bruin, J Wakelin, M Keegan, S Ballard, G Lewis, SM Hasan, V Alexandrov, RP Tyer, I Todorov, P Wilson, M Alfredsson, GD Price, C Chapman, W Emmerich, S Wells, A Marmier, S Parker, Z Du. Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 127–134, 2004

282. CamGrid: Experiences in constructing a university-wide, Condor-based grid at the University of Cambridge. M Calleja, B Beckles, M Keegan, MA Hayes, A Parker and MT Dove, Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 173–178, 2004

283. Science outcomes from the use of Grid tools in the eMinerals project. S Wells, M Alfredsson, J Bowe, J Brodholt, R Bruin, M Calleja, R Catlow, DJ Cooke, MT Dove,, Z Du, S. Kerisit, N de Leeuw, A Marmier, S Parker, GD Price, B Smith, H Spohr, I Todorov, K Trachenko, J Wakelin, K Wright. Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 240–247, 2004

284. Environmental Molecular Processes: Management of Simulation Data and Annotation. L Blanshard, R Tyer, M Calleja, K Kleese, MT Dove. Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 637–644, 2004

285. Portal Framework for Computation within the eMinerals Project. R Tyer, M Calleja, R Bruin, C Chapman, MT Dove, RJ Allan. Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 660–665, 2004

286. Grid tool integration within the eMinerals project. M Calleja, L Blanshard, R Bruin, C Chapman, A Thandavan, R Tyer, P Wilson, V Alexandrov, RJ Allen, J Brodholt, MT Dove, W Emmerich, K Kleese van Dam. Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 812–817, 2004

287. JUMBO – An XML infrastructure for ecience. Y Zhang, P Murray-Rust, MT Dove, RC Glen, HS Rzepa, JA Townsend, S Tyrrell, J Wakelin, EG Willighagen. Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 930–934, 2004

288. eScience usability: the eMinerals experience. MT Dove, TO White, RP Bruin, MG Tucker, M Calleja, E Artacho, P Murray-Rust, RP Tyer, I Todorov, RJ Allan, K Kleese van Dam, W Smith, C Chapman, W Emmerich, A Marmier, SC Parker, GJ Lewis, SM Hasan, A Thandavan, V Alexandrov, M Blanchard, K Wright, CRA Catlow, Z Du, NH de Leeuw, M Alfredsson, GD Price, J Brodholt. Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 30–37, 2005

�18


289. Towards Data Integration for Computational Chemistry. PA Couch, P Sherwood, S Sufi, IT Todorov, RJ Allan, PJ Knowles, RP Bruin, MT Dove and P Murray-Rust. Dove Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 426–432, 2005

290. Multicast Application Sharing Tool for the Access Grid Toolkit. SM Hasan, GJ Lewis, VN Alexandrov, MT Dove, and MG Tucker. Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 433–440, 2005

291. eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces. TO White, RP Bruin, J Wakelin, C Chapman, D Osborn, P Murray-Rust, E Artacho, MT Dove, M Calleja. Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 773–780, 2005

292. Condor Birdbath: Web Service interfaces to condor. C Chapman, C Goonatilake, W Emmerich, M Farrellee, T Tannenbaum, M Livny, M Calleja and M Dove Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 737–744, 2005

293. eMinerals: Science Outcomes enabled by new Grid Tools. M Alfredsson, E Artacho, M Blanchard, JP Brodholt, CRA Catlow, DJ Cooke, MT Dove, Z Du, NH de Leeuw, A Marmier, SC Parker, GD Price, JMA Pruneda, W Smith, I Todorov, K Trachenko, and K Wright. Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 788–795, 2005

294. The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations. MT Dove, E Artacho, TO White, RP Bruin, MG Tucker, P Murray-Rust, RJ Allan, K Kleese van Dam, W Smith, RP Tyer, I Todorov, W Emmerich, C Chapman, SC Parker, A Marmier, V Alexandrov, GJ Lewis, SM Hasan, A Thandavan, K Wright, CRA Catlow, M Blanchard, NH de Leeuw, Z Du, GD Price, J Brodholt, M Alfredsson. Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 1058–1065, 2005

295. Developing lightweight application execution mechanisms in grids. L He, MT Dove, M Hayes, P Murray-Rust, M Calleja, X Yang and V Milman. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 201–208, 2006

296. A lightweight, scriptable, web-based frontend to the SRB. TOH White, RP Tyer, RP Bruin, MT Dove, and KF Austen. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 209–216, 2006

297. Survey of major tools and technologies for grid-enabled portal development. X Yang, MT Dove, M Hayes, M Calleja, L He and P Murray-Rust. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 353–356, 2006

298. Simple Grid Access using the Business Process Execution Language. C Chapman, AM Walker, M Calleja, RP Bruin, MT Dove and W Emmerich. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 377–380, 2006

299. Automatic metadata capture and grid computing. RP Tyer, PA Couch, K Kleese van Dam, IT Todorov, RP Bruin, TOH White, AM Walker, KF Austen, MT Dove and MO Blanchard. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 381–384, 2006

300. A virtual research organization enabled by eMinerals minigrid: An integrated study of the transport and immobilisation of arsenic species in the environment. Z Du, VN Alexandrov, M Alfredsson, E Artacho, KF Austen, ND Bennett, M Blanchard, JP Brodholt, RP Bruin, CRA Catlow, C Chapman, DJ Cooke, TG Cooper, MT Dove, W Emmerich, SM Hasan, S Kerisit, NH de Leeuw, GJ Lewis, A Marmier, SC Parker, GD Price, W Smith, IT Todorov, R Tyer, K Kleese van Dam, AM

�19


Walker, TOH White and K Wright. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 481–488, 2006

301. Application and uses of CML within the eMinerals project. TOH White, P Murray-Rust, PA Couch, RP Tyer, RP Bruin, IT Todorov, DJ Wilson, MT Dove, KF Austen and SC Parker. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 606–613, 2006

302. Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies. KF Austen, TOH White, RP Bruin, MT Dove, E Artacho and RP Tyer. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 645–652, 2006

303. Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica. AM Walker, MT Dove, LA Sullivan, K Trachenko, RP Bruin, TOH White, P Murray-Rust, RP Tyer, PA Couch, IT Todorov, W Smith and K Kleese van Dam. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 653–660, 2006

304. Job submission to grid computing environments. RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, RP Tyer, PA Couch, IT Todorov and MO Blanchard. Proceedings of the UK e-Science All Hands Meeting 2006 (ISBN 0-9553988-0-0) pp 754–761, 2006

305. Information delivery in computational mineral science: the eMinerals data handling system. TOH White, MT Dove, RP Bruin, KF Austen, AM Walker, E Artacho, P Murray-Rust, AD Walkingshaw, A Marmier, SC Parker, PA Couch, RP Tyer, IT Todorov and DJ Wilson. Proceedings of Proceedings of the Second IEEE International Conference on e-Science and Grid Computing 2006 (ISBN:0-7695-2734-5), p 59, 2006

306. Facilitating Collaboration and Application Sharing with MAST and the Access Grid Development Infrastructures. G Lewis, SM Hasan, VN Alexandrov and MT Dove. Proceedings of Proceedings of the Second IEEE International Conference on e-Science and Grid Computing 2006 (ISBN:0-7695-2734-5), p 68, 2006

307. Computational grids for mid-sized collaborative projects: the eMinerals experience. MT Dove, TOH White, AM Walker, RP Bruin, KF Austen, E Artacho, LA Sullivan, M Calleja, MG Tucker, RP Tyer, PA Couch, K Kleese van Dam, RJ Allan, IT Todorov, C Chapman, W Emmerich, A Marmier, SC Parker, MO Blanchard, Z Du, GJ Lewis, V Alexandrov, M Alfredsson, JP Brodholt and P Murray-Rust. Proceedings of Proceedings of the Second IEEE International Conference on e-Science and Grid Computing 2006 (ISBN:0-7695-2734-5), p 95, 2006

308. Usable grid infrastructures: practical experiences from the eMinerals project. MT Dove, AM Walker, TOH White, RP Bruin, KF Austen, I Frame, G-T Chiang, P Murray-Rust, RP Tyer, PA Couch, K Kleese van Dam, SC Parker, A Marmier and C Arrouvel. Proceedings of the UK e-Science All Hands Meeting 2007 (ISBN 978-0-9553988-3-4), pp 48–55, 2007

309. Science carried out as part of the NW-GRID project using the eMinerals infrastructure. JMH Thomas, R Tyer, RJ Allan, JM Rintelman, P Sherwood, MT Dove, KF Austen, AM Walker, RP Bruin, L Petit and MC Durrant. Proceedings of the UK e-Science All Hands Meeting 2007 (ISBN 978-0-9553988-3-4), pp 220–227, 2007

310. Driving Google Earth from Fortran. G-T Chiang, TOH White and MT Dove. Proceedings of the UK e-Science All Hands Meeting 2007 (ISBN 978-0-9553988-3-4), pp 236–243, 2007

311. Metadata management and grid computing within the eMinerals project. RP Tyer, PA Couch, TV Mortimer-Jones, K Kleese van Dam, IT Todorov, RP Bruin, TOH White, AM Walker, KF Austen and

�20


MT Dove. Proceedings of the UK e-Science All Hands Meeting 2007 (ISBN 978-0-9553988-3-4), pp 415–422, 2007

312. Integration of AJAX technologies into the MaterialsGrid portal for physical properties queries. X Yang, TV Mortimer-Jones, DJ Wilson, MT Dove, L Blanshard. Proceedings of the UK e-Science All Hands Meeting 2007 (ISBN 978-0-9553988-3-4), pp 599–606, 2007

313. A service-oriented framework for running quantum mechanical simulations of material properties in a Grid Environment. X Yang, RP Bruin, MT Dove, A Walkingshaw, TV Mortimer-Jones, R Sinclair, DJ Wilson, V Milman, and T Donovan. IEEE Transactions on Systems, Man, and Cybernetics – Part C: Applications and Reviews 40, 485–490, 2010

Chapters in books

314. Molecular dynamics simulations in the solid state sciences. MT Dove. in Physical Properties and Thermodynamic Behaviour of Minerals (ed E Salje; Riedel), pp501–590, 1987

315. Spontaneous strain in molecular crystals, with special consideration of the orientational order-disorder phase transition in sulphur hexafluoride. MT Dove. in Phase transitions in ferroelastic and co-elastic crystals, EKH Salje (Cambridge University Press), 1990, pp 310–325

316. Spontaneous strain in molecular crystals, with special consideration of the orientational order-disorder phase transition in sulphur hexafluoride. MT Dove. in Phase transitions in ferroelastic and co-elastic crystals, EKH Salje (Cambridge University Press), 1990, pp 310–325

317. Silicates and soft modes. M T Dove. In Amorphous Insulators and Semiconductors, ed. MF Thorpe and MI Mitkova, NATO ASI series 3. High Technology (Kluwer, Amsterdam), Vol 23, pp 349–383, 1997

318. Short-range disorder and long-range order: implications of the ‘Rigid Unit Mode’ model. MT Dove, V Heine, KD Hammonds, M Gambhir and AKA Pryde. in Local structure from diffraction, ed. MF Thorpe and S Billinge (Plenum), pp 253–272, 1998

319. Floppy modes in crystalline and amorphous silicates. MT Dove, KD Hammonds and K Trachenko. in Rigidity Theory and Applications, ed. MF Thorpe and PM Duxbury (Plenum), pp 217–238, 1999

320. Introduction to the theory of lattice dynamics. MT Dove. in Microscopic properties and processes in minerals (ed. CRA Catlow and K Wright, Riedel, Amsterdam), pp 281–297, 1999

321. Atomic structure of disordered materials. MT Dove and DA Keen. in Microscopic properties and processes in minerals (ed. CRA Catlow and K Wright, Riedel, Amsterdam), pp 371–387, 1999

322. Introduction to the theory of displacive phase transitions. MT Dove. in Microscopic properties and processes in minerals (ed. CRA Catlow and K Wright, Riedel, Amsterdam), pp 427–450, 1999

323. Order/disorder phenomena in minerals: ordering phase transitions and solid solutions. MT Dove. in Microscopic properties and processes in minerals (ed. CRA Catlow and K Wright, Riedel, Amsterdam), pp 451–475, 1999

324. Computer simulations of solid solutions. MT Dove. In Solid Solutions in Silicate and Oxide Systems (EMU Notes in Mineralogy, volume 3), ed. CA Geiger, (Eötvös University Press, Budapest), pp 225–250, 2001

�21


325. Total scattering and Reverse Monte Carlo modelling of disordered crystalline materials. MG Tucker, MT Dove and DA Keen. In From semiconductors to proteins: beyond the average stucture (ed SJL Billinge and MF Thorpe; Kluwer Academic/Plenum, New York), pp 85–103, 2002

326. Reverse Monte Carlo methods. MT Dove, MG Tucker, SA Wells and DA Keen. EMU Notes in Mineralogy, volume 4, pp 59–82, 2003

327. An introduction to atomistic simulation methods. MT Dove. In Seminarios de la Sociedad Española de Mineralogía volume 4 (Computer Methods in Mineralogy and Geochemistry), pp 7–37, 2008

328. Introduction to the theory of lattice dynamics. MT Dove. JDN, 12, 123–159, 2011

Articles published in reports and bulletins

329. Orientational disorder in non-ionic crystals. MT Dove. ODIC Newletter 6, (2) 6–13, 1987

330. Phase transitions in minerals. MT Dove. ISIS Annual Report, 1990 pp 41–46

331. Low-frequency modes in amorphous and crystalline frameworks. IP Swainson and MT Dove. ODIS Newsletter 9, (4) 17–21, 1994

332. Earth Sciences. G Artioli, JM Besson, MT Dove, CA Geiger, R Rinaldi and W Schaefer. in Scientific Prospects for Neutron Scattering with Present and Future Sources (ESF Framework Studies into Large Research Facilities) (ISBN 2-903148-90-2, ESF, Strasbourg), pp 94–108, 1996

333. Use of central radiation facilities in the Earth and Environmental Sciences. MT Dove and SAT Redfern. Mineralogical Society Bulletin 113, 21–24, 1996

334. New light on the dynamics of silicate glasses. MT Dove and MJ Harris. in ISIS 96, The ISIS Facility Annual Report 1995–96 pp 48–49, 1996

335. Theoretical mineralogy? MT Dove. Mineralogical Society Bulletin 117, 9–11, 1997

336. Local structures of silica polymorphs. DA Keen and MT Dove. in ISIS 98, The ISIS Facility Annual Report 1997–98, pp 44–45, 1998

337. High-pressure studies of cristobalite. MT Dove, M Tucker, S Redfern, K Trachenko, W Marshall and D Keen. ISIS Annual Report 2000, pp 32–33

338. Nouveaux dispositifs pour les études in situ de diffraction neutronique sous hautes pression et température avec mesure de la température par absorption neutronique. Y Le Godec, MT Dove, SAT Redfern, G Syfosse, MG Tucker, and WG Marshall. in Forum de technologie des hautes pressions (CNRS edition, May 2002), pp. 83–89

339. The eMinerals minigrid: An infrastructure to support molecular simulation scientists. MT Dove. ERCIM News 59, 48–49, 2004

340. DL_POLY_3: science on a grand scale via massively parallelised molecular dynamics simulations. IT Todorov, W Smith, K Trachenko and MT Dove. Capability Computing 6, 12–14, 2005

Last update: 31 December 2015

�22

martin dove: publications - whut.edu.cnciee.whut.edu.cn/lxxm/bs/201603/p020160330328741173351.pdfa...

Documents