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Martin Dove

Department of Earth Sciences, University of Cambridge
and
National Institute for Environmental eScience

Publications in pdf format

This page contains access to PDF versions of some of my publications. This page contains a general archive for browsing. Numbers against each reference correspond to the number in my complete publication list: only those with PDF versions are given here, which explains the missing numbers.

The copyright on the papers is held by the journals, and copies should only be made following the usual copyright rules regarding copying journal papers (personal use only, only single copies to be made, etc.).

Click on any reference to get PDF versions of papers. You will need to have access to Acrobat Reader to read the PDF files, which is available as a free download from Adobe.

1983

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

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

1984

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

1985

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

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

1986

15. 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

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

17. 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

18. 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

1987

22. 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

1988

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

25. 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

1989

26. 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

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

29. 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

1990

32. 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

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

1991

35. 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

36. 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

1992

38. 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

39. 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

40. 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

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

1993

47. 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

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

48. 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

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

52. 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

1994

57. 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

58. 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

59. 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

1995

62. Molecular dynamics simulation of a- and b-cristobalite.
IP Swainson and MT Dove.
Journal of Physics: Condensed Matter 7, 1771–1788, 1995

64. 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

66. 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

1996

67. 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

68. 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

72. 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

74. 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

75. 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

1997

79. 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

80. 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

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

88. 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

89. 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

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

92. 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

93. 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

94. Crystal structure and paramagnetic behaviour of e-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

1998

96. The phase transitions in calcite and sodium nitrate.
IP Swainson, MT Dove and MJ Harris.
Physica B 241, 397–399, 1997

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

99. 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

100. 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

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

102. 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

103. 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

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

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

106. 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

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

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

1999

112. 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

113. 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

114. 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

115. 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

116. 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

117. 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

122. Local structures of amorphous and crystalline phases of silica, SiO2, by neutron total scattering.
DA Keen and MT Dove.
Journal of Physics: Condensed Matter 11, 9263–9273, 1999

2000

123. 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

124. 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

125. 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

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

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

128. 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

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

130. 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

131. 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

132. 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

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

135. 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

136. 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

138. 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

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

140. 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

141. 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

2001

142. 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

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

144. 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

145. 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

146. 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

147. 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

148. 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

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

150. 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

152. 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

153. 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

154. 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

155. 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

156. 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

2002

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

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

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

161. 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

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

164. 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

165. 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

166. 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 pages), 2002

168. Densification of silica glass under pressure.
K Trachenko and MT Dove.
Journal of Physics: Condensed Matter 14, 7449–7459, 2002

169. 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

2003

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

171. 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, 2301-2307, 2003

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

174. 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

175. 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

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

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

178. 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

179. 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

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

182. 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

183. 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

184. 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)

185. 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

186. 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

188. 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

189. 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

2004

190. 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

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

192. 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

193. 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

194. 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

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

197. 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

199. 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

200. Phonons from powder diffraction: A quantitative model-independent evaluation.
AL Goodwin, MG Tucker, MT Dove, and DA Keen.
Physical Review Letters 93, art no 075502, 2004

201. 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

202. 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

203. 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

204. 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

205. 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

206. 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

207. JUMBO: An XML infrastructure for eScience.
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

208. 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, art no 135502, 2004

209. 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

210. Local events and stretched-exponential relaxation in glasses.
K Trachenko and MT Dove.
Physical Review B 70, art no 132202, 2004

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

212. 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, art no 134112, 2004

213. Collaborative virtual environment for advanced computing.
GJ Lewis, SM Hasan, VN Alexandrov, MT Dove, and M Calleja.
Computing and Informatics 24, 1001-1017, 2004

2005

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

215. 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

216. 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

217. 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

218. 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, art no 184104, 2005

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

220. 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

222. 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

223. 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

225. 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

226. 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

227. 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.
Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 426–432, 2005

228. 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

229. 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

230. 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

231. 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

232. 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

233. 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 WG Marshall.
Journal of Applied Physics 98, Art no 064905, 2005

234. 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

235. 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

236. 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, art no 255501, 2005

237. 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, art no 214304, 2005

238. 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

239. 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, art no 119901, 2005

240. 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

241. 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

2006

242. 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

243. 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, art no 047209, 2006

244. 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

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

246. 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

247. Atomistic simulations of resistance to amorphization by radiation damage.
K Trachenko, MT Dove, E Artacho, IT Todorov and W Smith.
Physical Review B 73, art no 174207, 2006


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Last update Sunday, June 11, 2006