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Curtin University
Nanochemistry Research Institute

Julian Gale: Publications

« Julian Gale

[Year: 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000, 1999, 1998, 1997, 1996]

2012

  • D. Spagnoli and J.D. Gale, "Atomistic theory and simulation of the morphology and structure of ionic nanoparticles", Nanoscale, 4, 1051-1067 (2012)
  • A.G. Stack, P. Raiteri and J.D. Gale, "Accurate rates of the complex mechanisms for growth and dissolution of minerals using a combination of rare-event theories", J. Am. Chem. Soc., 134, 11-14 (2012)
  • R. Demichelis, P. Raiteri, J.D. Gale and R. Dovesi, "A new structural model for disorder in vaterite from first-principles calculations", CrystEngComm, 14, 44-47 (2012)
  • Z.E. Hughes and J.D. Gale, "Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane", J. Mater. Chem., 22, 175-184 (2012)

2011

  • R. Demichelis, P. Raiteri, J.D. Gale, D. Quigley and D. Gebauer, "Stable prenucleation mineral clusters are liquid-like ionic polymers", Nature Comm., 2:590 doi: 10.1038/ncomms1604 (2011)
  • A. Bilic, J.D. Gale and S. Sanvito, "From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport", Phys. Rev. B., 84, 205436 (2011)
  • J.D. Gale, P. Raiteri and A.C.T. van Duin, "A Reactive Force Field for Aqueous–Calcium Carbonate Systems", Phys. Chem. Chem. Phys., 13, 16666-16679 (2011)
  • P. Raiteri, J.D. Gale and G. Bussi, "Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach", J. Phys. Cond. Matter, 23, 334213 (2011)
  • Z.E. Hughes, L. Carrington, P. Raiteri and J.D. Gale, “A computational investigation into the suitability of purely siliceous zeolites as reverse osmosis membranes”, J. Phys. Chem. C, 115, 4063-4075 (2011)
  • M.V. Werrett, D. Chartrand, J.D. Gale, G.S. Hanan, J.G. MacLellan, M. Massi, S. Muzzioli, P. Raiteri, B.W. Skelton, M. Silberstein and S. Stagni, “Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes”, Inorg. Chem., 50, 1229-1241 (2011)

2010

  • P. Raiteri and J.D. Gale, “Water is the Key to Non-Classical Nucleation of Amorphous Calcium Carbonate”, J. Am. Chem. Soc., 132, 17623-17634 (2010)
  • F. Zhang, A.M. Walker, K. Wright and J.D. Gale, “Defects and dislocations in MgO: Atomic scale models of impurity segregation and fast pipe diffusion”, J. Mater. Chem., 20, 10445 (2010)
  • A. Walker, B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Cora, C. Zicovich-Wilson, G. Roman, J.M. Soler and J.D. Gale, “Flexibility in a metal-organic framework material controlled by weak dispersion forces: The bistability of MIL-53(Al)”, Angew. Chim Int. Ed., 49, 7501-7503 (2010)
  • R. Devanathan, W.J. Weber and J.D. Gale, “Radiation tolerance of ceramics – insights from atomistic simulation of damage accumulation in pyrochlores”, Energy Environ. Sci., 3, 1551-1559 (2010)
  • Z.E. Hughes and J.D. Gale, “A computational investigation of the properties of a reverse osmosis membrane”, J. Mater. Chem. 20, 7788-7799 (2010)
  • B. Devine, I. Jang, T. Kemper, D. Lee, J.D. Gale, N. Iordanova and S.B. Sinnott, “Multilevel computational analysis of flurocarbon polyatomic deposition on diamond”, J. Phys. Chem. C, 114, 12535-12544 (2010)
  • V.Vinograd, O.G. Safanov, D.J. Wilson, L.L. Perchuk, L. Bindi, J.D. Gale and B.J. Winkler, “Atomistic model of diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) solid solution”, Petrology, 18, 447-459 (2010)
  • J.D. Gale, K. Wright and K.E. Hudson-Edwards, “A first principles determination of the orientation of H3O+ in hydronium alunite”, Am. Miner. 95, 1109-1112 (2010)
  • K. Wright and J.D. Gale, "A first principles study of the distribution of iron in sphalerite", Geochim. Cosmochim. Acta, 74, 3514-3520 (2010)
  • J.D. Gale and K. Wright, "Lattice dynamics from force-fields as a technique in mineral physics", Reviews in Mineralogy and Geochemistry, 71, 391-411 (2010)
  • A. Bilic, Z. Crljen, B. Gumhalter, J.D. Gale, I. Rungger and S. Sanvito, "Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence", Phys. Rev. B, 81, 155101 (2010)
  • P. Raiteri, J.D. Gale, D. Quigley and P.M. Rodger, "Derivation of an accurate force-field for simulating the growth of calcium carbonate from aqueous solution: A new model for the calcite-water interface", J. Phys. Chem. C, 114, 5997-6010 (2010)
  • D. Spagnoli, K. Refson, K. Wright and J.D. Gale, "A density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite", Phys. Rev. B, 81, 094106 (2010)

2009

  • R. Devanathan, S. Thevuthasan and J.D. Gale, "Defect interactions and ionic transport in scandia stabilized zirconia", Phys. Chem. Chem. Phys., 11, 5506-5511 (2009)
  • D. Panduwinata and J.D. Gale, "A first principles investigation of lithium intercalation in TiO2-B", J. Mater. Chem., 19, 3931-3940 (2009)
  • A. Bilic and J.D. Gale, "The ground state structure of BaZrO3: a comparative first-principles study", Phys. Rev. B, 79, 174107 (2009)
  • E. Maslen, K. Grice, J.D. Gale, C. Hallmann and B. Horsfield, "Crocetane: A potential marker of photic zone euxinia in thermally mature sediments and crude oils of Devonian age", Org. Geochem., 40, 1-11 (2009)
  • A. Budi, D.J. Henry, J.D. Gale and I. Yarovsky, "Comparison of EAM potentials for small aluminium cluster simulations", J. Phys. Cond. Matter, 21, 144206 (2009)

2008

  • S. Piana, F. Jones, Z. Taylor, P. Raiteri and J.D. Gale, “Exploring the role of ions and amino acids in directing the growth of minerals from solution”, Min Mag., 72, 279-282 (2008)
  • A. Bilic and J.D. Gale, "Chemisorption of molecular hydrogen on carbon nanotubes: A route to effective hydrogen storage?", J. Phys. Chem. C, 112, 12568-12575 (2008)
  • A. Bilic and J.D. Gale, "Simulation of proton diffusion in In-doped CaZrO3", Solid State Ionics, 179, 871-874 (2008)
  • V.L. Vinograd, D. Bosbach, B. Winkler and J.D. Gale, "Subsolidus phase relations in Ca2Mo2O8-NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations", Phys. Chem. Chem. Phys., 10, 3509-3518 (2008)
  • B.O. Cankurtaran, J.D. Gale, M.J. Ford, "First principles calculations using density-matrix divide-and-conquer within the SIESTA methodology", J. Phys. Condens. Matter, 20, 294208 (2008)
  • S. Lowitzer, D.J. Wilson, B. Winkler, V. Milman and J.D. Gale, “Defect properties of albite”, Phys. Chem. Miner., 35, 129-135 (2008)
  • D.J. Carter, J.D. Gale, B. Delley and C. Stampfl, “Geometry and diameter dependence of gallium nitride nanowires from first principles”, Phys. Rev. B, 77, 115349 (2008)
  • E. Artacho, E. Anglada, O. Dieguez, J.D. Gale, A. Garcia, J. Junquera, R.M. Martin, P. Ordejon, J.M. Pruneda, D. Sanchez-Portal and J.M. Soler, “The SIESTA method; developments and applicability”, J. Phys. Cond. Matter, 20, 064208 (2008)
  • F. Jones, S. Piana and J.D. Gale, "Understanding the kinetics of barium sulfate precipitation from water and water-methanol solutions", Cryst. Growth Design, 8, 817-822 (2008)
  • B. Winkler, J.D. Gale, K. Refson, D.J. Wilson and V. Milman, "The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite", Phys. Chem. Miner., 35, 25-35 (2008)
  • K.J. Jalkanen, J.D. Gale, G.J. Jalkanen, D.F. McIntosh, A.A. El-Azhary and G.M. Jensen, "trans-1,2-dicyano-cyclopropane and other cyano-cyclopropane derivatives: A theoretical and experimental VA, VCD, Raman and ROA spectroscopic study", Theo. Chem. Account., 119, 211-229 (2008)
  • K.J. Jalkanen, J.D. Gale, P.R. Lassen, L. Hemmingsen, A. Rodarte, I.M. Degtyarenko, R.M. Nieminen, S. Brøgger Christensen, M. Knapp-Mohammady and S. Suhai, "A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies", Theor. Chem. Account., 119, 177-190 (2008)

2007

  • J.D. Gale and A.L. Rohl, "An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method", Mol. Simul. 33, 1237-1246 (2007)
  • S. Piana, F. Jones and J.D. Gale, "Aspartic acid as a crystal growth catalyst", Cryst. Eng. Comm., 9, 1187-1991 (2007)
  • V.L. Vinograd, J.D. Gale and B. Winkler, "Thermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from static lattice energy calculations", Phys. Chem. Miner., 34, 713-725 (2007)
  • M. Blanchard, K. Wright, J.D. Gale and C.R.A. Catlow, "Adsorption of As(OH)3 on the (001) surface of FeS2 pyrite: A quantum-mechanical DFT study", J. Phys. Chem. C, 111, 11390-11396 (2007)
  • D.L. Roach, J.D. Gale and D.K. Ross, "Scatter: A new inelastic neutron scattering simulation subroutine for GULP", Neutron News, 18, 21 (2007)
  • V.L. Vinograd, L.L. Perchuk, T.V. Gerya, A. Putnis, B. Winkler and J.D. Gale, "Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites", Petrology, 15, 427-440 (2007)
  • V.L. Vinograd, E.A. Juarez-Arellano, A. Lieb, K. Knorr, W. Schnick, J.D. Gale and B. Winkler, "Coupled Al/Si and O/N order/disorder in BaYb[Si4-xAlxOxN7-x] sialon: neutron powder diffraction and Monte Carlo simulations", Z. Krist., 222, 402-415 (2007)
  • A.J. Berry, A.M. Walker, J. Hermann, H. St. C. O'Neill, G.J. Foran and J.D. Gale, "Titanium substitution mechanisms in forsterite", Chem. Geology, 242, 176-186 (2007) (52)
  • Mingwen Zhao, Z.H. Zhu, J.D. Gale, Yueyuan Xia and G.Q. Lu, "First-principles design of well-ordered silica nanotubes from silica monolayers and nanorings", J. Phys. Chem. C, 111, 9652-9657 (2007)
  • T T Lau, C J Först, X Lin, J D Gale, S Yip and K J van Vliet, "A many-body potential for point defect clusters in Fe-C alloys", Phys. Rev. Lett., 98, 215501 (2007)
  • A Bilic and J D Gale, "Proton mobility in the In-doped CaZrO3 perovskite oxide", Chem. Mater., 19, 2842-2851 (2007)
  • V L Vinograd, B P Burton, J D Gale, N L Allan and B Winkler, "Activity-composition relations in the system CaCO3-MgCO3 predicted from static structural energy", Geochim. Cosmochim. Acta, 71, 974-983 (2007)

2006

  • M J Ford, R C Hoft and J D Gale, "Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory", Mol. Simul., 32, 1219-1225 (2006)
  • F N Skomurski, R C Ewing, A L Rohl, J D Gale and U Becker, "Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)", Am. Miner., 92, 1761-1772 (2006)
  • S Piana, F Jones and J D Gale, "Assisted Desolvation as a Key Kinetic Step for Crystal Growth", J. Am. Chem. Soc., 128, 13568-13574 (2006)
  • S Piana and J D Gale, "Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution", J. Cryst. Growth, 294, 46-52 (2006)
  • R Devanathan, W J Weber, S C Singhal, and J D Gale, "Computer simulation of defects and oxygen transport in yttria-stabilized zirconia", Solid State Ionics, 177, 1251-1258 (2006)
  • R C Hoft, J D Gale and M J Ford, "Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption", Mol. Simul., 32, 593-598 (2006)
  • V L Vinograd, B Winkler, A Putnis, H Kroll, V Milman, J D Gale and O B Fabrichnaya, "Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations, Mol. Simul., 32, 85-99 (2006)
  • D J Carter, A L Rohl and J D Gale, "Ab initio simulations of the (101) surfaces of potassium dihydrogenphosphate (KDP)", J. Chem. Theory Comput., 2, 797-800 (2006)
  • J L Lowe, A L Rohl, J D Gale, P G Smith and G M Parkinson, "Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling", Mol. Simul., 32, 35-44 (2006)
  • J D Gale, "A periodic density functional study of the location of titanium within TS-1", Solid State Sciences, 8, 234-240 (2006)
  • V L Vinograd, B Winkler, A Putnis, J D Gale and M H F Sluiter, "Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions", Chemical Geology, 225, 304-313 (2006)

2005

  • K Austen, K Wright, B Slater and J D Gale, “The interaction of dolomite surfaces with metal impurities: a computer simulation study”, Phys. Chem. Chem. Phys., 7, 4150-4156 (2005)
  • S Piana, M Reyhani and J D Gale, "Simulating micrometre-scale crystal growth from solution", Nature, 438, 70 (2005)
  • M Blanchard, K Wright and J D Gale, "Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model", Phys. Chem. Miner., 32, 332-338 (2005)
  • C Hobbs, L Kantorovich and J D Gale, "An ab initio study of C60 adsorption on the Si(100) surface", Surf. Sci., 591, 45-55 (2005)
  • A Senyshyn, H Ehrenberg, L Vasylechko, J D Gale and U Bismayer, "Computational study of LnGaO3 (Ln = La–Gd) perovskites", J Phys: Condens Matter, 17, 6217-6234 (2005)
  • P Chantrenne, J L Barrat, X Blase and J D Gale, "An analytical model for the thermal conductivity of silicon nanostructures", J Appl Phys, 97, 104318 (2005)
  • M E Chiu, B Slater and J D Gale, "Simulating the dissolution and growth of zeolite Beta C", Angew Chem Int Ed, 44, 1213-1217 (2005)
  • D S Coombes, C R A Catlow, J D Gale, A L Rohl and S L Price, "Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction", Crystal Growth & Design, 5, 879-885 (2005)
  • J D Gale, "GULP: Capabilities and prospects", Z Krist, 220, 552-554 (2005)
  • U Hantsch, B Winkler, C J Pickard, J D Gale, M C Warren, V Milman and F Mauri, "Theoretical investigation of moganite", European Journal of Mineralogy, 17, 21-30 (1995)
  • G Paglia, A L Rohl, C E Buckley, and J D Gale, "Determination of the structure of γ -alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model", Phys Rev B, 71, 224115 (2005)
  • S Piana and J D Gale, "Understanding the barriers to crystal growth: Dynamical simulation of the dissolution and growth of urea from aqueous solution", J Am Chem Soc, 127, 1975 (2005)
  • G Sastre and J D Gale, "Derivation of an interatomic potential for fluoride-containing microporous silicates and germanates", Chem Mater,17, 730 (2005)
  • A M Walker, J D Gale, B Slater and K Wright, "Atomic scale modelling of the cores of dislocations in complex materials. Part 1. Methodology", Phys Chem Chem Phys, 7, 3227-3234 (2005)
  • A M Walker, J D Gale, B Slater and K Wright, "Atomic scale modelling of the cores of dislocations in complex materials. Part 2. Applications", Phys Chem Chem Phys, 7, 3235-3242 (2005)

2004

  • J A Chan, B Montanari, J D Gale, S M Bennington, J W Taylor, N M Harrison , "Magnetic properties of polymerized C60: The influence of defects and hydrogen", Phys Rev B, 70, 041403-1-041404-4 (2004)
  • M S Craig, M C Warren, M T Dove, J D Gale, D Sanchez-Portal, P Ordejon, J M Soler and E Artacho, "Simulations of minerals using density functional theory based on atomic orbitals for linear scaling", Phys Chem Miner, 31, 12-21 (2004)
  • A S Foster, A Y Gal, J D Gale, Y J Lee, R M Nieminen, A L Shluger, "Interaction of silicon dangling bonds with insulating surfaces", Phys Rev Letts, 92 (3), 036101-1-036101-4 (2004)
  • J M Ripalda, J D Gale and T S Jones, "Hydrogen bridge bonding on semiconductor surfaces: Density functional calculations", Phys Rev B, 70, 245314 (2004)
  • S C Tuble, J Anwar, J D Gale, "An Approach to Developing a Force Field for Molecular Simulation of Martensitic Phase Transitions between Phases with Subtle Differences in Energy and Structure", J Am Chem Soc, 126, 396-405 (2004)
  • S C Tuble, J Anwar and J D Gale, "A forcefield for molecular simulation of D,L-Norleucine in condensed phases and aqueous systems ", J Am Chem Soc, 126, 396-405 (2004)
  • V L Vinograd, M H F Sluiter, B Winkler, A Putnis, U Hålenius, J D Gale and U Becker, "Thermodynamics of mixing and ordering in the pyrope-grossular solid solution", Miner Mag, 68, 101-121 (2004)
  • A M Walker, B Slater, J D Gale, K Wright, "Predicting the structure of screw dislocations in nanoporous materials", Nature Materials, 1213, 1-6 (2004)
  • S M Woodley, P D Battle, J D Gale, C Richard, A Catlow, "Prediction of inorganic crystal framework structures", Phys Chem Chem Phys, 6, 1815-1822 (2004)
  • S M Woodley, C R A Catlow, P D Battle, J D Gale, "The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach", Chem Commun, 22-23 (2004)
  • K Wright, J D Gale, "Interatomic potentials for the simulation of the zinc-blende and wurtzite forms of ZnS and CdS: Bulk structure, properties, and phase stability", Physical Review B, 70, 035211-1-035211-8 (2004)

2003

  • J. Muscat and J.D. Gale, "First principles studies of the (001) surface of galena", Geochim. Cosmochim. Acta., 67, 799.
  • D.J. Carter, A.L. Rohl, J.D. Gale, A.M. Fogg, R.W. Gurney and B. Kahr, "Adsorption energetics of potassium sulfate dye inclusion crystals", J. Mol. Struct., 647, 65-73.
  • M. Gastreich, J.D. Gale and C. Marian, "Charged-particle empirical potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities", Phys. Rev. B, 68, 094110.
  • G. Sastre and J.D. Gale, "Derivation of an interatomic potential for germanium and silicon containing zeolites and its application to the study of the structures of octadecasil, ASU-7 and ASU-9 materials", Chem. Mater., 15, 1788-1796.
  • G. Sastre and J.D. Gale, "A software tool for the topological and geometrical characterization of three-dimensional frameworks", Comp. Mat. Sci, 28, 77-84.
  • A.L. Rohl, K. Wright and J.D. Gale, "Evidence from surface phonons for the (2x1) reconstruction of the (10-14) surface of calcite from computer simulation", Am. Miner., 88, 921.
  • S.M.Woodley, C.R.A. Catlow, P.D. Battle and J.D. Gale, "A computer-simulation of the orthorhombic-hexagonal phase change in lanthanide manganates (LnMnO3)", Chem. Mater . 15, 1669-1675.
  • J.D. Gale and A.L. Rohl, "The General Lattice Utility Program (GULP)", Mol. Simul. 29, 291-341.
  • J.M. Ripalda, A. Khatiri, T.J. Krzyzewski , J.D. Gale and T.S. Jones, "First principles study of the interaction of H with GaAs (001) surfaces", Phys. Rev. B , 68, 073311.
  • M.S. Islam, R.A. Davies and J.D. Gale, "Structural and electronic properties of the layered LiNi0.5Mn0.5O2 lithium battery material", Chem. Mater., 15, 4280-4286.
  • S.M. Woodley, J.D. Gale, P.D. Battle and C.R.A. Catlow, "Oxygen ion migration in orthorhombic LaMnO3-d ", J. Chem. Phys. 119, 9737-9744.
  • A.S. Foster, A.Y. Gal, J.M. Airaksinen, O.H. Pakarinen, Y.J. Lee, J.D. Gale, A.L. Shluger and R.M. Nieminen, "Towards chemical identification in atomic-resolution noncontact AFM imaging with silicon tips", Phys. Rev. B , 68 , 195420.
  • A.S. Foster, O.H. Pakarinen, J.M. Airaksinen, J.D. Gale and R.M. Nieminen, "Simulating atomic force microscopy imaging of the ideal and defected TiO2 (110) surface", Phys. Rev. B, 68, 195410.

2002

  • S. Girard, J.D. Gale, C. Mellot-Draznieks and G. Ferey, "Framework stability of nanoporous inorganic structures upon template extraction and calcinations: A theoretical study of gallophosphate polymorphs", J. Am. Chem. Soc., 124, 1040-1051.
  • V. Swamy, J. Muscat, J.D. Gale and N.M. Harrison, "Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results", Surf. Sci., 504, 115-124.
  • D. Sánchez-Portal, J.D. Gale, A. Garcia and R.M. Martin, "Si(557)-Au surface: monatomic Au wires displaying two metallic bands", Phys. Rev. B , 65 , 081401(R).
  • R.T. Cygan, K. Wright, D.K. Fisler, J.D. Gale and B. Slater, "Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion", Mol. Simul., 28, 475-495.
  • J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, "The SIESTA method for ab initio order-N materials simulation", J. Phys. Cond. Mat., 14, 2745-2780.
  • D.S. Coombes, C.R.A. Catlow, J.D. Gale, M.J. Hardy and M.R. Saunders, " Theoretical and experimental investigations on the morphology of pharmaceutical crystals", J. Pharmaceutical Sci., 91, 1652-1658.
  • P. Jenson, J.D. Gale and X. Blasé, "Catalysis of nanotube plasticity under tensile strain", Phys. Rev. B, 66, 193403.
  • T.J. Grey, D. Nicholson, J.D. Gale and B.K. Peterson, "A simulation study of the adsorption of nitrogen in Ca-chabazite", Appl. Surface Sci., 196, 105-114.
  • P. Grewal, P.A. Wright, M. Edgar, J.D. Gale and P.A. Cox, "Modelling the structure and properties of aluminophosphates", Mat. Res. Soc. Symp. Proc. , 726.

2001

  • John M. Seddon and Julian D. Gale, "Thermodynamics and Statistical Mechanics", Royal Society of Chemistry.
  • V. Swamy, J.D. Gale, L.S. Dubrovinsky, "Atomistic simulation of crystal structures and bulk modulus of TiO2 polymorphs", J Phys Chem Solids, 62 , 887.
  • G. Sastre and J.D. Gale, "ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes", Micro Meso Mater, 43, 27.
  • B. Winkler, M. Hytha, M.C. Warren, V.Milman, J.D. Gale, J. Schreuer, "Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite", Z Kryst, 216, 67-70.
  • M. Hytha, I. Stich, J.D. Gale, K. Terakura and M.C. Payne, "Thermodynamics of Catalytic Formation of Dimethyl Ether from Methanol in Acidic Zeolites", Chemistry - A European Journal, 7, 2521-2527.
  • A. Chartier, C. Meis and J.D. Gale, "Computational study of Cs immobilization in the apatites: Ca10(PO4)6F2, Ca4La6(SiO4)6F2 and Ca2La8(SiO4)6O2 ", Phys Rev B, 64, 085110.
  • V. Dura-Vila and J.D. Gale, "A first principles study of palladium clusters in gmelinite and their interaction with CO", J Phys Chem B, 105, 6158.
  • S.M. Woodley, P.D. Battle, C.R.A. Catlow and J.D. Gale, "Development of a new forcefield for the modelling of ligand field effects", J Phys Chem B, 105, 6824.
  • J.D. Gale, A.L. Rohl, V. Milman, and M.C. Warren, "An ab initio study of the structure and properties of the polymorphs of aluminium hydroxide", J. Phys Chem B, 105, 10236-10242.
  • M.S. Islam, R.A. Davies and J.D. Gale, "Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide", Chem Commun, 661-662.
  • E.S. Ferrari, K.J. Roberts, G.B. Thomson, J.D. Gale and C.R.A. Catlow, "Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transitions", Acta Cryst. A, 57, 264-271.
  • M.I. Ogden, A.L. Rohl and J.D. Gale, "An ab initio study of the influence of crystalline structure on the host-guest interactions of calix[4]arene crystal structures", Chem Commun 1626.
  • J.S. Braithwaite, C.R.A. Catlow, J.H. Harding and J.D. Gale, "A theoretical study of lithium intercalation into V 6 O 13 - a combined classical, quantum mechanical approach", Phys Chem Chem Phys, 18, 4052-4059.
  • M.S. Islam, R.A. Davies and J.D. Gale, "Proton migration and defect interactions in CaZrO3 orthorhombic perovskite: a quantum mechanical study", Chem Mater, 13, 2049-2055.
  • S. Girard, J.D. Gale, C. Mellot-Draznieks and G. Ferey, "Derivation of interatomic potentials for gallophosphates from the GaPO4-quartz structure: Transferability study to gallosilicates and zeotype gallophosphates", Chem Mater, 13, 1732-1738.
  • T.J. Grey, K.P. Travis, J.D. Gale and D. Nicholson, "A comparative simulation study of the adsorption of nitrogen and methane in siliceous heulandite and chabazite", Micro Meso Mater, 48, 203-209.
  • G. Paglia, A.L. Rohl, C.E. Buckley and J.D. Gale, "An interatomic potential study of the structure of kappa-alumina", J Mater Chem, 11, 3310-3316.
  • M.C. Payne, M. Hytha, I. Stich, J.D. Gale and K. Terakura, "First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst", Micro Meso Mater, 48, 375-381.
  • J.D. Gale, "Simulating the crystal structures and properties of ionic materials from interatomic potentials", Reviews in Mineralogy and Geochemistry, 42, 37.
  • P. Ordejon, E. Artacho, R. Cachau, J.D. Gale, A. Garcia, J. Junquera, J. Kohanoff, M. Machado, D. Sanchez-Portal, J.M. Soler and R. Weht, "Linear scaling DFT calculations with numerical atomic orbitals", Mat Res Soc Symp Proc. 677.

2000

  • D.K. Fisler, J.D. Gale and R.T. Cygan, "A Shell Model for the Simulation of Rhombohedral Carbonate Minerals and their Point Defects", Am. Miner. 85, 217.
  • J.S. Braithwaite, C.R.A. Catlow, J.D. Gale, J.H. Harding and P.E. Ngoepe, "Calculated cell discharge curve for lithium batteries with a V2O5 cathode" J. Mater. Chem., 10, 239.
  • T.J. Grey, J.D. Gale, D.N. Nicholson, E. Artacho and J.M. Soler, "A computational exploration of the cation locations in high silica Ca-chabazite", Stud. Surf. Sci. Catal., 128, 89.
  • R.E. Williford, T.R. Armstrong and J.D. Gale, "Chemical and Thermal Expansion of Calcium-doped Lanthanum Chromates", J. Sol. St. Chem., 149, 320.
  • S. Fleming, A.L. Rohl, M-Y. Lee, J.D. Gale and G. Parkinson, "Atomistic modelling of gibbsite: surface structure and morphology", J. Crystal Growth , 209, 159.
  • C.M. Marian, M. Gastreich and J.D. Gale, "An Empirical Two-Body Potential for Solid Silicon Nitride, Boron Nitride, and Borosilazane Modifications", Phys. Rev. B, 62, 3117.
  • W.Y. Ching, L. Ouyang and J.D. Gale, "Full ab initio geometry optimisation of all known crystalline phases of Si3N4", Phys. Rev. B, 61, 8696.
  • J.S. Braithwaite, C.R.A. Catlow, J.H. Harding and J.D. Gale, "A computational study of the high voltage LixCoyMn4-yO8 cathode material", Phys. Chem. Chem. Phys., 2, 3841.
  • S. Girard, C. Mellot Draznieks, J.D. Gale and G. Férey, "A Predictive Computational Study of AlPO4-14 : Crystal structure and Framework Stability of the Template-free AlPO 4-14 from its as-synthesised Templated Form", Chem. Commun. 1161.
  • C. Meis, J.D. Gale, L. Boyer, J. Carpena and D. Gosset, "Theoretical study of Pu and Cs incorporation in a mono-silicate neodynium fluoroapatite Ca9Nd(SiO4)(PO4)5F2 , J. Phys. Chem. A, 104, 5380.
  • H. Jiang, A. Costales, M.A. Blanco, M. Gu, R. Pandey and J.D. Gale, "Theoretical study of native and rare-earth defect complexes in beta-PbF2 ", Phys. Rev. B, 62, 803.
  • T.J. Grey, J.D. Gale and D.N.Nicholson, "Parameterization of a potential function for the Ca2+-Ne and Ca2+-N2 interactions using high-level ab initio data", Mol. Phys., 98, 1565.
  • V. Swamy and J.D. Gale, " A transferable variable charge interatomic potential for atomistic simulation of titanium oxides", Phys. Rev. B, 62, 5406.
  • S.M. Woodley, C.R.A. Catlow, P.D. Battle and J.D. Gale, " Development of a new force field that reproduces the Jahn-Teller distorted structure of LaMnO3 ", Chem. Comm. 1879.
  • M. Plazanet, M.R. Johnson, J.D. Gale, T. Yildirim, G.J. Kearley, M.T. Fernandez-Diaz, D. Sanchez-Portal, E. Artacho, J.M. Soler, P. Ordejon, A. Garcia and H.P. Trommsdorff, "The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods", Chem. Phys., 261, 189.

1999

  • J.D. Gale, C.R.A. Catlow and M.J Gillan, "A First Principles Study of Ti/MgCl2-supported Ziegler-Natta Catalysts", Topics in Catal., 9, 235.
  • I. Stich, J.D. Gale, K. Terakura and M.C. Payne, "Role of the Zeolitic Environment in Catalytic Activation of Methanol", J. Am. Chem. Soc., 121, 3292.
  • J.D. Gale, R. Shah, M.C. Payne, I. Stich and K. Terakura, "Microporous Materials from First Principles", Catal. Today, 50, 525.
  • S.M. Woodley, P.D. Battle, J.D. Gale and C.R.A. Catlow, "The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation", Phys. Chem. Chem. Phys., 1, 2535.
  • J.S. Braithwaite, C.R.A. Catlow, J.D. Gale and J.H. Harding, "Lithium intercalation into Vanadium Pentoxide: A Theoretical Study", Chem. Mater., 11, 1990.
  • T.J. Grey, J.D. Gale, D.N. Nicholson and B.K. Peterson, "A Computational Study of Calcium Cation Locations and Diffusion in Chabazite", Mesoporous and Microporous Solids, 31, 45.
  • R.A. Davies, M.S. Islam and J.D. Gale, "Dopant and proton incorporation in perovskite-type zirconates", Solid State Ionics, 126, 323.
  • R. Pandey, J.D. Gale, S.K. Sampath and J.M. Recio, "Atomistic Simulation Study of Spinel Oxides: Zinc Aluminate and Zinc Gallate", J. Am. Ceram. Soc. , 82, 3337.
  • R.E. Williford, W.J. Weber, R. Devanathan and J.D. Gale, "Effects of Cation Disorder on Oxygen Vacancy Migration in Gd2Ti2O7 ", J. Electroceramics , 3, 409.
  • J.D. Gale, "Modelling the Thermal Expansion of Zeolites", Proc. Neutron To Numerical Methods , AIP Conference Proceedings, 479 , 28 (1999)
  • M. Gastreich, J.D. Gale and C.M. Marian, "Empirical Potentials for Si-B-N Ceramics", in Physics of Glasses , AIP 199 , 237 (1999)
  • E. Sandré, M.C. Payne, I. Stich and J.D. Gale, "Determination of Transition State Structures using Large Scale Ab Initio Techniques", ACS Symposium Series, 721 , eds. D.G. Truhlar and K. Morokuma (1999).

1998

  • I. Stich, J.D. Gale, K. Terakura and M.C. Payne, "Dynamical Observation of the Catalytic Activation of Methanol in Zeolites", Chem. Phys. Lett., 283 , 402.
  • R. Pandey, M.C. Ohmer and J.D. Gale, "A Theoretical Study of Native Acceptors in CdGeAs2 ", J. Phys.: Condens. Matter, 10, 5525.
  • J.D. Gale, "Analytical Free Energy Minimisation of Silicates", J. Phys. Chem. B, 102, 5423.
  • W.Y. Ching, Y.-N. Xu, J.D. Gale and M. Rühle, " Ab Initio Total Energy Calculation of a - and b - Phases of Silicon Nitride and the Derivation of Effective Pair Potentials with Application to Lattice Dynamics", J. Amer. Ceram. Soc., 81, 3189.
  • E. Sandré, M.C. Payne and J.D. Gale, "First principles location of the transition state for formation of dimethyl ether in a zeolite", Chem. Comm. 2445.
  • C. Meis and J.D. Gale, "Computational study of uranium and plutonium lattice diffusion in zircon", Mat. Sci. Eng. B , 57, 52.
  • J.D. Gale, A.L. Rohl, H. Watling and G.M. Parkinson, "Theoretical Investigation of the Nature of Aluminum-Containing Species present in Alkaline Solution", J. Phys. Chem. B, 102, 10372.

1997

  • V.E. Puchin, A.L. Shluger, J.D. Gale, E.A. Kotomin, J. Günster, M. Brause and V. Kempter, "Atomic Structure of the Corundum (0001) Surface", Surface Science, 370, 190-200.
  • R. Shah, J.D. Gale and M.C. Payne, "Comparing the acidities of zeolites and SAPOs from first principles", JCS Chem. Comm., 131.
  • J.D. Gale, "GULP - A computer program for the symmetry adapted simulation of solids", JCS Faraday Trans., 93, 629-637.
  • G.B. Telfer, J.D. Gale, K.J. Roberts, R.A. Jackson, P.J. Wilde and P. Meenan, "A transferable interatomic potential force field for some chlorate and bromate salts", Acta Cryst A, 53, 415-420.
  • G. Balducci, M.S. Islam, J.D. Gale, J. Kaspar, P. Fornasiero, M. Graziani, "Computer simulation studies of bulk reduction and oxygen migration in CeO2-ZrO2 solid solutions", J. Phys. Chem., 101, 1750-1753.
  • R. Shah, J.D. Gale and M.C. Payne, "An In Situ Study of Reactive Intermediates of Methanol in Zeolites from First Principles Calculations", J. Phys. Chem. B, 101, 4787-4797.
  • D.C. Sayle, C.R.A. Catlow, J.D. Gale, M.A. Perrin and P. Nortier, "Computer Modeling of the Active-Site Configurations within the NO Decomposition Catalyst Cu-ZSM-5" J. Phys. Chem. A, 101, 3331-3337.
  • D.C. Sayle, C.R.A. Catlow, J.D. Gale, M.A. Perrin and P. Nortier, "Active Site Configurations within the NO Decomposition Catalyst, Cu-ZSM-5; the role of Framework Aluminium", J. Mater. Chem., 7, 1635-1639.
  • V.J. Carter, P.A. Wright, J.D. Gale, R.E. Morris, E. Sastre and J. Perez-Pariente, "AlMePO-b inclusion and thermal removal of structure directing agent and the topotactic reconstructive transformation to its polymorph AlMePO-a ", J. Mater. Chem., 7, 2287-2292.
  • R. Shah, J.D. Gale and M.C. Payne, "The active sites of microporous solid acid catalysts", Phase Transitions B, 61, 67.
  • A.K.A. Pryde, K.D. Hammonds, M.T. Dove, V. Heine, J.D. Gale and M.C. Warren, "Rigid Unit Modes and the Negative Thermal Expansion in ZrW2O8 ", Phase Trans. B, 61, 141.
  • J.D. Gale, "Semi-empirical methods as a tool in solid state chemistry", Faraday Discuss., 106, 219.
  • L. Ackermann, J.D. Gale and C.R.A. Catlow, "The Interaction of Methane with a [Li]o-centre on MgO(001): HF, post-HF and DFT Cluster Model Studies", J. Phys. Chem. B, 101, 10028.
  • P. Zapol, R. Pandey and J.D. Gale, "An Interatomic Potential Study of the Properties of Gallium Nitride", J. Phys. Cond. Matter, 9, 9517.

1996

  • R. Shah, J.D. Gale and M.C. Payne, "Acid-base catalysis in zeolites from first principles", Int. J. Quant. Chem., 61, 393-398.
  • S.P. Chen, M. Yan, J.D. Gale, R.W. Grimes, R. Devanathan, K.E. Sickafus, N. Yu and M. Nastasi, "Atomistic Study of Defects, Metastable, and "Amorphous" Structures of MgAl 2 O 4 ", Phil. Mag. Lett., 73, 51-62.
  • R. Shah, J.D. Gale and M.C. Payne, "Methanol Adsorption in Zeolites - a First Principles Study", J. Phys. Chem., 100, 11688.
  • A.L. Shluger and J.D. Gale, "One-centre trapping of the holes in alkali halide crystals", Phys. Rev. B , 54 , 962-969 (1996).
  • M-Y. Lee, A.L. Rohl, J.D. Gale, G.M. Parkinson and F.J. Lincoln, "The Influence of Metal Ion Inclusion on the Morphology of Gibbsite", Trans. IChemE, 74A, 739-743.
  • A.K.A. Pryde, K.D. Hammonds, M.T. Dove, V. Heine, J.D. Gale and M.C. Warren, "Origin of the Negative Thermal Expansion in ZrW2O8 and ZrV2O7 ", J. Phys Cond. Matter , 8, 10973-10982.