Julian Gale > Publications
[Year: 2008, 2007, 2006, 2005, 2004, 2003, 2002, 2001, 2000, 1999, 1998, 1997, 1996]
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 &gamma -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.