Author/Editor: Gale, Julian

Number of records: 52.

Artacho, Emilio and Anglada, E. and Dieguez, O and Gale, Julian and Garcia, A. and Junquera, J. and Martin, R. M. and Ordejón, P. and Pruneda, J. M. and Sanchez-Portal, D. and Soler, J. M. (2008) The SIESTA method; developments and applicability, Journal of Physics: Condensed Matter 20(6):1-6.

Jones, F. and Piana, S. and Gale, J. D. (2008) Understanding the Kinetics of Barium Sulfate Precipitation from Water and Water-Methanol Solutions, Crystal Growth and Design 8(3):817-822.

Carter, Damien and Gale, Julian and Delley, Bernard and Stampfl, Catherine (2008) Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles, Physical Review B 77:115349-1.

Cankurtaran, B. O. and Gale, J. D. and Ford, M. J. (2008) First principles calculations using density matrix divide-and-conquer within the SIESTA methodology, Journal of Physics: Condensed Matter 20(294208):1-12.

Vinograd, Victor L. and Bosbach, Dirk and Winkler, Bjorn and Gale, Julian (2008) Subsolidus phase relations in Ca2Mo2O8?NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations, Physical Chemistry Chemical Physics 10(36):3509-3518.

Bilic, Ante and Gale, Julian (2008) Simulation of proton diffusion in In-doped CaZrO3, Solid State Ionics 179(21-26):871-874.

Bilic, Ante and Gale, Julian (2008) Chemisorption of Molecular Hydrogen on Carbon Nanotubes: A Route to Effective Hydrogen Storage, Journal of Physical Chemistry.C 112(32):12568-12575.

Piana, S. and Jones, F. and Taylor, Z. and Raiteri, P. and Gale, J. D. (2008) Exploring the role of ions and amino acids in directing the growth of minerals from solutions, Mineralogical Magazine 72(1):273-276.

Winkler, Björn and Gale, Julian D. and Refson, Keith and Wilson, Dan J. and Milman, Victor (2008) The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite, Physical and Chemistry of Minerals 35:25-35.

Lau, Timothy and Forst, Clemens and Lin, Xi and Gale, Julian and Yip, Sidney and Van Vliet, Krystyn (2007) Many-Body Potential for Point Defect Clusters in Fe-C Alloys, Physical Review Letters 98(215501):1-4.

Bilic, Ante and Gale, Julian (2007) Proton Mobility in the In-Doped CaZrO3 Perovskite Oxide, Chemistry of Materials 19:2842-2851.

Zhao, Mingwen and Zhu, Z. H. and Gale, J. D. and Xia, Yueyuan and Lu, G. Q. (2007) First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings, Journal of Physical Chemistry C 111(27):9652-9657.

Berry, Andrew and Walker, Andrew and Hermann, Jorg and O'Neil, Hugh and Foran, Garry and Gale, Julian (2007) Titanium substitution mechanisms in forsterite, Chemical Geology 242(1-2):176-186.

Vinograd, Victor L. and Juarez-Arellano, Erick A. and Lieb, Alexandra and Knorr, Karsten and Schnick, Wolfgang and Gale, Julian and Winkler, Bjorn (2007) Coupled A1/Si and O/N order/disorder in BaYb[Si4-xA1xOxN7-x] sialon: neutron powder diffraction and Monte Carlo simulations, Zeitschrift Fur Kristallographie 222:402-415.

Vinograd, V.L. and Perchuk, L.L. and Gerya, T.V. and Putnis, A. and Winkler, B. and Gale, Julian (2007) Order/Disorder Phase Transition in Cordierite and Its Possible Relationship to the Development of Symplectite Reaction Textures in Granulites, Petrology 15(5):427-440.

Bilic, Ante and Gale, Julian D. (2007) Proton mobility in the In-doped CaZrO3 perovskite oxide, Chemistry of Materials 19(11):2842-2851.

Piana, S. and Jones, F. and Gale, J. D. (2007) Aspartic acid as a crystal growth catalyst, CrystEngComm 9:1187-1191.

Jalkanen, K.J. and Gale, Julian D. and Lassen, P.R. and Hemmingsen, L. and Rodarte, A. and Degtyarenko, I.M. and Nieminen, R.M. and Chritensen, S. and Knapp-Mohammady, M. and Suhai, S. (2007) A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 119:177-190.

Jalkanen, K.J. and Gale, J.D. and Jalkanen, G.J. and McIntosh, D.F. and El-Azhary, A.A. and Jensen, G.M. (2007) Trans-1,2-Dicyano-cyclopropane and Other Cyano-cyclopropane Derivatives : a theoretical and experimental VA, VCD, Raman and ROA spectroscopic study., Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 119:211-229.

Vinograd, Victor L. and Gale, Julian D. and Winkler, Bjorn (2007) Thermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from static
lattice energy calculations, Physics and Chemistry of Minerals 34(10):713-725.

Gale, J. D. and Rohl, A.L. (2007) An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method, Molecular Simulation 33(15):1237-1246.

Piana-agostinetti, Stefano and Jones, Franca and Gale, Julian (2006) Assisted Desolvation as a Key Kinetic Step for Crystal Growth, Journal of the American Chemical Society 128:13568-13574.

Ford, M and Hoft, R and Gale, Julian (2006) Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory, Molecular Simulation 32(15):1219-1225.

Vinograd, V and Winkler, B and Putnis, A and Gale, Julian and Sluiter, M (2006) Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions, Chemical Geology 225:304-313.

Skomurski, Frances and Ewing, Rodney and Rohl, Andrew and Gale, Julian and Becker, Udo (2006) Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100), American Mineralogist 91:1761-1772.

Vinograd, V and Burton, Benjamin and Gale, Julian and Allan, Neil and Winkler, B (2006) Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations, Geochimica et Cosmochimica Acta 71:974-983.

Gale, Julian (2006) A periodic density functional study of the location of titanium within TS-1, Solid State Sciences 8(3-4):234-240.

Carter, Damien and Rohl, Andrew and Gale, Julian (2006) Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP), Journal of Chemical Theory and Computation 2(3):797-800.

Lowe, Jennifer Louise and Rohl, Andrew and Gale, Julian and Parkinson, Gordon and Smith, P.G. (2006) Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling, Molecular Simulation 32(1):35-44.

Gale, Julian and Vinograd, V and Winkler, B and Putnis, A and Kroll, H and Milman, V and Fabrichnayak, O (2006) Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations, Molecular Simulation 32(2):85-99.

Devanathan, R and Weber, W and Singhal, S and Gale, Julian (2006) Computer simulation of defects and oxygen transport in yttria-stabalized zirconia, Solid State Ionics 177(15-16):1251-1258.

Hoft, R and Gale, Julian and Ford, M (2006) Implementation of a Z-matrix approach within the SIESTA periodic boudnary conditions code and its application to surface adsorption, Molecular Simulation 32(8):593-598.

Piana-agostinetti, Stefano and Gale, Julian (2006) Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution, Journal of Crystal Growth 294:46-52.

Wright, Kathleen and Gale, Julian and Slater, Ben and Austen, Kat (2005) The interaction of dolomite surfaces with metal impurities: a computer simulation study, Physical Chemistry Chemical Physics 7:4150-4156.

Gale, Julian and Wright, Kathleen and Walker, Andrew and Slater, Ben (2005) Atomic scale modelling of the cores of dislocations in complex materials part 2: applications, Physical Chemistry Chemical Physics 7:3235-3242.

Gale, Julian and Wright, Kathleen and Walker, Andrew and Slater, Ben (2005) Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology, Physical Chemistry Chemical Physics 7:3227-3234.

Wright, Kathleen and Gale, Julian and Blanchard, M (2005) Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model, Physics and Chemistry of Minerals 32(5-6):332-338.

Gale, Julian and Senyshyn, A. and Ehrenberg, H. and Vasylechko, L. and Bismayer, U. (2005) Computational study of LnGaO3 (Ln=La+Gd) perovskites, Journal of Physics: Condensed Matter 17:6217-6234.

Piana, Stefano and Gale, Julian (2005) Understanding the Barriers to Crystal Growth:Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution, Journal of the American Chemical Society 127(6):1975-1982.

Gale, Julian (2005) GULP: Capabilities and prospects, Zeitschrift Fur Kristallographie 220:552-554.

Gale, Julian and Chiu, May E. and Slater, Ben (2005) Simulating the Dissolution and Growth of Zeolite Beta C, Angewandte Chemie-International Edition 44(8):1213-1217.

Wright, Kathleen and Gale, Julian and Blanchard, M. (2005) A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels, Physics and Chemistry of Minerals 32(8-9):585-593.

Gale, Julian and Hobbs, Chris and Kantorovich, Lev (2005) An ab initio study of C60 adsorption on the Si(001) surface, Surface Science 591(1-3):45-55.

Piana, Stefano and Reyhani, Manijeh and Gale, Julian (2005) Simlating micrometre-scale crystal growth from solution, Nature 438(3):70-73.

Gale, Julian and Chantrenne, P. and Barrat, J.L. and Blase, X. (2005) An analytical model for the thermal conductivity of silicon nanostructures, Journal of Applied Physics 97:104318-1.

Paglia, Gianluca and Rohl, Andrew and Buckley, Craig and Gale, Julian (2005) Determination of the structure of y-alumina from interatomic potential and first principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model, Physical Review B 71:224115-1.

Gale, Julian and Artacho, Emilio and Garcia, Alberto and Junquera, Javier and Martin, Richard and Ordejon, Pablo and Sanchez-Portal, Daniel and Soler, Jose (2005) 'Electronic Structure Calculations with Localized Orbitals: The Siesta Method', in Yip, S. (ed), Handbook of Materials Modelling Chapter 2. Springer, Netherlands..

Gale, Julian (2005) 'Interatomic Potential Models for Ionic Materials', in Yip, S. (ed), Handbook of Materials Modeling Chapter 2. Springer, Netherlands..

Cygan, Randall and Wright, Kate and Fisler, Diana and Gale, Julian and Slater, Ben (2002) Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion, Molecular Simulation 28(6&7):475-495.

Gale, Julian and Soler, Joser and Artacho, Emilio and Garcia, Alberto and Junquera, Javiera and Ordejon, Pablo and Sanchez-Portal, Daniel (2002) The SIESTA method for ab initio order-N materials simulation, Journal of Physics: Condensed Matter 14:2745-2779.

Paglia, Gianluca and Rohl, Andrew and Buckley, Craig and Gale, Julian (2001) A computational investigation of the structure of k-alumina using interatomic potentials, Journal of Materials Chemistry 11(12):3310-3316.

Ogden, Mark I. and Rohl, Andrew L. and Gale, Julian D. (2001) An ab initio study of the influence of crystal packing on the host–guest interactions of calix[4]arene crystal structures , Chemical Communications 2001(17):1626-1627.

This list was generated on Sat Oct 11 04:59:20 WST 2008.