Introduction
Post Nominals
BA MA DPhil FAA FRACI FRSC
Employment History
- 2013 - 2018: Professor, Institute National des Sciences & Techniques Nucleaires, Saclay, France
- 2010 - to date: John Curtin Distinguished Professor, Curtin University
- 2007 - to date: Professor of Computational Chemistry, Curtin University
- 2003 - 2007: Premier's Research Fellow, Curtin University
- 2000 - 2003: Reader in Theoretical and Computational Chemistry, Imperial College London
- 1993 - 2000: Royal Society University Research Fellow, Imperial College London
Research Interests
Research in our group concerns the development and application of theoretical or computational methods to problems in chemistry, physics, geochemistry, mineralogy and materials science. Current foci include; polymorphism, crystallisation, mineral-water interfaces, fuel cells, lithium battery materials, solvent extraction, desalination membranes. For more information see the Computational Materials and Minerals group web page. We also develop and distribute the lattice dynamics and force field development code GULP.
Membership
- Fellow, Australian Academy of Science
- Fellow, Royal Australian Chemical Institute
- Fellow, Royal Society of Chemistry
- Hallimond Lecturer, The Mineralogical Society of Great Britain and Ireland, 2008.
- Physical Chemistry Division Medal, RACI, 2013.
- Association of Molecular Modellers of Australasia Medal, 2015.
Supervision
Teaching Summary
Statistical Mechanics (as part of Chemical, Energetics and Kinetics, 2nd year)
Quantum Mechanics (as part of Advanced Materials Chemistry, 3rd year)
Publications
2021
- Hill, A. R., P. Cubillas, J. T. Gebbie-Rayet, M. Trueman, N. de Bruyn, Z. A. Harthi, R. J. S. Pooley, M. P. Attfield, V. A. Blatov, D. M. Proserpio, and 4 more contributors. 2021. "CrystalGrower: a generic computer program for Monte Carlo modelling of crystal growth." Chemical Science 12 (3): 1126-1146.
2020
- Lu, B. Q., T. Willhammar, B. B. Sun, N. Hedin, J. D. Gale, and D. Gebauer. 2020. "Introducing the crystalline phase of dicalcium phosphate monohydrate." Nature Communications 11 (1)
- Raiteri, P., A. Schuitemaker, and J. D. Gale. 2020. "Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics." Journal of Physical Chemistry B 124 (17): 3568-3582.
- García, A., N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. I. Cerdá, F. Corsetti, and 26 more contributors. 2020. "Siesta: Recent developments and applications." The Journal of chemical physics 152 (20)
- Li, C., A. G. Shtukenberg, L. Vogt-Maranto, E. Efrati, P. Raiteri, J. D. Gale, A. L. Rohl, and B. Kahr. 2020. "Why Are Some Crystals Straight?." Journal of Physical Chemistry C 124 (28): 15616-15624.
- Raiteri, P., P. Kraus, and J. Gale. 2020. "Molecular Dynamics Simulations of Liquid-Liquid Interfaces in an Electric Field: the Water-1,2-Dichloroethane Interface."
- Raiteri, P., A. Schuitemaker, and J. Gale. 2020. "Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics."
- Brugman, S. J. T., P. Raiteri, P. Accordini, F. Megens, J. D. Gale, and E. Vlieg. 2020. "Calcite (104) Surface-Electrolyte Structure: A 3D Comparison of Surface X-ray Diffraction and Simulations." Journal of Physical Chemistry C 124 (34): 18564-18575.
- Brugman, S., P. Raiteri, P. Accordini, F. Megens, J. Gale, and E. Vlieg. 2020. "The Calcite (104) Surface - Electrolyte Structure: A 3D Comparison of Surface X-Ray Diffraction and Simulations."
- Raiteri, P., P. Kraus, and J. D. Gale. 2020. "Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface." Journal of Chemical Physics 153 (16)
- Lunkov, S. A., J. D. Gale, and K. R. Barnard. 2020. "A quantum chemical study of LIX63 hydroxyoxime syn/anti isomerisation." Molecular Simulation
2019
- Moir, C., L. Lue, J. D. Gale, P. Raiteri, and M. N. Bannerman. 2019. "Anomalous heat transport in binary hard-sphere gases." Physical Review E 99 (3)
- Jiang, W., D. Athanasiadou, S. Zhang, R. Demichelis, K. B. Koziara, P. Raiteri, V. Nelea, W. Mi, J. A. Ma, J. D. Gale, and 1 more contributors. 2019. "Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture." Nature Communications 10 (1)
- Lu, B. Q., N. A. Garcia, D. M. Chevrier, P. Zhang, P. Raiteri, J. D. Gale, and D. Gebauer. 2019. "Short-Range Structure of Amorphous Calcium Hydrogen Phosphate." Crystal Growth and Design
- Reischl, B., P. Raiteri, J. D. Gale, and A. L. Rohl. 2019. "Atomistic Simulation of Atomic Force Microscopy Imaging of Hydration Layers on Calcite, Dolomite, and Magnesite Surfaces." Journal of Physical Chemistry C 123 (24): 14985-14992.
- Stawski, T. M., A. E. S. Van Driessche, R. Besselink, E. H. Byrne, P. Raiteri, J. D. Gale, and L. G. Benning. 2019. "The Structure of CaSO4 Nanorods: The Precursor of Gypsum." Journal of Physical Chemistry C 123 (37): 23151-23158.
- Garcia, N., R. Innocenti Malini, C. Freeman, R. Demichelis, P. Raiteri, N. Sommerdijk, J. Harding, and J. Gale. 2019. "Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association beyond ion pairing." CRYSTAL GROWTH & DESIGN
- Silvestri, A., E. Ataman, A. Budi, S. L. S. Stipp, J. D. Gale, and P. Raiteri. 2019. "Wetting Properties of the CO2-Water-Calcite System via Molecular Simulations: Shape and Size Effects." Langmuir 35 (50): 16669-16678.
- Zhao, S., X. Lu, L. Wang, J. Gale, and R. Amal. 2019. "Carbon-Based Metal-Free Catalysts for Electrocatalytic Reduction of Nitrogen for Synthesis of Ammonia at Ambient Conditions." Advanced Materials 31 (13)
2018
- Söngen, H., B. Reischl, K. Miyata, R. Bechstein, P. Raiteri, A. L. Rohl, J. D. Gale, T. Fukuma, and A. Kühnle. 2018. "Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy." Physical Review Letters 120 (11)
- Svane, K. L., J. K. Bristow, J. D. Gale, and A. Walsh. 2018. "Vacancy defect configurations in the metal-organic framework UiO-66: Energetics and electronic structure." Journal of Materials Chemistry A 6 (18): 8507-8513.
- Mei, Y., W. Liu, J. Brugger, D. M. Sherman, and J. D. Gale. 2018. "The dissociation mechanism and thermodynamic properties of HCl(aq)in hydrothermal fluids (to 700 °C, 60 kbar) by ab initio molecular dynamics simulations." Geochimica Et Cosmochimica Acta 226: 84-106.
- Demichelis, R., N. A. Garcia, P. Raiteri, R. Innocenti Malini, C. L. Freeman, J. H. Harding, and J. D. Gale. 2018. "Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation." Journal Of Physical Chemistry B 122 (4): 1471-1483.
- Demichelis, R., A. Schuitemaker, N. A. Garcia, K. B. Koziara, M. De La Pierre, P. Raiteri, and J. D. Gale. 2018. "Simulation of Crystallization of Biominerals." Annual Review of Materials Research 48: 327-352.
- Garcia, N. A., P. Raiteri, E. Vlieg, and J. D. Gale. 2018. "Water structure, dynamics and ion adsorption at the aqueous {010} brushite surface." Minerals 8 (8)
- Li, C., A. G. Shtukenberg, D. J. Carter, X. Cui, I. Olson, A. L. Rohl, J. D. Gale, P. Raiteri, and B. Kahr. 2018. "Timoshenko Bending and Eshelby Twisting Predicted in Molecular Nanocrystals." Journal of Physical Chemistry C 122 (43): 25085-25091.
- Gebauer, D., P. Raiteri, J. D. Gale, and H. Cölfen. 2018. "On classical and non-classical views on nucleation." American Journal of Science 318 (9): 969-988.
- De la Pierre, M., A. Schuitemaker, K. Koziara, R. Demichelis, P. Raiteri, J. Gale, and A. Stack. 2018. "Determining the reactivity of steps at the calcite-water interface from computer simulation." In 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Aug 19, 2018, Boston, MA: AMER CHEMICAL SOC.
2017
- Bristow, J. K., K. T. Butler, K. L. Svane, J. D. Gale, and A. Walsh. 2017. "Chemical bonding at the metal-organic framework/metal oxide interface: Simulated epitaxial growth of MOF-5 on rutile TiO2." Journal Of Materials Chemistry A 5 (13): 6226-6232.
- Anderson, M. W., J. T. Gebbie-Rayet, A. R. Hill, N. Farida, M. P. Attfield, P. Cubillas, V. A. Blatov, D. M. Proserpio, D. Akporiaye, B. Arstad, and 1 more contributors. 2017. "Predicting crystal growth via a unified kinetic three-dimensional partition model." Nature 544 (7651): 456-459.
- Wang, Y., H. Arandiyan, H. A. Tahini, J. Scott, X. Tan, H. Dai, J. D. Gale, A. L. Rohl, S. C. Smith, and R. Amal. 2017. "The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts." Nature Communications 8
- Ji, Y., P. M. Kowalski, S. Neumeier, G. Deissmann, P. K. Kulriya, and J. D. Gale. 2017. "Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics." Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms 393: 54-58.
- Lakhlifi, A., P. R. Dahoo, C. Meis, and J. D. Gale. 2017. "Investigating CH4Thermal Activation in Clathrate Nanocages." In 6th International Conference on Mathematical Modelling in Physical Sciences (IC-MSQUARE 2017), Aug 28, 2017, Pafos, Cyprus
- Mohan, M., T. Suzuki, A. K. Nair, S. Pillai, K. G. K. Warrier, U. S. Hareesh, B. N. Nair, and J. D. Gale. 2017. "Surface modification induced enhanced CO2 sorption in cucurbit[6]uril, an organic porous material." Physical Chemistry Chemical Physics 19 (37): 25564-25573.
- Byrne, E. H., P. Raiteri, and J. D. Gale. 2017. "Computational Insight into Calcium-Sulfate Ion Pair Formation." Journal Of Physical Chemistry C 121 (46): 25956-25966.
- Silvestri, A., A. Budi, E. Ataman, M. H. M. Olsson, M. P. Andersson, S. L. S. Stipp, J. D. Gale, and P. Raiteri. 2017. "A Quantum Mechanically Derived Force Field to Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment." Journal Of Physical Chemistry C 121: 24025-24035.
- De La Pierre, M., P. Raiteri, A. G. Stack, and J. D. Gale. 2017. "Uncovering the Atomistic Mechanism for Calcite Step Growth." Angewandte Chemie - International Edition 56 (29): 8464-8467.
- Demichelis, R., P. Raiteri, and J. D. Gale. 2017. "Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate." In New perspectives on mineral nucleation and growth: From solution precursors to solid materials Van Driessche, A. E. S., M. Kellermeier, L. G. Benning, and D. Gebauer., 113-135 Switzerland: Springer International Publishing.
- Nalbach, M., P. Raiteri, S. Klassen, S. Schäfer, J. D. Gale, R. Bechstein, and A. Kühnle. 2017. "Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite-Water Interface." Journal Of Physical Chemistry C 121 (43): 24144-24151.
2016
- De La Pierre, M., P. Raiteri, and J. D. Gale. 2016. "Structure and Dynamics of Water at Step Edges on the Calcite {1014} Surface." Crystal Growth and Design 16 (10): 5907-5914.
- Bristow, J. K., J. M. Skelton, K. L. Svane, A. Walsh, and J. D. Gale. 2016. "A general forcefield for accurate phonon properties of metal-organic frameworks." Physical Chemistry Chemical Physics 18 (42): 29316-29329.
- Bristow, J., K. L. Svane, D. Tiana, J. M. Skelton, and J. D. Gale. 2016. "Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66." The Journal of Physical Chemistry C 120 (17): 9276-9281.
- Kellermeier, M., P. Raiteri, J. K. Berg, A. Kempter, J. D. Gale, and D. Gebauer. 2016. "Entropy Drives Calcium Carbonate Ion Association." ChemPhysChem 17 (21): 3535-3541.
- Cheng, Y., A. Memar, M. Saunders, J. Pan, C. Liu, J. D. Gale, R. Demichelis, P. K. Shen, and S. P. Jiang. 2016. "Dye functionalized carbon nanotubes for photoelectrochemical water splitting-role of inner tubes." Journal of Materials Chemistry A 4 (7): 2473-2483.
- Zhao, W., N. Sharma, F. Jones, P. Raiteri, J. D. Gale, and R. Demichelis. 2016. "Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study." Crystal Growth and Design 16 (10): 5954-5965.
- Dahoo, P. R., R. Puig, A. Lakhlifi, C. Meis, and J. D. Gale. 2016. "Simulating relaxation channels of CO2 in clathrate nanocages." In 5th International Conference on Mathematical Modeling in Physical Sciences, May 23, 2016, Athens, Greece
- Li, Y., P. M. Kowalski, G. Beridze, A. Blanca-Romero, Y. Ji, V. L. Vinograd, J. Gale, and D. Bosbach. 2016. "Atomistic Simulations of Ceramic Materials Relevant for Nuclear Waste Management: Cases of Monazlte and Pyrochlore." In Ceramic for Energy Conversion, Storage, and Distribution Systems Pfeifer, T., J. Matyas, P. Balaya, D. Singh, J. Wei, M. Singh, T. Ohji, and A. Michaelis., 165-175 Hoboken, New Jersey, USA: John Wiley & Sons.
- Reischl, B., P. Raiteri, J. D. Gale, and A. L. Rohl. 2016. "Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?." Physical Review Letters 117
- De La Pierre, M., P. Raiteri, R. Demichelis, and J. Gale. 2016. "Computer simulation of the speciation and growth of calcium carbonate.": AMER CHEMICAL SOC.
2015
- Cheng, Y., C. Xu, L. Jia, J. Gale, L. Zhang, C. Liu, P. Shen, and S. Jiang. 2015. "Pristine carbon nanotubes as non-metal electrocatalysts for oxygenevolution reaction of water splitting." Applied Catalysis B: Environmental 163: 96-104.
- Taylor, C. D., J. D. Gale, H. H. Strehblow, and P. Marcus. 2015. "An Introduction to Corrosion Mechanisms and Models." In Molecular Modeling of Corrosion Processes: Scientific Development and Engineering Applications Taylor, C. D., and P. Marcus., 1-34 USA: John Wiley & Sons, Inc.
- Acero, P., K. A. Hudson-Edwards, and J. D. Gale. 2015. "Influence of pH and temperature on alunite dissolution: Rates, products and insights on mechanisms from atomistic simulation." Chemical Geology 419
- Pigott, J., K. Wright, J. Gale, and W. Panero. 2015. "Calculation of the energetics of water incorporation in majorite garnet." American Mineralogist 100: 1065-1075.
- Raiteri, P., R. Demichelis, and J. Gale. 2015. "Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation." Journal of Physical Chemistry 119 (43): 24447-24458.
- Bilic, A., J. Gale, A. Gibson, N. Wilson, and K. McGregor. 2015. "Prediction of novel alloy phases of Al with Sc or Ta." Scientific Reports 5
- Boorman, G., S. M. Gibson, N. Rajaeifar, J. Pozimski, S. Jolly, S. R. Lawrie, A. P. Letchford, and J. D. Gale. 2015. "Characterising the signal processing system for beam position monitors at the front end test stand."
2014
- Gebauer, D., M. Kellermeier, J. D. Gale, L. Bergstrom, and H. Coelfen. 2014. "Pre-nucleation clusters as solute precursors in crystallisation." Chemical Society Reviews 43 (7): 2348-2371.
- Ottochian, A., G. Dezanneau, C. Gilles, P. Raiteri, C. Knight, and J. D. Gale. 2014. "Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: a reactive molecular dynamics study." Journal of Materials Chemistry A 2: 3127-3133.
- DeVol, R. T., R. A. Metzler, L. Kabalah-Amitai, B. Pokroy, Y. Politi, A. Gal, L. Addadi, S. Weiner, A. Fernandez-Martinez, R. Demichelis, and 13 more contributors. 2014. "Oxygen Spectroscopy and Polarization-Dependent Imaging Contrast (PIC)-Mapping of Calcium Carbonate Minerals and Biominerals." The Journal of Physical Chemistry B 118: 8449-8457.
- De La Pierre, M., R. Demichelis, U. Wehrmeister, D. E. Jacob, P. Raiteri, J. D. Gale, and R. Orlando. 2014. "Probing the Multiple Structures of Vaterite through Combined Computational and Experimental Raman Spectroscopy." The Journal of Physical Chemistry C 118: 27493-27501.
- Demichelis, R., P. Raiteri, and J. D. Gale. 2014. "Structure of hydrated calcium carbonates: A first-principles study." Journal of Crystal Growth 401: 33-37.
- Carlson, W. D., J. D. Gale, and K. Wright. 2014. "Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation." American Mineralogist 99 (5-6): 1022-1034.
- Heberling, F., V. L. Vinograd, R. Polly, J. D. Gale, S. Heck, J. Rothe, D. Bosbach, H. Geckeis, and B. Winkler. 2014. "A thermodynamic adsorption/entrapment model for selenium(IV) coprecipitation with calcite." Geochimica et Cosmochimica Acta 134: 16-38.
- Zeitler, T. R., J. A. Greathouse, J. D. Gale, and R. T. Cygan. 2014. "Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces." The Journal of Physical Chemistry C 118: 7946-7953.
- Sailaja, G. S., B. N. Nair, J. D. Gale, and T. Yamaguchi. 2014. "Amino acid inspired microscale organization of metallic nanocrystals." Journal of Materials Chemistry A 2014 (2): 100-106.
2013
- Zhang, F., J. D. Gale, B. P. Uberuaga, C. R. Stanek, and N. A. Marks. 2013. "Importance of dispersion in density functional calculations of cesium chloride and its related halides." Physical Review B 88 (5)
- Wallace, A. F., L. O. Hedges, A. Fernandez-Martinez, P. Raiteri, J. D. Gale, G. A. Waychunas, S. Whitelam, J. F. Banfield, and J. J. De Yoreo. 2013. "Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions." Science 341 (6148): 885-889.
- Song, Q., B. Wang, K. Deng, X. Feng, M. Wagner, J. D. Gale, K. Muellen, and L. Zhi. 2013. "Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene units." Journal of Materials Chemistry C 1 (1): 38-41.
- Fenter, P., S. Kerisit, P. Raiteri, and J. D. Gale. 2013. "Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data." Journal of Physical Chemistry C 117 (10): 5028-5042.
- Wang, H., H. A. G. Stern, D. Chakraborty, H. Bai, V. DiFilippo, J. S. Goela, M. A. Pickering, and J. D. Gale. 2013. "Computational Study of Surface Deposition and Gas Phase Powder Formation during Spinel Chemical Vapor Deposition Processes." Industrial & Engineering Chemistry Research 52 (44): 15270-15280.
- Raiteri, P., R. Demichelis, and J. Gale. 2013. "Development of Accurate Force Fields for the Simulation of Biomineralisation." Methods in Enzymology 532: 3-23.
- Demichelis, R., P. Raiteri, J. D. Gale, and R. Dovesi. 2013. "Examining the Accuracy of Density Functional Theory for Predicting the Thermodynamics of Water Incorporation into Minerals: The Hydrates of Calcium Carbonate." The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces 117 (34): 17814-17823.
- Carter, D. J., O. Warschkow, J. D. Gale, G. Scappucci, W. M. Klesse, G. Capellini, A. L. Rohl, M. Y. Simmons, D. R. McKenzie, and N. A. Marks. 2013. "Electronic structure of phosphorus and arsenic d-doped germanium." Physical Review B 88 (11)
- Ridgway, H. F., J. D. Gale, Z. E. Hughes, M. B. Stewart, J. D. Orbell, and S. R. Gray. 2013. "Molecular Scale Modeling of Membrane Water Treatment Processes." In Functional Nanostructured Materials and Membranes for Water Treatment, 249-299 Germany: Wiley-VCH Verlag GmbH & Co. KGaA.
- Demichelis, R., P. Raiteri, J. D. Gale, and R. Dovesi. 2013. "The Multiple Structures of Vaterite." Crystal Growth and Design 13 (6): 2247-2251.
- Roach, D. L., D. K. Ross, J. D. Gale, and J. W. Taylor. 2013. "The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium." Journal of Applied Crystallography 46 (6): 1755-1770.
- Plimpton, S. J., and J. D. Gale. 2013. "Developing community codes for materials modeling." Current Opinion in Solid State and Materials Science 17 (6): 271-276.
2012
- Cartwright, J. H. E., A. G. Checa, J. D. Gale, D. Gebauer, and C. I. Sainz-Diaz. 2012. "Calcium Carbonate Polyamorphism and Its Role in Biomineralization: How Many Amorphous Calcium Carbonates Are There?." Angewandte Chemie-International Edition 51: 11960-11970.
- Raiteri, P., R. Demichelis, J. D. Gale, M. Kellermeier, D. Gebauer, D. Quigley, L. B. Wright, and T. R. Walsh. 2012. "Exploring the influence of organic species on pre- and post-nucleation calcium carbonate." Faraday Discussions 159: 61-85.
- Hughes, Z. E., C. J. Shearer, J. Shapter, and J. D. Gale. 2012. "Simulation of Water Transport Through Functionalized Single-Walled Carbon Nanotubes (SWCNTs)." Journal of Physical Chemistry C 116 (47): 24943-24953.
- Arbeck, D., E. Haussuehl, V. L. Vinograd, B. Winkler, N. Paulsen, S. Haussuehl, V. Milman, and J. D. Gale. 2012. "Elastic stiffness coefficients of thenardite and their pressure and temperature dependence." Zeitschrift fuer Kristallographie - New Crystal Structures 227: 503-513.
- Stack, A. G., P. Raiteri, and J. D. Gale. 2012. "Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories." Journal of the American Chemical Society 134: 11-14.
- Demichelis, R., P. Raiteri, J. D. Gale, and R. Dovesi. 2012. "A new structural model for disorder in vaterite from first-principles calculations." CrystEngComm 14: 44-47.
- Hughes, Z. E., and J. D. Gale. 2012. "Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane." Journal of Materials Chemistry 22: 175-184.
- Spagnoli, D., and J. D. Gale. 2012. "Atomistic theory and simulation of the morphology and structure of ionic nanoparticles." Nanoscale RSC 4: 1051-1067.
2011
- Demichelis, R., P. Raiteri, J. D. Gale, D. Quigley, and D. Gebauer. 2011. "Stable prenucleation mineral clusters are liquid-like ionic polymers." Nature Communications 2 (1)
- Gale, J. D. 2011. "SIESTA: A linear-scaling method for density functional calculations." In Computational Methods for Large Systems - Electronic Structure Approaches for Biotechnology and Nanotechnology, 45-75 Hoboken, New Jersey: Wiley & Sons Inc.
- Gale, J. D., P. Raiteri, and A. C. T. van Duin. 2011. "A reactive force field for aqueous-calcium carbonate systems." Physical Chemistry Chemical Physics 13: 16666-16679.
- Raiteri, P., J. D. Gale, and G. Bussi. 2011. "Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach." Journal of Physics: Condensed Matter 23 (33)
- Werrett, M. V., D. Chartrand, J. D. Gale, G. S. Hanan, J. G. MacLellan, M. Massi, S. Muzzioli, P. Raiteri, B. W. Skelton, M. Silberstein, and 1 more contributors. 2011. "Synthesis, Structural, and Photophysical Investigation of Diimine Triscarbonyl Re(I) Tetrazolato Complexes." Inorganic Chemistry 50: 1229-1241.
- Hughes, Z. E., L. A. Carrington, P. Raiteri, and J. D. Gale. 2011. "A Computational Investigation into the Suitability of Purely Siliceous Zeolites as Reverse Osmosis Membranes." Journal of Physical Chemistry C 115: 4063-4075.
- Bilic, A., J. D. Gale, and S. Sanvito. 2011. "From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport." Physical Review B 84: 205436-205436.
2010
- Raiteri, P., and J. D. Gale. 2010. "Water Is the Key to Nonclassical Nucleation of Amorphous Calcium Carbonate." Journal of the American Chemical Society 132: 17623-17634.
- Walker, A. M., B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Cora, C. M. Zicovich-Wilson, G. Roman-Perez, J. M. Soler, and J. D. Gale. 2010. "Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(AI)." Angewandte Chemie-International Edition 49: 7501-7503.
- Zhang, F., A. M. Walker, K. Wright, and J. D. Gale. 2010. "Defects and dislocations in MgO: atomic scale models of impurity segregation and fast pipe diffusion." Journal of Materials Chemistry 20: 10445-10451.
- Bilic, A., Z. Crljen, B. Gumhalter, J. D. Gale, I. Rungger, and S. Sanvito. 2010. "Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence." Physical Review B 81
- Spagnoli, D., K. Refson, K. Wright, and J. D. Gale. 2010. "Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite." Physical Review B 81
- Raiteri, P., J. D. Gale, D. Quigley, and P. M. Rodger. 2010. "Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite-Water Interface." Journal of Physical Chemistry C 114: 5997-6010.
- Zhang, F., K. Wright, J. D. Gale, and A. M. Walker. 2010. "Large scale atomistic simulation with electrostatics: The case of cation impurity segregation along an edge dislocation line." Proceedings - 6th IEEE International Conference on e-Science Workshops, e-ScienceW 2010: 44-48.
- Devanathan, R., W. J. Weber, and J. D. Gale. 2010. "Radiation tolerance of ceramics—insights from atomistic simulation of damage accumulation in pyrochlores." Energy and Environmental Science 3: 1551-1559.
- Vinograd, V. L., O. G. Safonov, D. J. Wilson, L. L. Perchuk, L. Bindi, J. D. Gale, and B. Winkler. 2010. "Atomistic Model of Diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) Solid Solution." Petrology 18 (4): 447-459.
- Devine, B., I. Jang, T. Kemper, D. Lee, J. D. Gale, N. Iordanova, and S. B. Sinnott. 2010. "Multilevel Computational Analysis of Fluorocarbon Polyatomic Deposition on Diamond." Journal of Physical Chemistry 114: 12535-12544.
- Hughes, Z. E., and J. D. Gale. 2010. "A computational investigation of the properties of a reverse osmosis membrane." Journal of Materials Chemistry 20: 7788-7799.
- Wright, K., and J. D. Gale. 2010. "A first principles study of the distribution of iron in sphalerite." Geochimica et Cosmochimica Acta 74: 3514-3520.
- Wallace, A. F., P. Raiteri, J. D. Gale, J. J. Deyoreo, and J. F. Banfield. 2010. "Atomistic simulation of metal-carbonate cluster formation." In Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Jun 13, 2010, Knoxville, TN: PERGAMON-ELSEVIER SCIENCE LTD.
- Raiteri, P., J. D. Gale, D. Quigley, and P. M. Rodger. 2010. "Towards accurate modeling of the growth and nucleation of carbonates." In Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Jun 13, 2010, Knoxville, TN: PERGAMON-ELSEVIER SCIENCE LTD.
- Gale, J. D., and K. Wright. 2010. "Lattice dynamics from force-fields as a technique for mineral physics." Reviews in Mineralogy & Geochemistry 71: 391-411.
- Gale, J. D., K. Wright, and K. A. Hudson-Edwards. 2010. "A first principles determination of the orientation of H3O+ in hydronium." American Mineralogist 95: 1109-1112.
- Gale, J. D., and M. Wilson. 2010. "Editorial: Themed issue: Modelling of materials." Journal of Materials Chemistry 20 (46): 10299-10300.
- Wright, K., J. D. Gale, and K. Hudson-Edwards. 2010. "The structure of hydronium alunite: A first principles study." In Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Jun 13, 2010, Knoxville, TN: PERGAMON-ELSEVIER SCIENCE LTD.
- Spagnoli, D., K. Wright, and J. D. Gale. 2010. "A first principles study of the structure and stability of iron-sulfides and their surfaces." In Conference on Goldschmidt 2010 - Earth, Energy, and the Environment, Jun 13, 2010, Knoxville, TN: PERGAMON-ELSEVIER SCIENCE LTD.
2009
- Budi, A., D. J. Henry, J. D. Gale, and I. Yarovsky. 2009. "Comparison of embedded atom method potentials for small aluminium cluster simulations." Journal of Physics: Condensed Matter 21: 1-12.
- Devanathan, R., S. Thevuthasan, and J. D. Gale. 2009. "Defect interactions and ionic transport in scandia stabilized zirconia." Physical Chemistry Chemical Physics 11: 5506-5511.
- Panduwinata, D., and J. D. Gale. 2009. "A first principles investigation of lithium intercalation in TiO2-B." Journal of Materials Chemistry 19: 3931-3940.
- Maslen, E., K. Grice, J. D. Gale, C. Hallmann, and B. Horsfield. 2009. "Crocetane: A potential marker of photic zone euxinia in thermally mature sediments and crude oils of Devonian age." Organic Geochemistry 40: 1-11.
- Bilic, A., and J. D. Gale. 2009. "Ground state structure of BaZrO3: A comparative first-principles study." Physical Review B 79
- Raiteri, P., and J. D. Gale. 2009. "Understanding the fundamental mechanisms of CaCO3 growth in water." ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 237
- Raiteri, P., D. Spagnoli, and J. D. Gale. 2009. "Understanding the fundamental mechanisms of CaCO3 in water." In 19th Annual VM Goldschmidt Conference, Jun 21, 2009, Davos, SWITZERLAND: PERGAMON-ELSEVIER SCIENCE LTD.
- Ford, M., S. Russo, and J. Gale. 2009. "Preface: Proceedings of the international conference on nanoscience and nanotechnology (Melbourne, 25-29 February 2008)." Journal of Physics Condensed Matter 21 (14)
2008
- Artacho, E., E. Anglada, O. Dieguez, J. D. Gale, A. Garcia, J. Junquera, R. M. Martin, P. Ordejon, J. M. Pruneda, D. Sanchez-Portal, and 1 more contributors. 2008. "The SIESTA method; developments and applicability." Journal of Physics: Condensed Matter 20: 1-6.
- Jones, F., S. Piana, and J. D. Gale. 2008. "Understanding the Kinetics of Barium Sulfate Precipitation from Water and Water-Methanol Solutions." Crystal Growth and Design 8 (3): 817-822.
- Bilic, A., and J. D. Gale. 2008. "Chemisorption of Molecular Hydrogen on Carbon Nanotubes: A Route to Effective Hydrogen Storage." Journal of Physical Chemistry C 112 (32): 12568-12575.
- Bilic, A., and J. D. Gale. 2008. "Simulation of proton diffusion in In-doped CaZrO3." Solid State Ionics 179: 871-874.
- Vinograd, V. L., D. Bosbach, B. Winkler, and J. D. Gale. 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: 3509-3518.
- Lowitzer, S., D. J. Wilson, B. Winkler, V. Milman, and J. D. Gale. 2008. "Defect properties of albite - A combined empirical potential and density functional theory study." Physical and Chemistry of Minerals 35: 129-135.
- Winkler, B., J. D. Gale, K. Refson, D. J. Wilson, and V. Milman. 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.
- Jalkanen, K. J., J. D. Gale, P. R. Lassen, L. Hemmingsen, A. Rodarte, I. M. Degtyarenko, R. M. Nieminen, S. B. Christensen, M. Knapp-Mohammady, and S. Suhai. 2008. "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.
- Carter, D. J., J. D. Gale, B. Delley, and C. Stampfl. 2008. "Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles." Physical Review B 77
- Piana, S., F. Jones, Z. Taylor, P. Raiteri, and J. D. Gale. 2008. "Exploring the role of ions and amino acids in directing the growth of minerals from solutions." Mineralogical Magazine 72: 279-282.
- Cankurtaran, B. O., J. D. Gale, and M. J. Ford. 2008. "First principles calculations using density matrix divide-and-conquer within the SIESTA methodology." Journal of Physics: Condensed Matter 20 (294208): 1-12.
- Jalkanen, K. J., J. D. Gale, G. J. Jalkanen, D. F. McIntosh, A. A. El-Azhary, and G. M. Jensen. 2008. "Trans-1,2-Dicyano-cyclopropane and Other Cyano-cyclopropane Derivatives." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 119: 211-229.
- Hudson-Edwards, K. A., K. Wright, and J. D. Gale. 2008. "Mechanisms of Cd, Cu and Zn uptake in jarosite surfaces: A computer simulation study." In 18th Annual V M Goldschmidt Conference, Vancouver, CANADA: PERGAMON-ELSEVIER SCIENCE LTD.
2007
- Piana, S., F. Jones, and J. D. Gale. 2007. "Aspartic acid as a crystal growth catalyst." CrystEngComm 9: 1187-1191.
- Blanchard, M., K. Wright, J. D. Gale, and C. R. A. Catlow. 2007. "Adsorption of As(OH)3 on the (001) Surface of FeS2 Pyrite: A Quantum-mechanical DFT Study." Journal of Physical Chemistry C 111: 11390-11396.
- Vinograd, V. L., L. L. Perchuk, T. V. Gerya, A. Putnis, B. Winkler, and J. D. Gale. 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.
- Vinograd, V. L., E. A. Juarez-Arellano, A. Lieb, K. Knorr, W. Schnick, J. D. Gale, and B. Winkler. 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.
- Lau, T. T., C. J. Foerst, X. Lin, J. D. Gale, S. Yip, and K. J. Van Vliet. 2007. "Many-Body Potential for Point Defect Clusters in Fe-C Alloys." Physical Review Letters 98: 1-4.
- Berry, A. J., A. M. Walker, J. Hermann, H. S. C. O'Neill, G. J. Foran, and J. D. Gale. 2007. "Titanium substitution mechanisms in forsterite." Chemical Geology 242: 176-186.
- Bilic, A., and J. D. Gale. 2007. "Proton Mobility in the In-Doped CaZrO3 Perovskite Oxide." Chemistry of Materials 19: 2842-2851.
- Vinograd, V. L., B. P. Burton, J. D. Gale, N. L. Allan, and B. Winkler. 2007. "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, J. D., and A. L. Rohl. 2007. "An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method." Molecular Simulation 33 (15): 1237-1246.
- Roach, D. L., J. D. Gale, and D. K. Ross. 2007. "Scatter: A New Inelastic Neutron Scattering Simulation Subroutine for GULP." Neutron News 18 (3): 21-23.
- Zhao, M., Z. H. Zhu, J. D. Gale, Y. Xia, and G. Q. Lu. 2007. "First-Principles Design of Well-Ordered Silica Nanotubes from Silica Monolayers and Nanorings." Journal of Physical Chemistry C 111: 9652-9657.
- Vinograd, V. L., J. D. Gale, and B. Winkler. 2007. "Thermodynamics of mixing in diopside-jadeite, CaMgSi2O6-NaAlSi2O6, solid solution from static lattice energy calculations." Physical and Chemistry of Minerals 34: 713-725.
- Zhao, M., Z. H. Zhu, J. D. Gale, Y. Xia, and G. Q. Lu. 2007. "First-principles design of well-ordered silica nanotubes from silica monolayers and nanorings." Journal of Physical Chemistry C 111 (27): 9652-9657.
- Piana, S., F. Jones, and J. D. Gale. 2007. "The role of solvent in the kinetics of barite nucleation." In 17th Annual V M Goldschmidt Conference, Cologne, GERMANY: PERGAMON-ELSEVIER SCIENCE LTD.
- Guzman, J., D. Jones, J. D. Cassidy, A. D. Furlan, P. Loisel, and J. W. Frank. 2007. "Key factors in back disability prevention: What influences the choice of priorities?." Spine 32 (9)
2006
- Piana, S., F. Jones, and J. D. Gale. 2006. "Assisted Desolvation as a Key Kinetic Step for Crystal Growth." Journal of the American Chemical Society 128: 13568-13574.
- Gale, J. D. 2006. "A periodic density functional study of the location of titanium within TS-1." Solid State Sciences 8: 234-240.
- Ford, M. J., R. C. Hoft, J. D. Gale, and A. M. McDonagh. 2006. "A new class of self-assembled monolayers on gold using an alkynyl group as a linker."
- Skomurski, F. N., R. C. Ewing, A. L. Rohl, J. D. Gale, and U. Becker. 2006. "Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)." American Mineralogist 91: 1761-1772.
- Vinograd, V. L., B. Winkler, D. J. Wilson, A. Putnis, and J. D. Gale. 2006. "Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and implications for the thermodynamic stability of pyrope-majorite solid solution." Physical and Chemistry of Minerals 33: 533-544.
- Devanathan, R., W. J. Weber, S. C. Singhal, and J. D. Gale. 2006. "Computer simulation of defects and oxygen transport in yttria-stabilized zirconia." Solid State Ionics 177: 1251-1258.
- Vinograd, V. L., B. Winkler, A. Putnis, J. D. Gale, and M. H. F. Sluiter. 2006. "Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions." Chemical Geology 225: 304-313.
- Vinograd, V. L., B. Winkler, A. Putnis, H. Kroll, V. Milman, J. D. Gale, and O. B. Fabrichnaya. 2006. "Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations." Molecular Simulation 32: 85-99.
- Piana, S., and J. D. Gale. 2006. "Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution." Journal of Crystal Growth 294: 46-52.
- Ford, M. J., R. C. Hoft, and J. D. Gale. 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.
- Carter, D. J., A. L. Rohl, and J. D. Gale. 2006. "Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)." Journal of Chemical Theory and Computation 2: 797-800.
- Hoft, R. C., J. D. Gale, and M. J. Ford. 2006. "Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption." Molecular Simulation 32 (8): 595-600.
- Lowe, J. L., A. L. Rohl, J. D. Gale, P. G. Smith, and G. M. Parkinson. 2006. "Incorperation of impurity anions into DSP: insights into structure and stability from computer modelling." Molecular Simulation 32 (1): 35-44.
- Austen, K. F., K. Wright, B. Slater, and J. D. Gale. 2006. "Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite."
- Rohl, A. L., and J. D. Gale. 2006. "An efficient technique for calculating solvation effects on surface structures and energetics." In 16th Annual V M Goldschmidt Conference, Melbourne, AUSTRALIA: PERGAMON-ELSEVIER SCIENCE LTD.
- Jalkanen, K. J., and J. D. Gale. 2006. "Vibrational circular dichroism and Raman optical activity of biomolecules: What information can we extract.": AMER CHEMICAL SOC.
- Ford, M. J., R. C. Hoft, J. D. Gale, and A. M. McDonagh. 2006. "A new class of self-assembled monolayers on gold using an alkynyl group as a linker." In International Conference on Nanoscience and Nanotechnology, Jul 3, 2006, Brisbane, AUSTRALIA: IEEE.
2005
- Piana, S., M. Reyhani, and J. D. Gale. 2005. "Simulating micrometre-scale crystal growth from solution." Nature 438: 70-73.
- Austen, K. F., K. Wright, B. Slater, and J. D. Gale. 2005. "The interaction of dolomite surfaces with metal impurities: a computer simulation study." Physical Chemistry Chemical Physics 7: 4150-4156.
- Blanchard, M., K. Wright, and J. D. Gale. 2005. "A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels." Physics and Chemistry of Minerals 32: 585-593.
- Paglia, G., A. L. Rohl, C. E. Buckley, and J. D. Gale. 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
- Blanchard, M., K. Wright, and J. D. Gale. 2005. "Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model." Physics and Chemistry of Minerals 32: 332-338.
- Walker, A. M., J. D. Gale, B. Slater, and K. Wright. 2005. "Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology." Physical Chemistry Chemical Physics 7: 3227-3234.
- Walker, A. M., J. D. Gale, B. Slater, and K. Wright. 2005. "Atomic scale modelling of the cores of dislocations in complex materials part 2: applications." Physical Chemistry Chemical Physics 7: 3235-3242.
- Senyshyn, A., H. Ehrenberg, L. Vasylechko, J. D. Gale, and U. Bismayer. 2005. "Computational study of LnGaO3 (Ln=La+Gd) perovskites." Journal of Physics: Condensed Matter 17: 6217-6234.
- Hobbs, C., L. Kantorovich, and J. D. Gale. 2005. "An ab initio study of C60 adsorption on the Si(001) surface." Surface Science 591: 45-55.
- Chantrenne, P., J. L. Barrat, X. Blase, and J. D. Gale. 2005. "An analytical model for the thermal conductivity of silicon nanostructures." Journal of Applied Physics 97
- Chiu, M. E., B. Slater, and J. D. Gale. 2005. "Simulating the Dissolution and Growth of Zeolite Beta C." Angewandte Chemie-International Edition 44: 1213-1217.
- Hantsch, U., B. Winkler, C. J. Pickard, J. D. Gale, M. C. Warren, V. Milman, and F. Mauri. 2005. "Theoretical investigation of moganite." European Journal of Mineralogy 17 (1): 21-30.
- Sastre, G., and J. D. Gale. 2005. "Derivation of an Interatomic Potential for Fluoride-Containing Microporous Silicates and Germanates." Chemistry of Materials 17: 730-740.
- Piana, S., and J. D. Gale. 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: 1975-1982.
- Zhang, F. W., Q. R. Zhang, T. Y. Liu, Y. Y. Sun, K. Tao, and J. Gale. 2005. "Computer simulation of intrinsic defects in MgAl2O4." Journal of University of Shanghai for Science and Technology 27 (2): 104-106.
- Gale, J. D. 2005. "GULP: Capabilities and prospects." Zeitschrift Fur Kristallographie 220: 552-554.
- Coombes, D. S., C. R. A. Catlow, J. D. Gale, A. L. Rohl, and S. L. Price. 2005. "Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction." Crystal Growth and Design 5 (3): 879-885.
- Artacho, E., J. Gale, A. Garcia, J. Junquera, R. Martin, P. Ordejón, D. Sanchez-portal, and J. Soler. 2005. "Electronic Structure Calculations with Localized Orbitals: The Siesta Method." In Handbook of Materials Modelling Netherlands: Springer.
- Gale, J. 2005. "Interatomic Potential Models for Ionic Materials." In Handbook of Materials Modeling Netherlands: Springer.
- Gale, J. D., and S. Piana. 2005. "Watching crystals grow: Determining microscopic behavior from nanoscale simulation." In 230th National Meeting of the American-Chemical-Society, Aug 28, 2005, Washington, DC: AMER CHEMICAL SOC.
- Chan, J. A., B. Montanari, J. D. Gale, S. M. Bennington, J. W. Taylor, and N. M. Harrison. 2005. "Erratum: Magnetic properties of polymerized C 60: The influence of defects and hydrogen (Physical Review B Condensed Matter and Materials Physics (2004) 70 (041403(R))." Physical Review B - Condensed Matter and Materials Physics 71 (4)
2004
- Chan, J. A., B. Montanari, J. D. Gale, S. M. Bennington, J. W. Taylor, and N. M. Harrison. 2004. "Magnetic properties of polymerized C60: The influence of defects and hydrogen." Physical Review B 70
- Foster, A. S., A. Y. Gal, J. D. Gale, Y. J. Lee, R. M. Nieminen, and A. L. Shluger. 2004. "Interaction of Silicon Dangling Bonds with Insulating Surfaces." Physical Review Letters 92 (3)
- Wright, K., and J. D. Gale. 2004. "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
- Vinograd, V. L., M. H. F. Sluiter, B. Winkler, A. Putnis, U. Halenius, J. D. Gale, and U. Becker. 2004. "Thermodynamics of mixing and ordering in pyrope - grossular solid solution." Mineralogical Magazine 68 (1): 101-121.
- Woodley, S. M., P. D. Battle, J. D. Gale, and C. R. A. Catlow. 2004. "Prediction of inorganic crystal framework structures." Physical Chemistry Chemical Physics 6: 1815-1822.
- Slater, B., J. D. Gale, C. R. A. Catlow, T. Ohsuna, and O. Terasaki. 2004. "Surface structure determination of zeolites."
- Sastre, G., and J. D. Gale. 2004. "Topological and geometrical characterization of zeotypes with a free software code called zeotsites: The case study of Germanium location in octadecasil."
- Woodley, S. M., C. R. A. Catlow, P. D. Battle, and J. D. Gale. 2004. "The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach." Chemical Communications 2004: 22-23.
- Ripalda, J. M., J. D. Gale, and T. S. Jones. 2004. "Hydrogen-bridge bonding on semiconductor surfaces: Density-functional calculations." Physical Review B 70
- Vinograd, V. L., B. Winkler, A. Putnis, U. Halenius, and J. D. Gale. 2004. "Self-consistent interatomic potentials for oxides: A key to solid solution modelling." In 14th Annual V M Goldschmidt Conference, Jun 5, 2004, Univ Copenhagen, Copenhagen, DENMARK: PERGAMON-ELSEVIER SCIENCE LTD.
- Walker, A. M., B. Slater, J. D. Gale, and K. Wright. 2004. "Predicting the structure of screw dislocations in nanoporous materials." Nature Materials 2004: 1-6.
- Tuble, S. C., J. Anwar, and J. D. Gale. 2004. "An Approach to Developing a Force Field for Molecular Simulation of Martensitic Phase Transitions between Phases with Subtle Differences in Energy and Structure." Journal of the American Chemical Society 126: 396-405.
- Craig, M. S., M. C. Warren, M. T. Dove, J. D. Gale, D. Sanchez-Portal, P. Ordejon, J. M. Soler, and E. Artacho. 2004. "Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling." Physics and Chemistry of Minerals 31: 12-21.
- Gale, J. D. 2004. "Planewave pseudopotential modelling studies of zeolites." In Computer Modelling of Microporous Materials, 129-164 London, UK: Elsevier Science.
- Blanchard, M., K. Wright, and J. D. Gale. 2004. "Computer modelling of hydrogen defects in spinels." In 14th Annual V M Goldschmidt Conference, Jun 5, 2004, Univ Copenhagen, Copenhagen, DENMARK: PERGAMON-ELSEVIER SCIENCE LTD.
- Tuble, S. C., J. Anwar, and J. D. Gale. 2004. "An Approach to Developing a Force Field for Molecular Simulation of Martensitic Phase Transitions between Phases with Subtle Differences in Energy and Structure." Journal of the American Chemical Society 126 (1): 396-405.
2003
- Gale, J. D., and A. L. Rohl. 2003. "The General Utility Lattice Program (GULP)." Molecular Simulation 29(5): 291-341.
- Woodley, S. M., P. D. Battle, J. D. Gale, and C. R. A. Catlow. 2003. "Computer-simulation study of the orthorhombic-hexagonal phase change in lanthanide manganates (LnMnO3)." Chemistry of Materials 15: 1669-1675.
- Foster, A. S., A. Y. Gal, J. M. Airaksinen, O. H. Pakarinen, Y. J. Lee, J. D. Gale, A. L. Shluger, and R. M. Nieminen. 2003. "Towards chemical identification in atomic-resolution noncontact AFM imaging with silicon tips." Physical Review B 68
- Rohl, A. L., K. Wright, and J. D. Gale. 2003. "Evidence from surface phonons for the (2x1) reconstruction of the (1014) surface of calcite from computer simulation." American Mineralologist 88: 921-925.
- Foster, A. S., O. H. Pakarinen, J. M. Airaksinen, J. D. Gale, and R. M. Nieminen. 2003. "Simulating atomic force microscopy imaging of the ideal and defected TiO2 (110) surfaces." Physical Review B 68
- Woodley, S. M., J. D. Gale, P. D. Battle, and C. R. A. Catlow. 2003. "Oxygen ion migration in orthorhombic LaMnO3-d." Journal of Chemical Physics 119 (18): 9737-9744.
- Islam, M. S., R. A. Davies, and J. D. Gale. 2003. "Structural and electronic properties of layered LiNi0.5Mn0.5O2 Lithium Battery Material." Chemistry of Materials 15: 4280-4286.
- Archer, T. D., S. E. A. Birse, M. T. Dove, S. A. T. Redfern, J. D. Gale, and R. T. Cygan. 2003. "An interatomic potential model for carbonates allowing polarization effects." Physical and Chemistry of Minerals 30: 416-424.
- Sastre, G., and J. D. Gale. 2003. "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." Chemistry of Materials 15 (9): 1788-1796.
- Sastre, G., and J. D. Gale. 2003. "A software tool for topological and geometrical characterization of three-dimensional frameworks." Computational Materials Science 28: 77-84.
- Ripalda, J. M., A. Khatiri, T. J. Krzyzewski, J. D. Gale, and T. S. Jones. 2003. "First-principles study of interaction of hydrogen with GaAs(001)." Physical Review B 68
- Gastreich, M., J. D. Gale, and C. M. Marian. 2003. "Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities." Physical Review B 68
- Muscat, J., and J. D. Gale. 2003. "First principles studies of the surface of galena PbS." Geochemica Et Cosmochimica Acta 67 (5): 799-805.
- Carter, D. J., A. L. Rohl, J. D. Gale, A. M. Fogg, R. W. Gurney, and B. Kahr. 2003. "Adsorption energies of potassium sulfate dye inclusion crystals." Journal of Molecular Structure 647: 65-73.
- Rohl, A. L., K. Wright, and J. D. Gale. 2003. "Realistic modeling of complex surface processes."
2002
- Soler, J. M., E. Artacho, J. D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal. 2002. "The SIESTA method for ab initio order-N materials simulation." Journal of Physics: Condensed Matter 14 (11): 2745-2779.
- Girard, S., J. D. Gale, C. Mellot-Draznieks, and G. Ferey. 2002. "Framework Stability of Nanoporous Inorganic Structures upon Template Extraction and Calcination: A Theoretical Study of Gallophosphate Polymorphs." Journal of the American Chemical Society 124 (6): 1040-1051.
- Cygan, R. T., K. Wright, D. K. Fisler, J. D. Gale, and B. Slater. 2002. "Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion." Molecular Simulation 28: 475-495.
- Jensen, P., J. Gale, and X. Blase. 2002. "Catalysis of nanotube plasticity under tensile strain." Physical Review B 66
- Grey, T. J., D. Nicholson, J. D. Gale, and B. K. Peterson. 2002. "A simulation study of the adsorption of nitrogen in Ca-chabazite." Applied Surface Science 196: 105-114.
- Grewal, P., P. A. Wright, M. Edgar, J. D. Gale, and P. A. Cox. 2002. "Modelling the structure and properties of aluminophosphonates."
- Sanchez-Portal, D., J. D. Gale, A. Garcia, and R. M. Martin. 2002. "Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface." Physical Review B 65
- Paglia, G., C. Buckley, A. Rohl, A. Van Riessen, and J. Gale. 2002. "Theoretical and Experimental Structure Determination of Gamma-alumina." In Austceram 2002, Oct 1, 2002, Perth, WA: Australasian Ceramic Society.
- Swamy, V., J. Muscat, J. D. Gale, and N. M. Harrison. 2002. "Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results." Surface Science 504: 115-124.
- Coombes, D. S., C. R. A. Catlow, J. D. Gale, M. J. Hardy, and M. R. Saunders. 2002. "Theoretical and Experimental Investigations on the Morphology of Pharmaceutical Crystals." Journal of Pharmaceutical Sciences 91 (7): 1652-1658.
- Woodley, S. M., C. R. A. Catlow, P. D. Battle, and J. D. Gale. 2002. "THE PREDICTION OF CLOSE PACKED AND POROUS INORGANIC CRYSTAL STRUCTURES.": INT UNION CRYSTALLOGRAPHY.
- Stich, I., M. Hytha, J. D. Gale, K. Terakura, and M. C. Payne. 2002. "Ab inito modeling of free energy profiles in thermally activated processes." In NATO Advanced Research Workshop on Atomistic Aspects of Epitaxial Growth, Jun 25, 2001, DASSIA, GREECE: SPRINGER.
2001
- Swamy, V., J. D. Gale, and L. S. Dubrovinsky. 2001. "Atomistic simulation of the crystal structures and bulk moduli of TiO2 polymorphs." Journal of Physics and Chemistry of Solids 62: 887-895.
- Islam, M. S., R. A. Davies, and J. D. Gales. 2001. "Proton Migration and Defect Interactions in the CaZrO3 Orthorhombic Perovskite: A Quantum Mechanical Study." Chemistry of Materials 13: 2049-2055.
- Sastre, G., and J. D. Gale. 2001. "ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes." Microporous and Mesoporous Materials 43: 27-40.
- Paglia, G., A. L. Rohl, C. E. Buckley, and J. D. Gale. 2001. "A computational investigation of the structure of k-alumina using interatomic potentials." Journal of Materials Chemistry 11: 3310-3316.
- Chartier, A., C. Meis, and J. D. Gale. 2001. "Computational study of Cs immobilization in the apatites Ca10(PO4)6F2, Ca4La6(SiO4)6F2 and Ca2La8(SiO4)6O2." Physical Review B 64
- Woodley, S. M., P. D. Battle, C. R. A. Catlow, and J. D. Gale. 2001. "Development of a new interatomic potential for the modeling of ligand field effects." Journal of Physical Chemistry B 105: 6824-6830.
- Islam, M. S., R. A. Davies, and J. D. Gale. 2001. "Hop, skip or jump? Proton transport in the CaZrO3 perovskie oxide." Chemical Communications 2001 (7): 661-662.
- Braithwaite, J. S., C. Richard, A. Catlow, J. H. Harding, and J. D. Gale. 2001. "A theoretical study of lithium intercalation into V6O13 — a combined classical, quantum mechanical approach." Physical Chemistry Chemical Physics 3: 4052-4059.
- Girard, S., J. D. Gale, C. Mellot-Draznieks, and G. Ferey. 2001. "Derivation of interatomic potentials for gallophosphates from the GaPO4-quartz structure: Transferability study to gallosilicates and zeotype gallophosphates." Chemistry of Materials 13: 1732-1738.
- Ferrari, E. S., K. J. Roberts, G. B. Thomson, J. D. Gale, and C. R. A. Catlow. 2001. "Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations." Acta Crystallographica. Section A: Foundations of Crystallography A57 (3): 264-271.
- Winkler, B., M. Hytha, M. C. Warren, V. Milman, J. D. Gale, and J. Schreuer. 2001. "Calculation of the elastic constants of the Al2SiO5 polymorphs andalusite, sillimanite and kyanite." Zeitschrift fuer Kristallographie 216: 67-70.
- Gale, J. D., A. L. Rohl, V. Milman, and M. C. Warren. 2001. "An ab Initio Study of the Structure and Properties of Aluminum Hydroxide: Gibbsite and Bayerite." Journal of Physical Chemistry B 105 (42): 10236-10242.
- Islam, M. S., R. A. Davies, and J. D. Gale. 2001. "Erratum: Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide: (Chemical Communications (2001) (661))." Chemical Communications (11)
- Paglia, G., C. Buckley, A. Rohl, B. O'Connor, A. Van Riessen, and J. Gale. 2001. "The determination of the structure of gamma-alumina using empirical and first principle calculations and supporting experiment." In 2001 Joint AXAA(WA) and WASEM Conference, Sep 1, 2001, The Atrium Hotel, Mandurah: AXAA(WA).
- Ogden, M. I., A. L. Rohl, and J. D. Gale. 2001. "An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures." Chemistry Communications 2001: 1626-1627.
- Dura-Vila, V., and J. D. Gale. 2001. "A First Principles Study of Palladium Clusters in Gmelinite and Their Interaction with CO." Journal of Physical Chemistry B 105: 6158-6171.
- Grey, T. J., K. P. Travis, J. D. Gale, and D. Nicholson. 2001. "A comparative simulation study of the adsorption of nitrogen and methane in siliceous heulandite and chabazite." Microporous and Mesoporous Materials 48: 203-209.
- Payne, M. C., M. Hytha, I. Stich, J. D. Gale, and K. Terakura. 2001. "First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst." Microporous and Mesoporous Materials 48: 375-381.
- Hytha, M., I. Stich, J. D. Gale, K. Terakura, and M. C. Payne. 2001. "Thermodynamics of Catalytic Formation of Dimethyl Ether from Methanol in Acidic Zeolites." Chemistry: A European Journal 7 (12): 2521-2527.
- Gale, J. D. 2001. "Simulating the crystal structures and properties of ionic materials from interatomic potentials.": MINERALOGICAL SOC AMERICA.
- Gale, J. D. 2001. "Simulating the crystal structures and properties of ionic materials from interatomic potentials." Reviews in Mineralogy and Geochemistry 42: 36-62.
- Ordejón, P., E. Artacho, R. Cachau, J. Gale, A. García, J. Junquera, J. Kohanoff, M. Machado, D. Sanchez-Portal, J. M. Soler, and 1 more contributors. 2001. "Linear scaling DFT calculations with numerical atomic orbitals."
- Ordejón, P., E. Artacho, R. Cachau, J. Gale, A. García, J. Junquera, J. Kohanoff, M. Machado, D. Sanchez-Portal, J. M. Soler, and 1 more contributors. 2001. "Linear scaling DFT calculations with numerical atomic orbitals." Materials Research Society Symposium - Proceedings 677: AA9.6.1-AA9.6.12.
- Gale, J. D., V. Dura-Vila, S. Fletcher, E. Artacho, A. Garcia, P. Ordejon, D. Sanchez-Portal, and J. M. Soler. 2001. "First principles studies of localized defects and materials properties." In 4th Pacific Rim International Conference on Advanced Materials and Processing (PRICM4), Dec 11, 2001, HONOLULU, HI: JAPAN INST METALS.
2000
- Marian, C. M., and M. Gastreich. 2000. "Empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications." Physical Review B - Condensed Matter and Materials Physics 62 (5): 3117-3124.
- Girard, S., C. M. Draznieks, J. D. Gale, and G. Férey. 2000. "A predictive computational study of AIPO4-14: Crystal structure and framework stability of the template-free AIPO4-14 from its as-synthesised templated form." Chemical Communications (13): 1161-1162.
- Swamy, V., and J. D. Gale. 2000. "Transferable variable-charge interatomic potential for atomistic simulation of titanium oxides." Physical Review B - Condensed Matter and Materials Physics 62 (9): 5406-5412.
- Grey, T. J., J. D. Gale, and D. Nicholson. 2000. "Parameterization of a potential function for the Ca2+-Ne and Ca2+-N2 interactions using high-level ab initio data." Molecular Physics 98 (19): 1565-1573.
- Woodley, S. M., C. R. A. Catlow, J. D. Gale, and P. D. Battle. 2000. "Development of a new force field for open shell ions: Application to modelling of LaMnO3." Chemical Communications (19): 1879-1880.
- Braithwaite, J. S., C. R. A. Catlow, J. D. Gale, J. H. Harding, and P. E. Ngoepe. 2000. "Calculated cell discharge curve for lithium batteries with a V2O5 cathode." Journal of Materials Chemistry 10 (2): 239-240.
- Fisler, D. K., J. D. Gale, and R. T. Cygan. 2000. "A shell model for the simulation of rhombohedral carbonate minerals and their point defects." American Mineralogist 85 (1): 217-224.
- Braithwaite, J. S., C. R. A. Catlow, J. H. Harding, and J. D. Gale. 2000. "A computational study of the high voltage Li(x)Co(y)Mn4-(y)O8 cathode material." Physical Chemistry Chemical Physics 2 (17): 3841-3846.
- Meis, C., J. D. Gale, L. Boyer, J. Carpena, and D. Gosset. 2000. "Theoretical study of Pu and Cs incorporation in a mono-silicate neodymium fluoroapatite Ca9Nd(SiO4)(PO4)5F2." Journal of Physical Chemistry A 104 (22): 5380-5387.
- Williford, R. E., T. R. Armstrong, and J. D. Gale. 2000. "Chemical and thermal expansion of calcium-doped lanthanum chromite." Journal of Solid State Chemistry 149 (2): 320-326.
- Grey, T. J., J. D. Gale, and D. Nicholson. 2000. "Parameterization of a potential function for the Ca2+ −Ne and Ca2+ −N2 interactions using high-level ab initio data." Molecular Physics 98 (19): 1565-1573.
- Plazanet, M., M. R. Johnson, J. D. Gale, T. Yildirim, G. Kearley, M. Fernández-Díaz, D. Sánchez-Portal, E. Artacho, J. Soler, P. Ordejón, and 2 more contributors. 2000. "The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods." Chemical Physics 261 (1-2): 189-203.
- Fleming, S., A. Rohl, M. Y. Lee, J. Gale, and G. Parkinson. 2000. "Atomistic modelling of gibbsite: surface structure and morphology." Journal of Crystal Growth 209 (1): 159-166.
- Jiang, H., A. Costales, M. A. Blanco, M. Gu, R. Pandey, and J. D. Gale. 2000. "Theoretical study of native and rare-earth defect complexes in β." Physical Review B - Condensed Matter and Materials Physics 62 (2): 803-809.
- Grey, T., J. Gale, D. Nicholson, E. Artacho, and J. Soler. 2000. "A computational exploration of cation locations in high- silica Ca-chabazite."
- Ching, W., L. Ouyang, and J. D. Gale. 2000. "Full ab initio geometry optimization of all known crystalline phases." Physical Review B - Condensed Matter and Materials Physics 61 (13): 8696-8700.
1999
- Sandré, E., M. C. Payne, I. Stich, and J. D. Gale. 1999. "Determination of transition state structures using large scale Ab-initio techniques." ACS Symposium Series 721: 346-357.
- Woodley, S. M., P. D. Battle, J. D. Gale, and C. R. A. Catlow. 1999. "The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation." Physical Chemistry Chemical Physics 1 (10): 2535-2542.
- Davies, R. A., M. S. Islam, and J. D. Gale. 1999. "Dopant and proton incorporation in perovskite-type zirconates." Solid State Ionics 126 (3): 323-335.
- Gale, J. D., C. R. A. Catlow, and M. J. Gillan. 1999. "A density functional study of Ti/MgCl2-supported Ziegler-Natta catalysts." Topics in Catalysis 9 (3-4): 235-250.
- Williford, R. E., W. J. Weber, R. Devanathan, and J. D. Gale. 1999. "Effects of cation disorder on oxygen vacancy migration in Gd2Ti2O7." Journal of Electroceramics 3 (4): 409-424.
- Pandey, R., J. D. Gale, S. K. Sampath, and J. M. Recio. 1999. "Atomistic simulation study of spinel oxides: Zinc aluminate and zinc gallate."
- Williford, R. E., W. J. Weber, R. Devanathan, and J. D. Gale. 1999. "Oxygen vacancy migration in disordered Gd2(ZrxTi1-x)2O7."
- Gale, J. D., R. Shah, M. C. Payne, I. Stich, and K. Terakura. 1999. "Methanol in microporous materials from first principles."
- Braithwaite, J. S., C. R. A. Catlow, J. D. Gale, and J. H. Harding. 1999. "Lithium intercalation into vanadium pentoxide: A theoretical study." Chemistry of Materials 11 (8): 1990-1998.
- Grey, T., J. Gale, D. Nicholson, and B. Peterson. 1999. "A computational study of calcium cation locations and diffusion in chabazite." Microporous and Mesoporous Materials 31 (1-2): 45-59.
- Štich, I., J. D. Gale, K. Terakura, and M. C. Payne. 1999. "Role of the zeolitic environment in catalytic activation of methanol." Journal of the American Chemical Society 121 (14): 3292-3302.
- Woodley, S. M., C. R. A. Catlow, P. D. Battle, and J. D. Gale. 1999. "THE PREDICTION OF INORGANIC CRYSTAL STRUCTURES USING A GENETIC ALGORITHM AND ENERGY MINIMISATION.": INT UNION CRYSTALLOGRAPHY.
- Gale, J. D. 1999. "Modelling the thermal expansion of zeolites." In N(2)M Workshop on Neutrons and Numerical Methods, GRENOBLE, FRANCE: AMER INST PHYSICS.
- Gastreich, M., J. Gale, and C. M. Marian. 1999. "Empirical potential for Si-B-N ceramics." In School on Physics of Glass - Structure and Dynamics, May 10, 1999, INST ETUDES SCI CARGESE, CARGESE, FRANCE: AMER INST PHYSICS.
1998
- Gale, J. D., A. L. Rohl, H. R. Watling, and G. M. Parkinson. 1998. "Theoretical investigation of the nature of aluminum-containing species present in alkaline solution." Journal of Physical Chemistry B 102: 10372-10382.
- Ching, W. Y., Y. N. Xu, J. D. Gale, and M. Rühle. 1998. "Ab-initio total energy calculation of α- and ß-silicon nitride and the derivation of effective pair potentials with application to lattice dynamics." Journal of the American Ceramic Society 81 (12): 3189-3196.
- Meisa, C., and J. D. Gale. 1998. "Computational study of tetravalent uranium and plutonium lattice diffusion in zircon." Materials Science and Engineering B 57 (1): 52-61.
- Pandey, R., M. C. Ohmer, and J. D. Gale. 1998. "A theoretical study of native acceptors in CdGeAs2." Journal of Physics Condensed Matter 10 (25): 5525-5533.
- Gale, J. D. 1998. "Analytical free energy minimization of silica polymorphs." Journal of Physical Chemistry B 102 (28): 5423-5431.
- Stich, I., J. D. Gale, K. Terakura, and M. C. Payne. 1998. "Dynamical observation of the catalytic activation of methanol in zeolites." Chemical Physics Letters 283 (5-6): 402-408.
- Catlow, C. R. A., R. G. Bell, J. D. Gale, D. W. Lewis, D. C. Sayle, and P. E. Sinclair. 1998. "An introduction to molecular heterogeneous catalysis." In NATO Advanced Study Institute on Advances and Challenges in the Catalytic Activation and Functionalisation of Light Alkanes, May 25, 1997, VILAMOURA, PORTUGAL: SPRINGER.
- Sandré, E., M. C. Payne, and J. D. Gale. 1998. "First principles location of the transition state for formation of dimethyl ether in a zeolite." Chemical Communications (22): 2445-2446.
1997
- Gale, J. D. 1997. "GULP: A computer program for the symmetry-adapted simulation of solids." Journal of the Chemical Society - Faraday Transactions 93 (4): 629-637.
- Balducci, G., J. Kašpar, P. Fornasiero, M. Graziani, M. S. Islam, and J. D. Gale. 1997. "Computer simulation studies of bulk reduction and oxygen migration in CeO2-ZrO2 solid solutions." Journal of Physical Chemistry B 101 (10): 1750-1753.
- Ackermann, L., J. D. Gale, and C. R. A. Catlow. 1997. "Interaction of methane with a [Li]0 center on MgO(100): HF, post-HF, and DFT cluster model studies." Journal of Physical Chemistry B 101 (48): 10028-10034.
- Pryde, A. K. A., K. D. Hammonds, M. T. Dove, V. Heine, J. D. Gale, and M. C. Warren. 1997. "Rigid Unit Modes and the negative thermal expansion in ZrW2O8." Phase Transitions 61 (1-4 SEC. B): 141-153.
- Shah, R., J. D. Gale, and M. C. Payne. 1997. "The active sites of microporous solid acid catalysts." Phase Transitions 61 (1-4 SEC. B): 67-81.
- Shah, R., M. C. Payne, and J. D. Gale. 1997. "Acid-base catalysis in zeolites from first principles." International Journal of Quantum Chemistry 61 (3): 393-398.
- Carter, V. J., P. A. Wright, J. D. Gale, R. E. Morris, E. Sastre, and J. Perez-Pariente. 1997. "AlMePO-β: Inclusion and thermal removal of structure directing agent and the topotactic reconstructive transformation to its polymorph AlMePO-α." Journal of Materials Chemistry 7 (11): 2287-2292.
- Shah, R., J. D. Gale, and M. C. Payne. 1997. "Comparing the acidities of zeolites and SAPOs from first principles." Chemical Communications (1): 131-132.
- Telfer, G. B., J. D. Gale, K. J. Roberts, R. A. Jackson, P. J. Wilde, and P. Meenan. 1997. "A Transferable Interatomic Potential for Alkali Chlorates and Bromates." Acta Crystallographica Section A: Foundations of Crystallography 53 (4): 415-420.
- Gale, J. D. 1997. "Semi-empirical methods as a tool in solid-state chemistry."
- Shah, R., J. D. Gale, and M. C. Payne. 1997. "In situ study of reactive intermediates of methanol in zeolites from first principles calculations." Journal of Physical Chemistry B 101 (24): 4787-4797.
- Shah, R., J. D. Gale, and M. C. Payne. 1997. "The active sites of microporous solid acid catalysts." In Workshop of the MINC Research Project of the European-Science-Foundation, Jun 20, 1996, CAMBRIDGE, ENGLAND: GORDON BREACH SCI PUBL LTD.
- Zapol, P., R. Pandey, and J. D. Gale. 1997. "An interatomic potential study of the properties of gallium nitride." Journal of Physics Condensed Matter 9 (44): 9517-9525.
- Sayle, D. C., C. R. A. Catlow, J. D. Gale, M. A. Perrin, and P. Nortier. 1997. "Active site configurations within the NO decomposition catalyst, Cu-ZSM-5; the role of framework aluminium." Journal of Materials Chemistry 7 (8): 1635-1639.
- Puchin, V. E., J. D. Gale, A. L. Shluger, E. A. Kotomin, J. Günster, M. Brause, and V. Kempter. 1997. "Atomic and electronic structure of the corundum (0001) surface: Comparison with surface spectroscopies." Surface Science 370 (2-3): 190-200.
- Pryde, A. K. A., K. D. Hammonds, M. T. Dove, V. Heine, J. D. Gale, and M. C. Warren. 1997. "Rigid unit modes and the negative thermal expansion in ZrW2O8." In Workshop of the MINC Research Project of the European-Science-Foundation, Jun 20, 1996, CAMBRIDGE, ENGLAND: GORDON BREACH SCI PUBL LTD.
- Sayle, D. C., C. R. A. Catlow, J. D. Gale, M. A. Perrin, and P. Nortier. 1997. "Computer modeling of the active-site configurations within the NO decomposition catalyst Cu-ZSM-5." Journal of Physical Chemistry A 101 (18): 3331-3337.
- Puchin, V. E., J. D. Gale, A. L. Shluger, E. A. Kotomin, J. Gunsten, M. Brause, and V. Kempter. 1997. "Atomic structure of the (0001) corundum surface." Materials Science Forum 239-241: 633-636.
- Gale, J. D., R. Shah, M. C. Payne, and I. Stich. 1997. "Methanol in microporous materials from first principles."
- Gale, J. D., R. Shah, M. C. Payne, and I. Stich. 1997. "Methanol in microporous materials from first principles.": AMER CHEMICAL SOC.
1996
- Gale, J. D. 1996. "Empirical potential derivation for ionic materials."
- Shah, R., M. C. Payne, M. H. Lee, and J. D. Gale. 1996. "Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol." Science 271 (5254): 1395-1397.
- Pryde, A. K. A., K. D. Hammonds, M. T. Dove, V. Heine, J. D. Gale, and M. C. Warren. 1996. "Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7." Journal of Physics Condensed Matter 8 (50): 10973-10982.
- Lee, M. Y., A. L. Rohl, J. D. Gale, G. M. Parkinson, and F. J. Lincoln. 1996. "The influence of metal ion inclusion on the morphology of gibbsite." Chemical Engineering Research and Design 74 (7): 739-743.
- Zapol, P., R. Pandey, M. Ohmer, and J. Gale. 1996. "Atomistic calculations of defects in ZnGeP2." Journal of Applied Physics 79 (2): 671-675.
- Chen, S. P., M. Yan, J. D. Gale, R. W. Grimes, R. Devanathan, K. E. Sickafus, N. Yu, and M. Nastasi. 1996. "Atomistic study of defect, metastable and ‘amorphous’ structures of MgAl204." Philosophical Magazine Letters 73 (2): 51-62.
- Henson, N. J., A. K. Cheetham, and J. D. Gale. 1996. "Computational studies of aluminum phosphate polymorphs." Chemistry of Materials 8 (3): 664-670.
- Lee, M. Y., A. L. Rohl, J. D. Gale, G. M. Parkinson, and F. J. Lincoln. 1996. "The influence of metal ion inclusion on the morphology of gibbsite." In 13th Symposium on Industrial Crystallization, Sep 16, 1996, TOULOUSE, FRANCE: INST CHEMICAL ENGINEERS.
- Gale, J. D. 1996. "A density functional study of molecular adsorption in zeolites."
- Shah, R., J. D. Gale, and M. C. Payne. 1996. "Methanol adsorption in zeolites - A first-principles study." Journal of Physical Chemistry 100 (28): 11688-11697.
- Shluger, A. L., and J. D. Gale. 1996. "One-center trapping of the holes in alkali halide crystals." Physical Review B - Condensed Matter and Materials Physics 54 (2): 962-969.
1995
- Catlow, C. R. A., R. G. Bell, J. D. Gale, and D. W. Lewis. 1995. "Modelling of structure and reactivity in zeolites."
- Cherry, M., M. S. Islam, J. D. Gale, and C. R. A. Catlow. 1995. "Computational studies of proton migration in perovskite oxides."
- Cherry, M., M. S. Islam, J. D. Gale, and C. R. A. Catlow. 1995. "Computational studies of protons in perovskite-structured oxides." Journal of Physical Chemistry 99 (40): 14614-14618.
- Gale, J. D. 1995. "Serotonergic mediation of vomiting."
- Wright, P. A., C. Sayag, F. Rey, D. W. Lewis, J. D. Gale, S. Natarajan, and J. M. Thomas. 1995. "Synthesis, characterisation and catalytic performance of the solid acid DAF-1." Journal of the Chemical Society, Faraday Transactions 91 (19): 3537-3547.
1994
- Bush, T. S., J. D. Gale, C. R. A. Catlow, and P. D. Battle. 1994. "Self-consistent interatomic potentials for the simulation of binary and ternary oxides." Journal of Materials Chemistry 4 (6): 831-837.
- Henson, N. J., A. K. Cheetham, and J. D. Gale. 1994. "Theoretical Calculations on Silica Frameworks and Their Correlation with Experiment." Chemistry of Materials 6 (10): 1647-1650.
- Gale, J. D., and N. J. Henson. 1994. "Derivation of interatomic potentials for microporous aluminophosphates from the structure and properties of berlinite." Journal of the Chemical Society, Faraday Transactions 90 (20): 3175-3179.
- BUSH, T. S., J. D. GALE, C. R. A. CATLOW, and P. D. BATTLE. 1994. "SELF-CONSISTENT INTERATOMIC POTENTIALS FOR THE SIMULATION OF BINARY AND TERNARY OXIDES (VOL 4, PG 831, 1994)." JOURNAL OF MATERIALS CHEMISTRY 4 (11): 1765-1765.
- Catlow, C. R. A., R. G. Bell, and J. D. Gale. 1994. "Computer modelling as a technique in materials chemistry." Journal of Materials Chemistry 4 (6): 781-792.
- Bush, T. S., J. D. Gale, C. R. A. Catlow, and P. D. Battle. 1994. "Erratum: Self-consistent interatomic potentials for the simulation of binary and ternary oxides (Journal of Materials Chemistry (1994) 4 (831))." Journal of Materials Chemistry 4 (11)
- GALE, J. D., C. R. A. CATLOW, J. F. CARPENTER, and M. FEYEREISEN. 1994. "COMPUTATIONAL STUDIES OF METHANOL ADSORPTION IN ZEOLITES.": AMER CHEMICAL SOC.
1993
- Jentys, A., R. W. Grimes, J. D. Gale, and C. A. Catlow. 1993. "Structural properties of CdO and CdS clusters in zeolite Y." Journal of physical chemistry 97 (51): 13535-13538.
- Grimes, R. W., and J. D. Gale. 1993. "Exploring the stability, structure, and electronic properties of Zr, Ti, V, Fe, and Si metallocarbohedrenes." Journal of Physical Chemistry 97 (18): 4616-4620.
- Gale, J. D., C. R. A. Catlow, and J. R. Carruthers. 1993. "An ab initio study of methanol adsorption in zeolites." Chemical Physics Letters 216 (1-2): 155-161.
- Catlow, C. R. A., J. D. Gale, and R. W. Grimes. 1993. "Recent computational studies in solid state chemistry." Journal of Solid State Chemistry 106 (1): 13-26.
1992
- Grimes, R. W., and J. D. Gale. 1992. "Predicted structures for Ti8C12 and Si 8C12 dodecahedron molecules." Journal of the Chemical Society, Chemical Communications (17): 1222-1224.
- Shluger, A. L., J. D. Gale, and C. R. A. Catlow. 1992. "Molecular properties of the MgO surface." Journal of Physical Chemistry 96 (25): 10389-10397.
- Gale, J. D., C. R. A. Catlow, and W. C. MacKrodt. 1992. "Periodic ab initio determination of interatomic potentials for alumina." Modelling and Simulation in Materials Science and Engineering 1 (1): 73-81.
- Gale, J. D., and A. K. Cheetham. 1992. "A computer simulation of the structure of ZSM-18." Zeolites 12 (6): 674-679.
- Shluger, A. L., E. N. Heifets, J. D. Gale, and C. R. A. Catlow. 1992. "Theoretical simulation of localized holes in MgO." Journal of Physics: Condensed Matter 4 (26): 5711-5722.
1991
- Gale, J. D., C. R. A. Catlow, and A. K. Cheetham. 1991. "The interaction of methanol with Brønsted acid sites in ZSM-5." Journal of the Chemical Society, Chemical Communications (3): 178-179.
1990
- Gale, J. D., A. K. Cheetham, R. A. Jackson, C. R. A. Callow, and J. M. Thomas. 1990. "Computing the structure of pillared Clays." Advanced Materials 2 (10): 487-490.
1989
- Cheetham, A. K., J. D. Gale, A. K. Nowak, B. K. Peterson, S. D. Pickett, and J. M. Thomas. 1989. "Computational-chemical assessments of well characterised uniform catalysts." Faraday Discussions of the Chemical Society 87: 79-90.