Julian D. Gale - Publications

Affiliations: 
Curtin University of Technology 
Area:
Computational chemistry

251 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Gale JD, LeBlanc LM, Spackman PR, Silvestri A, Raiteri P. A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination. Journal of Chemical Theory and Computation. PMID 34735764 DOI: 10.1021/acs.jctc.1c00832  1
2021 Heberling F, Klačić T, Raiteri P, Gale JD, Eng PJ, Stubbs JE, Gil-Díaz T, Begović T, Lützenkirchen J. Structure and Surface Complexation at the Calcite(104)-Water Interface. Environmental Science & Technology. PMID 34478280 DOI: 10.1021/acs.est.1c03578  1
2021 Huang YC, Rao A, Huang SJ, Chang CY, Drechsler M, Knaus J, Chan JCC, Raiteri P, Gale JD, Gebauer D. Uncovering the Role of Bicarbonate in Calcium Carbonate Formation at Near-Neutral pH. Angewandte Chemie (International Ed. in English). PMID 33973691 DOI: 10.1002/anie.202104002  1
2020 Hill AR, Cubillas P, Gebbie-Rayet JT, Trueman M, de Bruyn N, Harthi ZA, Pooley RJS, Attfield MP, Blatov VA, Proserpio DM, Gale JD, Akporiaye D, Arstad B, Anderson MW. : a generic computer program for Monte Carlo modelling of crystal growth. Chemical Science. 12: 1126-1146. PMID 34163880 DOI: 10.1039/d0sc05017b  1
2020 Raiteri P, Kraus P, Gale JD. Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface. The Journal of Chemical Physics. 153: 164714. PMID 33138425 DOI: 10.1063/5.0027876  1
2020 García A, Papior N, Akhtar A, Artacho E, Blum V, Bosoni E, Brandimarte P, Brandbyge M, Cerdá JI, Corsetti F, Cuadrado R, Dikan V, Ferrer J, Gale J, García-Fernández P, et al. Siesta: Recent developments and applications. The Journal of Chemical Physics. 152: 204108. PMID 32486661 DOI: 10.1063/5.0005077  1
2020 Raiteri P, Schuitemaker A, Gale JD. Ion Pairing and Multiple Ion Binding in Calcium Carbonate Solutions Based on a Polarizable AMOEBA Force Field and Ab Initio Molecular Dynamics. The Journal of Physical Chemistry. B. PMID 32259444 DOI: 10.1021/Acs.Jpcb.0C01582  1
2020 Lu BQ, Willhammar T, Sun BB, Hedin N, Gale JD, Gebauer D. Introducing the crystalline phase of dicalcium phosphate monohydrate. Nature Communications. 11: 1546. PMID 32210234 DOI: 10.1038/S41467-020-15333-6  1
2020 Li C, Shtukenberg AG, Vogt-Maranto L, Efrati E, Raiteri P, Gale JD, Rohl AL, Kahr B. Why Are Some Crystals Straight Journal of Physical Chemistry C. 124: 15616-15624. DOI: 10.1021/Acs.Jpcc.0C04258  1
2020 Brugman SJT, Raiteri P, Accordini P, Megens F, Gale JD, Vlieg E. The Calcite (104) Surface - Electrolyte Structure: a 3D Comparison of Surface X-ray Diffraction and Simulations Journal of Physical Chemistry C. 124: 18564-18575. DOI: 10.1021/Acs.Jpcc.0C04094  1
2019 Garcia NA, Malini RI, Freeman CL, Demichelis R, Raiteri P, Sommerdijk NAJM, Harding JH, Gale JD. Simulation of Calcium Phosphate Prenucleation Clusters in Aqueous Solution: Association beyond Ion Pairing. Crystal Growth & Design. 19: 6422-6430. PMID 32063806 DOI: 10.1021/Acs.Cgd.9B00889  1
2019 Silvestri A, Ataman E, Budi A, Stipp SSL, Gale JD, Raiteri P. Wetting Properties of the CO-Water-Calcite System via Molecular Simulations: Shape and Size Effects. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31714788 DOI: 10.1021/Acs.Langmuir.9B02881  1
2019 Jiang W, Athanasiadou D, Zhang S, Demichelis R, Koziara KB, Raiteri P, Nelea V, Mi W, Ma JA, Gale JD, McKee MD. Homochirality in biomineral suprastructures induced by assembly of single-enantiomer amino acids from a nonracemic mixture. Nature Communications. 10: 2318. PMID 31127116 DOI: 10.1038/S41467-019-10383-X  1
2019 Moir C, Lue L, Gale JD, Raiteri P, Bannerman MN. Anomalous heat transport in binary hard-sphere gases. Physical Review. E. 99: 030102. PMID 30999486 DOI: 10.1103/Physreve.99.030102  1
2019 Zhao S, Lu X, Wang L, Gale J, Amal R. Carbon-Based Metal-Free Catalysts for Electrocatalytic Reduction of Nitrogen for Synthesis of Ammonia at Ambient Conditions. Advanced Materials (Deerfield Beach, Fla.). e1805367. PMID 30648293 DOI: 10.1002/Adma.201805367  1
2018 Svane KL, Bristow JK, Gale JD, Walsh A. Vacancy defect configurations in the metal-organic framework UiO-66: energetics and electronic structure. Journal of Materials Chemistry. A. 6: 8507-8513. PMID 30009026 DOI: 10.1039/C7Ta11155J  1
2018 Söngen H, Reischl B, Miyata K, Bechstein R, Raiteri P, Rohl AL, Gale JD, Fukuma T, Kühnle A. Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy. Physical Review Letters. 120: 116101. PMID 29601750 DOI: 10.1103/Physrevlett.120.116101  1
2017 Demichelis R, Garcia NA, Raiteri P, Innocenti Malini R, Freeman CL, Harding JH, Gale JD. Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation. The Journal of Physical Chemistry. B. PMID 29231729 DOI: 10.1021/Acs.Jpcb.7B10697  1
2017 Mohan M, Suzuki T, Nair AK, Pillai S, Warrier KGK, Hareesh US, Nair BN, Gale JD. Surface modification induced enhanced CO2 sorption in cucurbit[6]uril, an organic porous material. Physical Chemistry Chemical Physics : Pccp. PMID 28902206 DOI: 10.1039/C7Cp03866F  1
2017 Wang Y, Arandiyan H, Tahini HA, Scott J, Tan X, Dai H, Gale JD, Rohl AL, Smith SC, Amal R. The controlled disassembly of mesostructured perovskites as an avenue to fabricating high performance nanohybrid catalysts. Nature Communications. 8: 15553. PMID 28541308 DOI: 10.1038/Ncomms15553  1
2017 De La Pierre M, Raiteri P, Stack AG, Gale JD. Uncovering the Atomistic Mechanism for Calcite Step Growth. Angewandte Chemie (International Ed. in English). PMID 28407395 DOI: 10.1002/Anie.201701701  1
2017 Anderson MW, Gebbie-Rayet JT, Hill AR, Farida N, Attfield MP, Cubillas P, Blatov VA, Proserpio DM, Akporiaye D, Arstad B, Gale JD. Predicting crystal growth via a unified kinetic three-dimensional partition model. Nature. PMID 28371799 DOI: 10.1038/Nature21684  1
2016 Reischl B, Raiteri P, Gale JD, Rohl AL. Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy? Physical Review Letters. 117: 226101. PMID 27925727 DOI: 10.1103/Physrevlett.117.226101  1
2016 Bristow JK, Skelton JM, Svane KL, Walsh A, Gale JD. A general forcefield for accurate phonon properties of metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. PMID 27731872 DOI: 10.1039/C6Cp05106E  1
2016 Bristow JK, Svane KL, Tiana D, Skelton JM, Gale JD, Walsh A. Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 120: 9276-9281. PMID 27610208 DOI: 10.1021/Acs.Jpcc.6B01659  1
2016 Kellermeier M, Raiteri P, Berg JK, Kempter A, Gale JD, Gebauer D. Entropy Drives Calcium Carbonate Ion Association. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27540706 DOI: 10.1002/Cphc.201600653  1
2016 Dahoo PR, Puig R, Lakhlifi A, Meis C, Gale JD. Simulating relaxation channels of CO2 in clathrate nanocages Journal of Physics: Conference Series. 738. DOI: 10.1088/1742-6596/738/1/012072  1
2016 Cheng Y, Memar A, Saunders M, Pan J, Liu C, Gale JD, Demichelis R, Shen PK, Jiang SP. Dye functionalized carbon nanotubes for photoelectrochemical water splitting-role of inner tubes Journal of Materials Chemistry A. 4: 2473-2483. DOI: 10.1039/C6Ta00143B  1
2016 Zhao W, Sharma N, Jones F, Raiteri P, Gale JD, Demichelis R. Anhydrous Calcium Oxalate Polymorphism: A Combined Computational and Synchrotron X-ray Diffraction Study Crystal Growth and Design. 16: 5954-5965. DOI: 10.1021/Acs.Cgd.6B01005  1
2016 De La Pierre M, Raiteri P, Gale JD. Structure and Dynamics of Water at Step Edges on the Calcite {1014} Surface Crystal Growth and Design. 16: 5907-5914. DOI: 10.1021/Acs.Cgd.6B00957  1
2016 Ji Y, Kowalski PM, Neumeier S, Deissmann G, Kulriya PK, Gale JD. 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. DOI: 10.1016/J.Nimb.2016.09.031  1
2015 Bili? A, Gale JD, Gibson MA, Wilson N, McGregor K. Prediction of novel alloy phases of Al with Sc or Ta. Scientific Reports. 5: 9909. PMID 25950915 DOI: 10.1038/Srep09909  1
2015 Walley RJ, Smith CL, Gale JD, Woodward P. Advantages of a wholly Bayesian approach to assessing efficacy in early drug development: a case study. Pharmaceutical Statistics. 14: 205-15. PMID 25865949 DOI: 10.1002/pst.1675  1
2015 Pigott JS, Wright K, Gale JD, Panero WR. Calculation of the energetics of water incorporation in majorite garnet American Mineralogist. 100: 1065-1075. DOI: 10.2138/Am-2015-5063  1
2015 Raiteri P, Demichelis R, Gale JD. Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation Journal of Physical Chemistry C. 119: 24447-24458. DOI: 10.1021/Acs.Jpcc.5B07532  1
2015 Acero P, Hudson-Edwards KA, Gale JD. Influence of pH and temperature on alunite dissolution: Rates, products and insights on mechanisms from atomistic simulation Chemical Geology. 419: 1-9. DOI: 10.1016/J.Chemgeo.2015.10.018  1
2015 Cheng Y, Xu C, Jia L, Gale JD, Zhang L, Liu C, Shen PK, Jiang SP. Pristine carbon nanotubes as non-metal electrocatalysts for oxygen evolution reaction of water splitting Applied Catalysis B: Environmental. 163: 96-104. DOI: 10.1016/J.Apcatb.2014.07.049  1
2015 Wind SA, Gale JD. Diagnostic Opportunities Using Rasch Measurement in the Context of a Misconceptions-Based Physical Science Assessment Science Education. 99: 721-741. DOI: 10.1002/sce.21172  1
2014 DeVol RT, Metzler RA, Kabalah-Amitai L, Pokroy B, Politi Y, Gal A, Addadi L, Weiner S, Fernandez-Martinez A, Demichelis R, Gale JD, Ihli J, Meldrum FC, Blonsky AZ, Killian CE, et al. Oxygen spectroscopy and polarization-dependent imaging contrast (PIC)-mapping of calcium carbonate minerals and biominerals. The Journal of Physical Chemistry. B. 118: 8449-57. PMID 24821199 DOI: 10.1021/Jp503700G  1
2014 Zeitler TR, Greathouse JA, Gale JD, Cygan RT. Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 118: 7946-7953. PMID 24803972 DOI: 10.1021/Jp411092B  1
2014 Gebauer D, Kellermeier M, Gale JD, Bergström L, Cölfen H. Pre-nucleation clusters as solute precursors in crystallisation. Chemical Society Reviews. 43: 2348-71. PMID 24457316 DOI: 10.1039/C3Cs60451A  1
2014 Gale JD, Achuthan A. Pileup investigation on work hardened copper during sharp tip nanoindentation 55th Aiaa/Asme/Asce/Ahs/Sc Structures, Structural Dynamics, and Materials Conference. DOI: 10.2514/6.2014-1197  1
2014 Carlson WD, Gale JD, Wright K. Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation American Mineralogist. 99: 1022-1034. DOI: 10.2138/Am.2014.4720  1
2014 Sailaja GS, Nair BN, Gale JD, Yamaguchi T. Amino acid inspired microscale organization of metallic nanocrystals Journal of Materials Chemistry A. 2: 100-106. DOI: 10.1039/C3Ta13540C  1
2014 Ottochian A, Dezanneau G, Gilles C, Raiteri P, Knight C, Gale JD. 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. DOI: 10.1039/C3Ta12800H  1
2014 De La Pierre M, Demichelis R, Wehrmeister U, Jacob DE, Raiteri P, Gale JD, Orlando R. Probing the multiple structures of vaterite through combined computational and experimental Raman spectroscopy Journal of Physical Chemistry C. 118: 27493-27501. DOI: 10.1021/Jp509958D  1
2014 Demichelis R, Raiteri P, Gale JD. Structure of hydrated calcium carbonates: A first-principles study Journal of Crystal Growth. 401: 33-37. DOI: 10.1016/J.Jcrysgro.2013.10.064  1
2014 Heberling F, Vinograd VL, Polly R, Gale JD, Heck S, Rothe J, Bosbach D, Geckeis H, Winkler B. A thermodynamic adsorption/entrapment model for selenium(IV) coprecipitation with calcite Geochimica Et Cosmochimica Acta. 134: 16-38. DOI: 10.1016/J.Gca.2014.02.044  1
2014 Gale JD, Achuthan A, Morrison DJ. Indentation size effect (ISE) in copper subjected to severe plastic deformation (SPD) Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 45: 2487-2497. DOI: 10.1007/S11661-014-2201-9  1
2014 Gale JD, Achuthan A. The effect of work-hardening and pile-up on nanoindentation measurements Journal of Materials Science. 49: 5066-5075. DOI: 10.1007/S10853-014-8213-4  1
2014 Ryan M, Usselman M, Grossman S, Gale JD, Kostka BA, Newsome MNA, Gane BD, Koval J, Rosen JH. Science learning with design, engineering and robotics (curriculum exchange) Asee Annual Conference and Exposition, Conference Proceedings 1
2013 Roach DL, Ross DK, Gale JD, Taylor JW. The interpretation of polycrystalline coherent inelastic neutron scattering from aluminium. Journal of Applied Crystallography. 46: 1755-1770. PMID 24282332 DOI: 10.1107/S0021889813023728  1
2013 Raiteri P, Demichelis R, Gale JD. Development of accurate force fields for the simulation of biomineralization. Methods in Enzymology. 532: 3-23. PMID 24188760 DOI: 10.1016/B978-0-12-416617-2.00001-1  1
2013 Wallace AF, Hedges LO, Fernandez-Martinez A, Raiteri P, Gale JD, Waychunas GA, Whitelam S, Banfield JF, De Yoreo JJ. Microscopic evidence for liquid-liquid separation in supersaturated CaCO3 solutions. Science (New York, N.Y.). 341: 885-9. PMID 23970697 DOI: 10.1126/Science.1230915  1
2013 Stack AG, Gale JD, Raiteri P. Virtual probes of mineral-water interfaces: The more flops, the better! Elements. 9: 211-216. DOI: 10.2113/Gselements.9.3.211  1
2013 Carter DJ, Warschkow O, Gale JD, Scappucci G, Klesse WM, Capellini G, Rohl AL, Simmons MY, McKenzie DR, Marks NA. Electronic structure of phosphorus and arsenic δ-doped germanium Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.115203  1
2013 Zhang F, Gale JD, Uberuaga BP, Stanek CR, Marks NA. Importance of dispersion in density functional calculations of cesium chloride and its related halides Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.054112  1
2013 Song Q, Wang B, Deng K, Feng X, Wagner M, Gale JD, Müllen K, Zhi L. Graphenylene, a unique two-dimensional carbon network with nondelocalized cyclohexatriene units Journal of Materials Chemistry C. 1: 38-41. DOI: 10.1039/C2Tc00006G  1
2013 Demichelis R, Raiteri P, Gale JD, Dovesi R. Examining the accuracy of density functional theory for predicting the thermodynamics of water incorporation into minerals: The hydrates of calcium carbonate Journal of Physical Chemistry C. 117: 17814-17823. DOI: 10.1021/Jp4048105  1
2013 Fenter P, Kerisit S, Raiteri P, Gale JD. Is the calcite-water interface understood? Direct comparisons of molecular dynamics simulations with specular X-ray reflectivity data Journal of Physical Chemistry C. 117: 5028-5042. DOI: 10.1021/Jp310943S  1
2013 Wang H, Stern HAG, Chakraborty D, Bai H, Difilippo V, Goela JS, Pickering MA, Gale JD. Computational study of surface deposition and gas phase powder formation during spinel chemical vapor deposition processes Industrial and Engineering Chemistry Research. 52: 15270-15280. DOI: 10.1021/Ie400502U  1
2013 Demichelis R, Raiteri P, Gale JD, Dovesi R. The multiple structures of vaterite Crystal Growth and Design. 13: 2247-2251. DOI: 10.1021/Cg4002972  1
2013 Plimpton SJ, Gale JD. Developing community codes for materials modeling Current Opinion in Solid State and Materials Science. 17: 271-276. DOI: 10.1016/J.Cossms.2013.09.005  1
2013 Gale JD, Achuthan A. Characteristic length scale investigation on the nanoscale deformation of copper Conference Proceedings of the Society For Experimental Mechanics Series. 2: 93-99. DOI: 10.1007/978-1-4614-4241-7_14  1
2013 Ridgway HF, Gale JD, Hughes ZE, Stewart MB, Orbell JD, Gray SR. Molecular Scale Modeling of Membrane Water Treatment Processes Functional Nanostructured Materials and Membranes For Water Treatment. 249-299. DOI: 10.1002/9783527668502.ch10  1
2013 Edwards D, Lingle J, Gale JD. Providing an engineering context to promote global awareness and engage underrepresented minority high school mathematics students Asee Annual Conference and Exposition, Conference Proceedings 1
2012 Cartwright JH, Checa AG, Gale JD, Gebauer D, Sainz-Díaz CI. Calcium carbonate polyamorphism and its role in biomineralization: how many amorphous calcium carbonates are there? Angewandte Chemie (International Ed. in English). 51: 11960-70. PMID 23124964 DOI: 10.1002/Anie.201203125  1
2012 Spagnoli D, Gale JD. Atomistic theory and simulation of the morphology and structure of ionic nanoparticles. Nanoscale. 4: 1051-67. PMID 22139365 DOI: 10.1039/C1Nr11106J  1
2012 Stack AG, Raiteri P, Gale JD. 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: 11-4. PMID 21721566 DOI: 10.1021/Ja204714K  1
2012 Arbeck D, Haussühl E, Vinograd VL, Winkler B, Paulsen N, Haussühl S, Milman V, Gale JD. Elastic stiffness coefficients of thenardite and their pressure and temperature dependence Zeitschrift Fur Kristallographie. 227: 503-513. DOI: 10.1524/Zkri.2012.1476  1
2012 Raiteri P, Demichelis R, Gale JD, Kellermeier M, Gebauer D, Quigley D, Wright LB, Walsh TR. Exploring the influence of organic species on pre- and post-nucleation calcium carbonate Faraday Discussions. 159: 61-85. DOI: 10.1039/C2Fd20052J  1
2012 Hughes ZE, Gale JD. Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane Journal of Materials Chemistry. 22: 175-184. DOI: 10.1039/C1Jm13230J  1
2012 Demichelis R, Raiteri P, Gale JD, Dovesi R. A new structural model for disorder in vaterite from first-principles calculations Crystengcomm. 14: 44-47. DOI: 10.1039/C1Ce05976A  1
2012 Hughes ZE, Shearer CJ, Shapter J, Gale JD. Simulation of water transport through functionalized single-walled carbon nanotubes (SWCNTs) Journal of Physical Chemistry C. 116: 24943-24953. DOI: 10.1021/Jp307679H  1
2012 Cartwright JHE, Checa AG, Gale JD, Gebauer D, Sainz‐Díaz CI. Die Polyamorphie von Calciumcarbonat und ihre Bedeutung für die Biomineralisation : Wie viele amorphe Calciumcarbonat-Phasen gibt es? Angewandte Chemie. 124: 12126-12137. DOI: 10.1002/Ange.201203125  1
2011 Demichelis R, Raiteri P, Gale JD, Quigley D, Gebauer D. Stable prenucleation mineral clusters are liquid-like ionic polymers. Nature Communications. 2: 590. PMID 22186886 DOI: 10.1038/Ncomms1604  1
2011 Gale JD, Raiteri P, van Duin AC. A reactive force field for aqueous-calcium carbonate systems. Physical Chemistry Chemical Physics : Pccp. 13: 16666-79. PMID 21850319 DOI: 10.1039/C1Cp21034C  1
2011 Raiteri P, Gale JD, Bussi G. Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334213. PMID 21813946 DOI: 10.1088/0953-8984/23/33/334213  1
2011 Werrett MV, Chartrand D, Gale JD, Hanan GS, MacLellan JG, Massi M, Muzzioli S, Raiteri P, Skelton BW, Silberstein M, Stagni S. Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes. Inorganic Chemistry. 50: 1229-41. PMID 21268651 DOI: 10.1021/Ic1015516  1
2011 Gale JD, Houghton LA. Alpha 2 delta (α2δ) ligands, gabapentin and pregabalin: What is the evidence for potential use of these ligands in irritable bowel syndrome Frontiers in Pharmacology. DOI: 10.3389/fphar.2011.00028  1
2011 Bilić A, Gale JD, Sanvito S. From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.205436  1
2011 Gale JD. Computer session on molecular dynamics: Tutorial in force field simulation of materials with GULP Epj Web of Conferences. 14. DOI: 10.1051/epjconf/20111403005  1
2011 Hughes ZE, Carrington LA, Raiteri P, Gale JD. A computational investigation into the suitability of purely siliceous zeolites as reverse osmosis membranes Journal of Physical Chemistry C. 115: 4063-4075. DOI: 10.1021/Jp109591F  1
2011 Maslen E, Grice K, Gale JD, Hallmann C, Horsfield B. Corrigendum to "Crocetane: A potential marker of photic zone euxinia in thermally mature sediments and crude oils of Devonian age" [Org. Geochem. 40 (2009) 1-11] Organic Geochemistry. 42: 862. DOI: 10.1016/J.Orggeochem.2010.06.009  1
2011 Gale JD. SIESTA: A Linear-Scaling Method for Density Functional Calculations Computational Methods For Large Systems: Electronic Structure Approaches For Biotechnology and Nanotechnology. 45-75. DOI: 10.1002/9780470930779.ch2  1
2011 Gale JD, Marshall J, Achuthan A. Characterization of the mechanical properties of surface nanocrystallized materials Conference Proceedings of the Society For Experimental Mechanics Series. 6: 311-317.  1
2010 Raiteri P, Gale JD. Water is the key to nonclassical nucleation of amorphous calcium carbonate. Journal of the American Chemical Society. 132: 17623-34. PMID 21090620 DOI: 10.1021/Ja108508K  1
2010 Walker AM, Civalleri B, Slater B, Mellot-Draznieks C, Corà F, Zicovich-Wilson CM, Román-Pérez G, Soler JM, Gale JD. Flexibility in a metal-organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al). Angewandte Chemie (International Ed. in English). 49: 7501-3. PMID 20818633 DOI: 10.1002/Anie.201002413  1
2010 Ohashi-Doi K, Gale JD, Kurebayashi Y. Pregabalin inhibits accelerated defecation and decreased colonic nociceptive threshold in sensitized rats European Journal of Pharmacology. 643: 107-112. PMID 20598680 DOI: 10.1016/j.ejphar.2010.06.014  1
2010 Ferens DM, Yin L, Ohashi-Doi K, Habgood M, Bron R, Brock JA, Gale JD, Furness JB. Evidence for functional ghrelin receptors on parasympathetic preganglionic neurons of micturition control pathways in the rat. Clinical and Experimental Pharmacology & Physiology. 37: 926-32. PMID 20497419 DOI: 10.1111/J.1440-1681.2010.05409.X  1
2010 Ohashi-Doi K, Himaki D, Nagao K, Kawai M, Gale JD, Furness JB, Kurebayashi Y. A selective, high affinity 5-HT 2B receptor antagonist inhibits visceral hypersensitivity in rats. Neurogastroenterology and Motility : the Official Journal of the European Gastrointestinal Motility Society. 22: e69-76. PMID 19740115 DOI: 10.1111/J.1365-2982.2009.01395.X  1
2010 Gale JD, Wright K. Lattice dynamics from force-fields as a technique for mineral physics Reviews in Mineralogy and Geochemistry. 71: 391-411. DOI: 10.2138/Rmg.2010.71.18  1
2010 Gale JD, Wright K, Hudson-Edwdwards KA. A first-principles determination of the orientation of H3O + in hydronium alunite American Mineralogist. 95: 1109-1112. DOI: 10.2138/Am.2010.3537  1
2010 Vinograd VL, Safonov OG, Wilson DJ, Perchuk LL, Bindi L, Gale JD, Winkler B. Atomistic model of diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) solid solution Petrology. 18: 447-459. DOI: 10.1134/S0869591110040089  1
2010 Zhang F, Wright K, Gale JD, Walker AM. 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. DOI: 10.1109/eScienceW.2010.17  1
2010 Bilić A, Crljen Z, Gumhalter B, Gale JD, Rungger I, Sanvito S. Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.155101  1
2010 Spagnoli D, Refson K, Wright K, Gale JD. Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/Physrevb.81.094106  1
2010 Gale JD, Wilson M. Editorial: Themed issue: Modelling of materials Journal of Materials Chemistry. 20: 10299-10300. DOI: 10.1039/C0Jm90095H  1
2010 Zhang F, Walker AM, Wright K, Gale JD. Defects and dislocations in MgO: Atomic scale models of impurity segregation and fast pipe diffusion Journal of Materials Chemistry. 20: 10445-10451. DOI: 10.1039/C0Jm01550D  1
2010 Hughes ZE, Gale JD. A computational investigation of the properties of a reverse osmosis membrane Journal of Materials Chemistry. 20: 7788-7799. DOI: 10.1039/C0Jm01545H  1
2010 Devanathan R, Weber WJ, Gale JD. Radiation tolerance of ceramics - Insights from atomistic simulation of damage accumulation in pyrochlores Energy and Environmental Science. 3: 1551-1559. DOI: 10.1039/C0Ee00066C  1
2010 Raiteri P, Gale JD, Quigley D, Rodger PM. 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. DOI: 10.1021/Jp910977A  1
2010 Devine B, Jang I, Kemper T, Lee D, Gale JD, Iordanova N, Sinnott SB. Multilevel computational analysis of fluorocarbon polyatomic deposition on diamond Journal of Physical Chemistry C. 114: 12535-12544. DOI: 10.1021/Jp100667N  1
2010 Raiteri P, Gale JD, Quigley D, Rodger PM. Towards accurate modeling of the growth and nucleation of carbonates Geochimica Et Cosmochimica Acta. DOI: 10.1016/J.Gca.2010.04.044  1
2010 Wright K, Gale JD. A first principles study of the distribution of iron in sphalerite Geochimica Et Cosmochimica Acta. 74: 3514-3520. DOI: 10.1016/J.Gca.2010.03.014  1
2009 Budi A, Henry DJ, Gale JD, Yarovsky I. Comparison of embedded atom method potentials for small aluminium cluster simulations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 144206. PMID 21825323 DOI: 10.1088/0953-8984/21/14/144206  1
2009 Devanathan R, Thevuthasan S, Gale JD. Defect interactions and ionic transport in scandia stabilized zirconia Physical Chemistry Chemical Physics. 11: 5506-5511. PMID 19551221 DOI: 10.1039/B902764E  1
2009 Gale JD. The use of novel promotility and prosecretory agents for the treatment of chronic idiopathic constipation and irritable bowel syndrome with constipation Advances in Therapy. 26: 519-530. PMID 19444393 DOI: 10.1007/s12325-009-0027-4  1
2009 Bilić A, Gale JD. Ground state structure of BaZrO3: A comparative first-principles study Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.174107  1
2009 Ford M, Russo S, Gale J. Preface: Proceedings of the international conference on nanoscience and nanotechnology (Melbourne, 25-29 February 2008) Journal of Physics Condensed Matter. 21. DOI: 10.1088/0953-8984/21/14/140301  1
2009 Panduwinata D, Gale JD. A first principles investigation of lithium intercalation in TiO 2-B Journal of Materials Chemistry. 19: 3931-3940. DOI: 10.1039/B902683E  1
2009 Maslen E, Grice K, Gale JD, Hallmann C, Horsfield B. Crocetane: A potential marker of photic zone euxinia in thermally mature sediments and crude oils of Devonian age Organic Geochemistry. 40: 1-11. DOI: 10.1016/J.Orggeochem.2008.10.005  1
2008 Vinograd VL, Bosbach D, Winkler B, Gale JD. Subsolidus phase relations in Ca2Mo2O8-NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations. Physical Chemistry Chemical Physics : Pccp. 10: 3509-18. PMID 18548156 DOI: 10.1039/B801912F  1
2008 Piana S, Jones F, Taylor Z, Raiteri P, Gale JD. Exploring the role of ions and amino acids in directing the growth of minerals from solution Mineralogical Magazine. 72: 273-276. DOI: 10.1180/Minmag.2008.072.1.273  1
2008 Carter DJ, Gale JD, Delley B, Stampfl C. Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.115349  1
2008 Artacho E, Anglada E, Diéguez O, Gale JD, García A, Junquera J, Martin RM, Ordejón P, Pruneda JM, Sánchez-Portal D, Soler JM. The SIESTA method; Developments and applicability Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/6/064208  1
2008 Cankurtaran BO, Gale JD, Ford MJ. First principles calculations using density matrix divide-and-conquer within the SIESTA methodology Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/29/294208  1
2008 Bilić A, Gale JD. Chemisorption of molecular hydrogen on carbon nanotubes: A route to effective hydrogen storage? Journal of Physical Chemistry C. 112: 12568-12575. DOI: 10.1021/Jp802104N  1
2008 Jones F, Piana S, Gale JD. Understanding the kinetics of barium sulfate precipitation from water and water-methanol solutions Crystal Growth and Design. 8: 817-822. DOI: 10.1021/Cg070110I  1
2008 Bilić A, Gale JD. Simulation of proton diffusion in In-doped CaZrO3 Solid State Ionics. 179: 871-874. DOI: 10.1016/J.Ssi.2008.01.034  1
2008 Lowitzer S, Wilson DJ, Winkler B, Milman V, Gale JD. Defect properties of albite Physics and Chemistry of Minerals. 35: 129-135. DOI: 10.1007/s00269-007-0204-4  1
2008 Winkler B, Gale JD, Refson K, Wilson DJ, Milman V. The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite Physics and Chemistry of Minerals. 35: 25-35. DOI: 10.1007/s00269-007-0195-1  1
2008 Jalkanen KJ, Gale JD, Jalkanen GJ, McIntosh DF, El-Azhary AA, Jensen GM. Trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives : AAAA theoretical and experimental VA, VCD, Raman and ROA spectroscopic study Theoretical Chemistry Accounts. 119: 211-229. DOI: 10.1007/S00214-007-0391-6  1
2008 Jalkanen KJ, Gale JD, Lassen PR, Hemmingsen L, Rodarte A, Degtyarenko IM, Nieminen RM, Christensen SB, Knapp-Mohammady M, Suhai S. A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies Theoretical Chemistry Accounts. 119: 177-190. DOI: 10.1007/S00214-007-0390-7  1
2007 Lau TT, Först CJ, Lin X, Gale JD, Yip S, Van Vliet KJ. Many-body potential for point defect clusters in Fe-C alloys. Physical Review Letters. 98: 215501. PMID 17677783 DOI: 10.1103/Physrevlett.98.215501  1
2007 Houghton LA, Fell C, Whorwell PJ, Jones I, Sudworth DP, Gale JD. Effect of a second-generation α2δ ligand (pregabalin) on visceral sensation in hypersensitive patients with irritable bowel syndrome Gut. 56: 1218-1225. PMID 17446306 DOI: 10.1136/gut.2006.110858  1
2007 Vinograd VL, Juarez-Arellano EA, Lieb A, Knorr K, Schnick W, Gale JD, Winkler B. Coupled Al/Si and O/N order/disorder in BaYb[Si4–xAlxOxN7–x]sialon Zeitschrift Fur Kristallographie. DOI: 10.5282/Ubm/Epub.14465  1
2007 Vinograd VL, Juarez-Arellano EA, Lieb A, Knorr K, Schnick W, Gale JD, Winkler B. Coupled Al/Si and O/N order/disorder in BaYb[Si4-xAl xOxN7-x] sialon: Neutron powder diffraction and Monte Carlo simulations Zeitschrift Fur Kristallographie. 222: 402-415. DOI: 10.1524/Zkri.2007.222.8.402  1
2007 Vinograd VL, Perchuk LL, Gerya TV, Putnis A, Winkler B, Gale JD. Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites Petrology. 15: 427-440. DOI: 10.1134/S0869591107050013  1
2007 Gale JD, Rohl AL. An efficient technique for the prediction of solvent-dependent morphology: The COSMIC method Molecular Simulation. 33: 1237-1246. DOI: 10.1080/08927020701713902  1
2007 Piana S, Jones F, Gale JD. Aspartic acid as a crystal growth catalyst Crystengcomm. 9: 1187-1191. DOI: 10.1039/B708260F  1
2007 Blanchard M, Wright K, Gale JD, Catlow CRA. 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. DOI: 10.1021/Jp072468V  1
2007 Zhao M, Zhu ZH, Gale JD, Xia Y, Lu GQ. First-principles design of well-ordered silica nanotubes from silica monolayers and nanorings Journal of Physical Chemistry C. 111: 9652-9657. DOI: 10.1021/Jp070032+  1
2007 Bilić A, Gale JD. Proton mobility in the in-doped CaZrO3 perovskite oxide Chemistry of Materials. 19: 2842-2851. DOI: 10.1021/Cm070291B  1
2007 Vinograd VL, Burton BP, Gale JD, Allan NL, Winkler B. 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. DOI: 10.1016/J.Gca.2006.11.008  1
2007 Berry AJ, Walker AM, Hermann J, O'Neill HSC, Foran GJ, Gale JD. Titanium substitution mechanisms in forsterite Chemical Geology. 242: 176-186. DOI: 10.1016/J.Chemgeo.2007.03.010  1
2007 Vinograd VL, Gale JD, Winkler B. Thermodynamics of mixing in diopside-jadeite, CaMgSi2 O6-NaAlSi2O6, solid solution from static lattice energy calculations Physics and Chemistry of Minerals. 34: 713-725. DOI: 10.1007/S00269-007-0189-Z  1
2006 Carter DJ, Rohl AL, Gale JD. Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP). Journal of Chemical Theory and Computation. 2: 797-800. PMID 26626685 DOI: 10.1021/Ct060012W  1
2006 Piana S, Jones F, Gale JD. Assisted desolvation as a key kinetic step for crystal growth. Journal of the American Chemical Society. 128: 13568-74. PMID 17031971 DOI: 10.1021/Ja064706Q  1
2006 Skomurski FN, Ewing RC, Rohl AL, Gale JD, Becker U. Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100) American Mineralogist. 91: 1761-1772. DOI: 10.2138/Am.2006.2180  1
2006 Austen KF, Wright K, Slater B, Gale JD. Computational investigation into the adsorption of pollutants onto mineral surfaces: Arsenate and dolomite Materials Research Society Symposium Proceedings. 930: 60-65. DOI: 10.1557/Proc-0930-Jj05-04  1
2006 Ford MJ, Hoft RC, Gale JD, McDonagh AM. A new class of self-assembled monolayers on gold using an alkynyl group as a linker Proceedings of the 2006 International Conference On Nanoscience and Nanotechnology, Iconn. 645-648. DOI: 10.1109/ICONN.2006.340700  1
2006 Ford MJ, Hoft RC, Gale JD. Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory Molecular Simulation. 32: 1219-1225. DOI: 10.1080/08927020601052872  1
2006 Hoft RC, Gale JD, Ford MJ. Implementation of a Z-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption Molecular Simulation. 32: 595-600. DOI: 10.1080/08927020600900337  1
2006 Lowe JL, Rohl AL, Gale JD, Smith PG, Parkinson GM. Incorporation of impurity anions into DSP: Insights into structure and stability from computer modelling Molecular Simulation. 32: 35-44. DOI: 10.1080/08927020500529301  1
2006 Vinograd VL, Winkler B, Putnis A, Kroll H, Milman V, Gale JD, Fabrichnaya OB. Thermodynamics of pyrope-majorite, Mg3Al2Si 3O12-Mg4Si4O12, solid solution from atomistic model calculations Molecular Simulation. 32: 85-99. DOI: 10.1080/08927020500501599  1
2006 Devanathan R, Weber WJ, Singhal SC, Gale JD. Computer simulation of defects and oxygen transport in yttria-stabilized zirconia Solid State Ionics. 177: 1251-1258. DOI: 10.1016/J.Ssi.2006.06.030  1
2006 Gale JD. A periodic density functional study of the location of titanium within TS-1 Solid State Sciences. 8: 234-240. DOI: 10.1016/J.Solidstatesciences.2006.02.011  1
2006 Piana S, Gale JD. Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution Journal of Crystal Growth. 294: 46-52. DOI: 10.1016/J.Jcrysgro.2006.05.020  1
2006 Vinograd VL, Winkler B, Putnis A, Gale JD, Sluiter MHF. Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions Chemical Geology. 225: 304-313. DOI: 10.1016/J.Chemgeo.2005.08.023  1
2006 Vinograd VL, Winkler B, Wilson DJ, Putnis A, Gale JD. Monte Carlo simulation of mixing in Ca3Fe2 Ge3O12-Ca4Ge4O12 garnets and implications for the thermodynamic stability of pyrope-majorite solid solution Physics and Chemistry of Minerals. 33: 533-544. DOI: 10.1007/S00269-006-0099-5  1
2006 Pullen N, Gale JD. Inflammatory bowel disease Comprehensive Medicinal Chemistry Ii. 6: 613-642.  1
2006 Gale JD, Mori I. Emesis/prokinetic agents Comprehensive Medicinal Chemistry Ii. 6: 671-691.  1
2005 Austen KF, Wright K, Slater B, Gale JD. The interaction of dolomite surfaces with metal impurities: a computer simulation study. Physical Chemistry Chemical Physics : Pccp. 7: 4150-6. PMID 16474881 DOI: 10.1039/B510454H  1
2005 Piana S, Reyhani M, Gale JD. Simulating micrometre-scale crystal growth from solution. Nature. 438: 70-3. PMID 16267550 DOI: 10.1038/Nature04173  1
2005 Walker AM, Gale JD, Slater B, Wright K. Atomic scale modelling of the cores of dislocations in complex materials part 2: applications. Physical Chemistry Chemical Physics : Pccp. 7: 3235-42. PMID 16240037 DOI: 10.1039/B505716G  1
2005 Walker AM, Gale JD, Slater B, Wright K. Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology. Physical Chemistry Chemical Physics : Pccp. 7: 3227-34. PMID 16240036 DOI: 10.1039/B505612H  1
2005 Piana S, Gale JD. 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: 1975-82. PMID 15701033 DOI: 10.1021/Ja043395L  1
2005 Chiu ME, Slater B, Gale JD. Simulating the dissolution and growth of zeolite Beta C. Angewandte Chemie (International Ed. in English). 44: 1213-7. PMID 15635733 DOI: 10.1002/Anie.200461545  1
2005 Gale JD. GULP: Capabilities and prospects Zeitschrift Fur Kristallographie. 220: 552-554. DOI: 10.1524/Zkri.220.5.552.65070  1
2005 Hantsch U, Winkler B, Pickard CJ, Gale JD, Warren MC, Milman V, Mauri F. Theoretical investigation of moganite European Journal of Mineralogy. 17: 21-30. DOI: 10.1127/0935-1221/2005/0017-0021  1
2005 Paglia G, Rohl AL, Buckley CE, Gale JD. Determination of the structure of γ-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.224115  1
2005 Senyshyn A, Ehrenberg H, Vasylechko L, Gale JD, Bismayer U. Computational study of LnGaO 3 (Ln = La-Gd) perovskites Journal of Physics Condensed Matter. 17: 6217-6234. DOI: 10.1088/0953-8984/17/39/008  1
2005 Chantrenne P, Barrat JL, Blase X, Gale JD. An analytical model for the thermal conductivity of silicon nanostructures Journal of Applied Physics. 97. DOI: 10.1063/1.1898437  1
2005 Sastre G, Gale JD. Derivation of an interatomic potential for fluoride-containing microporous silicates and germanates Chemistry of Materials. 17: 730-740. DOI: 10.1021/Cm048406O  1
2005 Coombes DS, Catlow CRA, Gale JD, Rohl AL, Price SL. Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction Crystal Growth and Design. 5: 879-885. DOI: 10.1021/Cg049707D  1
2005 Hobbs C, Kantorovich L, Gale JD. An ab initio study of C60 adsorption on the Si(0 0 1) surface Surface Science. 591: 45-55. DOI: 10.1016/J.Susc.2005.06.038  1
2005 Blanchard M, Wright K, Gale JD. A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels Physics and Chemistry of Minerals. 32: 585-593. DOI: 10.1007/S00269-005-0036-Z  1
2005 Blanchard M, Wright K, Gale JD. Atomistic simulation of Mg2SiO4 and Mg2 GeO4 spinels: A new model Physics and Chemistry of Minerals. 32: 332-338. DOI: 10.1007/s00269-005-0001-x  1
2004 Banner KH, Cattaneo C, Le Net JL, Popovic A, Collins D, Gale JD. Macroscopic, microscopic and biochemical characterisation of spontaneous colitis in a transgenic mouse, deficient in the multiple drug resistance 1a gene. British Journal of Pharmacology. 143: 590-8. PMID 15466445 DOI: 10.1038/sj.bjp.0705982  1
2004 Walker AM, Slater B, Gale JD, Wright K. Predicting the structure of screw dislocations in nanoporous materials. Nature Materials. 3: 715-20. PMID 15359343 DOI: 10.1038/Nmat1213  1
2004 Foster AS, Gal AY, Gale JD, Lee YJ, Nieminen RM, Shluger AL. Interaction of silicon dangling bonds with insulating surfaces. Physical Review Letters. 92: 036101. PMID 14753889 DOI: 10.1103/Physrevlett.92.036101  1
2004 Woodley SM, Catlow CR, Battle PD, Gale JD. The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach. Chemical Communications (Cambridge, England). 22-3. PMID 14737313 DOI: 10.1039/B312526B  1
2004 Tuble SC, Anwar J, Gale JD. 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. PMID 14709107 DOI: 10.1021/Ja0356131  1
2004 Vinograd VL, Sluitter MHF, Winkler B, Putnis A, Hålenius U, Gale JD, Becker U. Thermodynamics of mixing and ordering in pyrope - Grossular solid solution Mineralogical Magazine. 68: 101-121. DOI: 10.1180/0026461046810174  1
2004 Ripalda JM, Gale JD, Jones TS. Hydrogen-bridge bonding on semiconductor surfaces: Density-functional calculations Physical Review B - Condensed Matter and Materials Physics. 70: 1-4. DOI: 10.1103/Physrevb.70.245314  1
2004 Chan JA, Montanari B, Gale JD, Bennington SM, Taylor JW, Harrison NM. Magnetic properties of polymerized C60: The influence of defects and hydrogen Physical Review B - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.041403  1
2004 Wright K, Gale JD. 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 - Condensed Matter and Materials Physics. 70. DOI: 10.1103/Physrevb.70.035211  1
2004 Woodley SM, Battle PD, Gale JD, Catlow CRA. Prediction of inorganic crystal framework structures. Part 1: Using a genetic algorithm and an indirect approach to exclusion zones Physical Chemistry Chemical Physics. 6: 1815-1822. DOI: 10.1039/b315066f  1
2004 Sastre G, Gale JD. Topological and geometrical characterization of zeotypes with a free software code called zeotsites: The case study of Germanium location in octadecasil Studies in Surface Science and Catalysis. 154: 1261-1266. DOI: 10.1016/S0167-2991(04)80637-2  1
2004 Slater B, Gale JD, Catlow CRA, Ohsuna T, Terasaki O. Surface structure determination of zeolites Studies in Surface Science and Catalysis. 154: 1197-1203. DOI: 10.1016/S0167-2991(04)80628-1  1
2004 Gale JD. Planewave pseudopotential modelling studies of zeolites Computer Modelling of Microporous Materials. 129-164. DOI: 10.1016/B978-012164137-5/50006-6  1
2004 Craig MS, Warren CM, Dove TM, Gale JD, Sanchez-Portal D, Ordejon P, Soler JM, Artacho E. Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling Physics and Chemistry of Minerals. 31: 12-21. DOI: 10.1007/S00269-002-0268-0  1
2004 Slater B, Gale JD, Catlow CRA, Ohsuna T, Terasaki O. Surface structure determination of zeolites Studies in Surface Science and Catalysis. 154: 1197-1203.  1
2003 Rohl AL, Wright K, Gale JD. Evidence from surface phonons for the (2 × 1) reconstruction of the 101̄4) surface of calcite from computer simulation American Mineralogist. 88: 921-925. DOI: 10.2138/Am-2003-5-622  1
2003 Foster AS, Gal AY, Airaksinen JM, Pakarinen OH, Lee YJ, Gale JD, Shluger AL, Nieminen RM. Towards chemical identification in atomic-resolution noncontact AFM imaging with silicon tips Physical Review B - Condensed Matter and Materials Physics. 68: 1954201-1954208. DOI: 10.1103/Physrevb.68.195420  1
2003 Foster AS, Pakarinen OH, Airaksinen JM, Gale JD, Nieminen RM. Simulating atomic force microscopy imaging of the ideal and defected TiO2 (110) surface Physical Review B - Condensed Matter and Materials Physics. 68: 1954101-1954108. DOI: 10.1103/Physrevb.68.195410  1
2003 Gastreich M, Gale JD, Marian CM. Charged-particle potential for boron nitrides, silicon nitrides, and borosilazane ceramics: Derivation of parameters and probing of capabilities Physical Review B - Condensed Matter and Materials Physics. 68: 941101-9411017. DOI: 10.1103/Physrevb.68.094110  1
2003 Ripalda JM, Khatiri A, Krzyzewski TJ, Gale JD, Jones TS. First-principles study of the interaction of hydrogen with GaAs(001) Physical Review B - Condensed Matter and Materials Physics. 68: 733111-733114. DOI: 10.1103/Physrevb.68.073311  1
2003 Gale JD, Rohl AL. The General Utility Lattice Program (GULP) Molecular Simulation. 29: 291-341. DOI: 10.1080/0892702031000104887  1
2003 Woodley SM, Gale JD, Battle PD, Richard C, Catlow A. Oxygen ion migration in orthorhombic LaMnO3-δ Journal of Chemical Physics. 119: 9737-9744. DOI: 10.1063/1.1615759  1
2003 Islam MS, Davies RA, Gale JD. Structural and Electronic Properties of the Layered LiNi 0.5Mn0.5O2 Lithium Battery Material Chemistry of Materials. 15: 4280-4286. DOI: 10.1021/Cm031098U  1
2003 Woodley SM, Battle PD, Gale JD, Catlow CRA. Computer-simulation study of the orthorhombic-hexagonal phase change in lanthanide manganates (LnMnO3) Chemistry of Materials. 15: 1669-1675. DOI: 10.1021/Cm021324K  1
2003 Sastre G, Gale JD. 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: 1788-1796. DOI: 10.1021/Cm021262Y  1
2003 Carter DJ, Rohl AL, Gale JD, Fogg AM, Gurney RW, Kahr B. Adsorption energetics of potassium sulfate dye inclusion crystals Journal of Molecular Structure. 647: 65-73. DOI: 10.1016/S0022-2860(02)00511-2  1
2003 Muscat J, Gale JD. First principles studies of the surface of galena PbS Geochimica Et Cosmochimica Acta. 67: 799-805. DOI: 10.1016/S0016-7037(02)00978-X  1
2003 Sastre G, Gale JD. A software tool for the topological and geometrical characterization of three-dimensional frameworks Computational Materials Science. 28: 77-84. DOI: 10.1016/J.Commatsci.2003.07.001  1
2003 Archer TD, Birse SEA, Dove MT, Redfern SAT, Gale JD, Cygan RT. An interatomic potential model for carbonates allowing for polarization effects Physics and Chemistry of Minerals. 30: 416-424. DOI: 10.1007/s00269-002-0269-z  1
2003 Gale JD, McClure KF, Pullen N. Chapter 15. Emerging opportunities for the treatment of inflammatory bowel disease Annual Reports in Medicinal Chemistry. 38: 141-152.  1
2003 Rohl AL, Wright K, Gale JD. Realistic modeling of complex surface processes 2003 Nanotechnology Conference and Trade Show - Nanotech 2003. 3: 227-230.  1
2002 Coombes DS, Catlow CR, Gale JD, Hardy MJ, Saunders MR. Theoretical and experimental investigations on the morphology of pharmaceutical crystals. Journal of Pharmaceutical Sciences. 91: 1652-8. PMID 12115826 DOI: 10.1002/Jps.10148  1
2002 Girard S, Gale JD, Mellot-Draznieks C, Férey G. Framework stability of nanoporous inorganic structures upon template extraction and calcination: a theoretical study of gallophosphate polymorphs. Journal of the American Chemical Society. 124: 1040-51. PMID 11829613 DOI: 10.1021/Ja011378F  1
2002 Grewal P, Wright PA, Edgar M, Gale JD, Cox PA. Modelling the structure and properties of aluminophosphonates Materials Research Society Symposium - Proceedings. 726: 33-38. DOI: 10.1557/Proc-726-Q2.5  1
2002 Gale JD, García A, Martin RM, Sánchez-Portal D. Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface Physical Review B - Condensed Matter and Materials Physics. 65: 814011-814014. DOI: 10.1103/Physrevb.65.081401  1
2002 Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordejón P, Sánchez-Portal D. The SIESTA method for ab initio order-N materials simulation Journal of Physics Condensed Matter. 14: 2745-2779. DOI: 10.1088/0953-8984/14/11/302  1
2002 Cygan RT, Wright K, Fisler DK, Gale JD, Slater B. Atomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion Molecular Simulation. 28: 475-495. DOI: 10.1080/08927020290030099  1
2002 Grey TJ, Nicholson D, Gale JD, Peterson BK. A simulation study of the adsorption of nitrogen in Ca-chabazite Applied Surface Science. 196: 105-114. DOI: 10.1016/S0169-4332(02)00042-9  1
2002 Swamy V, Muscat J, Gale JD, Harrison NM. 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. DOI: 10.1016/S0039-6028(01)01925-2  1
2002 Seddon JM, Gale JD. Thermodynamics and statistical mechanics Journal of Chemical Education. 79: 1075.  1
2001 Ogden MI, Rohl AL, Gale JD. An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures Chemical Communications. 1626-1627. PMID 12240414 DOI: 10.1039/B104193M  1
2001 Hytha M, Štich I, Gale JD, Terakura K, Payne MC. Thermodynamics of catalytic formation of dimethyl ether from methanol in acidic zeolites Chemistry - a European Journal. 7: 2521-2527. PMID 11465443 DOI: 10.1002/1521-3765(20010618)7:12<2521::Aid-Chem25210>3.0.Co;2-N  1
2001 Ferrari ES, Roberts KJ, Thomson GB, Gale JD, Catlow CRA. Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations Acta Crystallographica Section a: Foundations of Crystallography. 57: 264-271. PMID 11326111 DOI: 10.1107/S0108767300017955  1
2001 Gale JD. Simulating the crystal structures and properties of ionic materials from interatomic potentials Reviews in Mineralogy and Geochemistry. 42: 36-62. DOI: 10.2138/Rmg.2001.42.2  1
2001 Gale JD, O'Neill BT, Humphrey JM. Tachykinin NK1 receptor antagonists for the control of chemotherapy-induced nausea and vomiting Expert Opinion On Therapeutic Patents. 11: 1837-1847. DOI: 10.1517/13543776.11.12.1837  1
2001 Chartier A, Meis C, Gale JD. Computational study of Cs immobilization in the apatites Ca10(PO4)6F2, Ca4La6(SiO4)6F2 and Ca2La8(SiO4)6O2 Physical Review B - Condensed Matter and Materials Physics. 64: 851101-851109. DOI: 10.1103/Physrevb.64.085110  1
2001 Paglia G, Rohl AL, Buckley CE, Gale JD. A computational investigation of the structure of κ-alumina using interatomic potentials Journal of Materials Chemistry. 11: 3310-3316. DOI: 10.1039/B105664F  1
2001 Islam MS, Davies RA, Gale JD. Hop, skip or jump? Proton transport in the CaZrO3 perovskite oxide Chemical Communications. 661-662. DOI: 10.1039/B100960P  1
2001 Gale JD, Rohl AL, Milman V, Warren MC. An ab initio study of the structure and properties of aluminum hydroxide: Gibbsite and bayerite Journal of Physical Chemistry B. 105: 10236-10242. DOI: 10.1021/Jp011795E  1
2001 Woodley SM, Battle PD, Catlow CRA, Gale JD. Development of a new interatomic potential for the modeling of ligand field effects Journal of Physical Chemistry B. 105: 6824-6830. DOI: 10.1021/Jp010742U  1
2001 Durà-Vilà V, Gale JD. A first principles study of palladium clusters in gmelinite and their interaction with CO Journal of Physical Chemistry B. 105: 6158-6171. DOI: 10.1021/Jp004219B  1
2001 Girard S, Gale JD, Mellot-Draznieks C, Férey G. Derivation of interatomic potentials for gallophosphates from the GaPO4-quartz structure: Transferability study to gallosilicates and zeotype gallophosphates Chemistry of Materials. 13: 1732-1738. DOI: 10.1021/Cm001233S  1
2001 Payne MC, Hytha M, Štich I, Gale JD, Terakura K. First principles calculation of the free energy barrier for the reaction of methanol in a zeolite catalyst Microporous and Mesoporous Materials. 48: 375-381. DOI: 10.1016/S1387-1811(01)00360-2  1
2001 Grey TJ, Travis KP, Gale JD, Nicholson D. A comparative simulation study of the adsorption of nitrogen and methane in siliceous heulandite and chabazite Microporous and Mesoporous Materials. 48: 203-209. DOI: 10.1016/S1387-1811(01)00354-7  1
2001 Girard S, Gale JD, Mellot-Draznieks C, Férey G. 16-P-15 - Computational studies of the calcination of fluorinated gallo-phosphates: exploration of their template-free calcined forms Studies in Surface Science and Catalysis. 135: 267. DOI: 10.1016/S0167-2991(01)81577-9  1
2001 Swamy V, Gale JD, Dubrovinsky LS. Atomistic simulation of the crystal structures and bulk moduli of TiO2 polymorphs Journal of Physics and Chemistry of Solids. 62: 887-895. DOI: 10.1016/S0022-3697(00)00246-8  1
2001 Islam MS, Davies RA, Gale JD. Proton migration and defect interactions in the CaZrO3 orthorhombic perovskite: A quantum mechanical study Chemistry of Materials. 13: 2049-2055.  1
2001 Chartier A, Meis C, Gale JD. Computational study of Cs immobilization in the apatites Ca10(PO4)6F2, Ca4La6(SiO4)6F2 and Ca2La8(SiO4)6O2 Physical Review B - Condensed Matter and Materials Physics. 64: 851101-851109.  1
2000 Woodley SM, Catlow CRA, Gale JD, Battle PD. Development of a new force field for open shell ions: Application to modelling of LaMnO3 Chemical Communications. 1879-1880. DOI: 10.1039/B005802P  1
2000 Girard S, Draznieks CM, Gale JD, Férey G. A predictive computational study of AlPO4-14: crystal structure and framework stability of the template-free AlPO4-14 from its as-synthesised templated form Chemical Communications. 1161-1162. DOI: 10.1039/B003344H  1
2000 Grey T, Gale J, Nicholson D, Artacho E, Soler J. A computational exploration of cation locations in high- silica Ca-Chabazite Studies in Surface Science and Catalysis. 128: 89-98. DOI: 10.1016/S0167-2991(00)80012-9  1
2000 Williford RE, Armstrong TR, Gale JD. Chemical and thermal expansion of calcium-doped lanthanum chromite Journal of Solid State Chemistry. 149: 320-326. DOI: 10.1006/Jssc.1999.8533  1
1999 Woodley SM, Battle PD, Gale JD, Catlow CRA. The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation Physical Chemistry Chemical Physics. 1: 2535-2542. DOI: 10.1039/A901227C  1
1999 Štich I, Gale JD, Terakura K, Payne MC. Role of the zeolitic environment in catalytic activation of methanol Journal of the American Chemical Society. 121: 3292-3302. DOI: 10.1021/Ja983470Q  1
1999 Gale JD, Shah R, Payne MC, Stich I, Terakura K. Methanol in microporous materials from first principles Catalysis Today. 50: 525-532. DOI: 10.1016/S0920-5861(98)00487-8  1
1998 Sandré E, Payne MC, Gale JD. First principles location of the transition state for formation of dimethyl ether in a zeolite Chemical Communications. 2445-2446. DOI: 10.1039/A806437G  1
1998 Stich I, Gale JD, Terakura K, Payne MC. Dynamical observation of the catalytic activation of methanol in zeolites Chemical Physics Letters. 283: 402-408. DOI: 10.1016/S0009-2614(97)01398-5  1
1997 Puchin V, Gale J, Shluger A, Kotomin E, Gunster J, Brause M, Kempter. Atomic Structure of the (0001) Corundum Surface Materials Science Forum. 633-636. DOI: 10.4028/Www.Scientific.Net/Msf.239-241.633  0.01
1997 Telfer GB, Gale JD, Roberts KJ, Jackson RA, Wilde PJ, Meenan P. A Transferable Interatomic Potential for Alkali Chlorates and Bromates Acta Crystallographica Section A. 53: 415-420. DOI: 10.1107/S0108767397003097  1
1997 Pryde AKA, Hammonds KD, Dove MT, Heine V, Gale JD, Warren MC. Rigid Unit Modes and the negative thermal expansion in ZrW2O8 Phase Transitions. 61: 141-153. DOI: 10.1080/01411599708223734  1
1997 Shah R, Gale JD, Payne MC. The active sites of microporous solid acid catalysts Phase Transitions. 61: 67-81. DOI: 10.1080/01411599708223730  1
1997 Shah R, Gale JD, Payne MC. Comparing the acidities of zeolites and SAPOs from first principles Chemical Communications. 131-132. DOI: 10.1039/A605200B  1
1997 Shah R, Gale JD, Payne MC. In situ study of reactive intermediates of methanol in zeolites from first principles calculations Journal of Physical Chemistry B. 101: 4787-4797. DOI: 10.1021/Jp9639509  1
1997 Shah R, Payne MC, Gale JD. Acid-base catalysis in zeolites from first principles International Journal of Quantum Chemistry. 61: 393-398. DOI: 10.1002/(Sici)1097-461X(1997)61:3<393::Aid-Qua5>3.0.Co;2-R  1
1996 Shluger AL, Gale JD. One-Center Trapping Of The Holes In Alkali Halide Crystals Physical Review B. 54: 962-969. PMID 9985363 DOI: 10.1103/Physrevb.54.962  1
1996 Shah R, Payne MC, Lee MH, Gale JD. Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol Science. 271: 1395-1397. DOI: 10.1126/Science.271.5254.1395  1
1996 Pryde AKA, Hammonds KD, Dove MT, Heine V, Gale JD, Warren MC. Origin of the negative thermal expansion in ZrW2O8 and ZrV2O7 Journal of Physics Condensed Matter. 8: 10973-10982. DOI: 10.1088/0953-8984/8/50/023  1
1995 Catlow CRA, Bell RG, Gale JD, Lewis DW. Modelling of structure and reactivity in zeolites Studies in Surface Science and Catalysis. 97: 87-100. DOI: 10.1016/S0167-2991(06)81877-X  1
1994 Bush TS, Gale JD, Catlow CRA, Battle PD. Self-consistent interatomic potentials for the simulation of binary and ternary oxides Journal of Materials Chemistry. 4: 831-837. DOI: 10.1039/Jm9940400831  1
1992 Grimes RW, Gale JD. Predicted structures for Ti8C12 and Si8C12 dodecahedron molecules Journal of the Chemical Society, Chemical Communications. 1222-1224. DOI: 10.1039/C39920001222  1
1991 Gale JD, Catlow CRA, Cheetham AK. The interaction of methanol with Brønsted acid sites in ZSM-5 Journal of the Chemical Society, Chemical Communications. 178-179. DOI: 10.1039/C39910000178  1
1989 Cheetham AK, Gale JD, Nowak AK, Peterson BK, Pickett SD, Thomas JM. Computational-chemical assessments of well characterised uniform catalysts Faraday Discussions of the Chemical Society. 87: 79-90. DOI: 10.1039/Dc9898700079  1
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