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.

Cheng, Y., A. Memar, M. Saunders, J. Pan, C. Liu, J. D. Gale, R. Demichelis, P. Shen, and S. Jiang. 2016.“Dye functionalized carbon nanotubes for photoelectrochemical water splitting-role of inner tubes.”Journal of Materials Chemistry A 4 (7): 2473-2483. Bristow, J., K. Svane, D. Tiana, J. 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. Pigott, J., K. V. Wright, J. D. Gale, and W. Panero. 2015.“Calculation of the energetics of water incorporation in majorite garnet.”American Mineralogist 100: 1065-1075. Cheng, Y., C. Xu, L. Jia, J. D. 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. Acero, P., K. 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. Raiteri, P., R. Demichelis, and J. D. Gale. 2015.“Thermodynamically Consistent Force Field for Molecular Dynamics Simulations of Alkaline-Earth Carbonates and Their Aqueous Speciation.”Journal of Physical Chemistry C 119 (43): 24447-24458. Bilic, A., J. D. Gale, A. Gibson, N. Wilson, and K. McGregor. 2015.“Prediction of novel alloy phases of Al with Sc or Ta.”Scientific Reports 5. Carlson, W. D., J. D. Gale, and K. V. Wright. 2014.“Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation.”American Mineralogist 99 (5-6): 1022-1034. Gebauer, D., M. Kellermeier, J. D. Gale, L. Bergstrom, and H. Colfen. 2014.“Pre-nucleation clusters as solute precursors in crystallisation.”Chemical Society Reviews 43 (7): 2348-2371. Heberling, F., V. L. Vinograd, . 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. 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. 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. 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. 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. 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. DeVol, R. T., R. A. Metzler, L. Kabalah-Amitai, B. Pokroy, Y. Politi, A. Gal, L. Addadi, S. Weiner, A. Fernandez-Martinez, R. Demichelis et al. 2014.“Oxygen Spectroscopy and Polarization-Dependent Imaging Contrast (PIC)-Mapping of Calcium Carbonate Minerals and Biominerals.”The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118: 8449-8457. Stack, A., J. Bracco, P. Raiteri, S. Higgins, and J. D. Gale. 2014.“Atomic-scale to mesoscale simulation of mineral growth and dissolution reactions.” In 247th National Spring Meeting of the American-Chemical-Society (ACS): AMER CHEMICAL SOC. Raiteri, P., C. Knight, G. Voth, and J. D. Gale. 2014.“Simulation of proton exchange at the mineral water interface.” In 247th National Spring Meeting of the American-Chemical-Society (ACS): AMER CHEMICAL SOC.