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Journal articles:
  1. Aghajamali, A., C. de Tomas, I. Suarez-Martinez, and N. A. Marks. 2018 “Unphysical nucleation of diamond in the extended cutoff Tersoff potential.” Molecular Simulation, 44 (2). In press.
  2. Demichelis, R., N. A. Garcia, P. Raiteri, R. Innocenti Malini, C. L. Freeman, J. H. Harding, J. D. Gale. 2018 “Simulation of Calcium Phosphate Species in Aqueous Solution: Force Field Derivation”, Journal of Physical Chemistry B, 122, 1471-1483  DOI:10.1021/acs.jpcb.7b10697
  3. Cheng, Y., J.-P. Veder, L. Thomsen, S. Zhao, M. Saunders, R. Demichelis, C. Liu, R. De Marco, S. P. Jiang. 2018 “Electrochemically substituted metal phthalocyanines, e-MPc (M = Co, Ni), as highly active and selective catalysts for CO2 reduction”, Journal of Materials Chemistry A,   DOI: 10.1039/C7TA09208C
  4. 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 0C, 60 kbar) by ab initio molecular dynamics simulations”, Geochimica Cosmochimica Acta (accepted 13th Jan 2018)
  5. Söngen, H., B. Reischl, K. Miyata, R. Bechstein, P. Raiteri, A.L. Rohl, J.D. Gale, T. Fukuma, A. Kühnle, “Resolving point defects in the hydration structure of calcite (10.4) with three-dimensional atomic force microscopy”, Physical Review Letters, (accepted 2nd Feb 2018)


Journal articles:
  1. 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 J. D. Gale. 2017. “Predicting crystal growth via a unified kinetic three-dimensional partition model. Nature, 544 (7651): 456-459.
  2. 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
  3. 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.
  4. Warschkow, O., J. M. Bennett, J. A. Miwa, G. P. Lopinski, F. Rosei, D. R. McKenzie, and N. A. Marks. 2017. “Benzene and Pyridine on Silicon (001): A Trial Ground for Long-Range Corrections in Density Functional Theory.” Journal Of Physical Chemistry C, 121 (19): 10484-10500.
  5. de Tomas, C., I. Suarez-Martinez, F. Vallejos-Burgos, M. J. López, K. Kaneko, and N. A. Marks. 2017. “Structural prediction of graphitization and porosity in carbide-derived carbons. Carbon, 119: 1-9.
  6. 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.
  7. 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.
  8. 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 (43): 24025-24035.
  9. 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.
  10. 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.
  11. 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.
  12. Caporale, C., C. A. Bader, A. Sorvina, K. D. M. MaGee, B. W. Skelton, T. A. Gillam, P. J. Wright, P. Raiteri, S. Stagni, J. L. Morrison, S. E. Plush, D. A. Brooks, and M. Massi. 2017. “Investigating Intracellular Localisation and Cytotoxicity Trends for Neutral and Cationic Iridium Tetrazolato Complexes in Live Cells.” Chemistry – A European Journal, 23 (62): 15666-15679.
  13. Carter, D. J., P. Raiteri, K. R. Barnard, R. Gielink, M. Mocerino, B. W. Skelton, J. G. Vaughan, M. I. Ogden, and A. L. Rohl. 2017. “Difference Hirshfeld fingerprint plots: A tool for studying polymorphs.” CrystEngComm, 19 (16): 2207-2215.
  14. Seppä, J., B. R. Reischl, H. Sairanen, V. Korpelainen, H. Husu, M. Heinonen, P. Raiteri, A. L. Rohl, K. Nordlund, and A. Lassila. 2017. “Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities. Measurement Science and Technology, 28 (3): 034004-034004.
  15. Shtukenberg, A. G., Q. Zhu, D. J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polishchuk, A. Tkatchenko, A. R. Oganov, A. L. Rohl, M. E. Tuckerman, and B. Kahr. 2017. “Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.” Chemical Science, 8 (7): 4926-4940.
  16. Cullen, D. R., J. Pengon, R. Rattanajak, J. Chaplin, S. Kamchonwongpaisan, C. Massera, M. Mocerino, and A. L. Rohl. 2017. “Synthesis, Stereochemistry and Antiparasitic Activity of Derivatives of (4R)-4,6-Dihydroxy-N-methyl-1,2,3,4-tetrahydroisoquinoline. ChemistrySelect, 2 (5): 2006-2013.
Book chapters:
  1. R. Demichelis, P. Raiteri, J. D. Gale. “Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate”; Chapter 6 in: New perspectives on mineral nucleation and growth: From solution precursors to solid materials, pp 113-135, Springer.



Journal articles:
  1. 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.
  2. Drori, R., C. Li, C. Hu, P. Raiteri, A. L. Rohl, M. D. Ward, and B. Kahr. 2016. “A Supramolecular Ice Growth Inhibitor. Journal of the American Chemical Society, 138 (40): 13396-13401.
  3. Zhu, Q., A. G. Shtukenberg, D. J. Carter, T. Q. Yu, J. Yang, M. Chen, P. Raiteri, A. R. Oganov, B. Pokroy, I. Polishchuk, P. J. Bygrave, G. M. Day, A. L. Rohl, M. E. Tuckerman, and B. Kahr. 2016. “Resorcinol Crystallization from the Melt: A New Ambient Phase and New “Riddles”. Journal of the American Chemical Society, 138 (14): 4881-4889.
  4. Karousis, N., I. Suarez-Martinez, C. P. Ewels, and N. Tagmatarchis. 2016. “Structure, Properties, Functionalization, and Applications of Carbon Nanohorns. Chemical Reviews, 116 (8): 4850-4883.
  5. Olson, I. A., A. G. Shtukenberg, G. Hakobyan, A. L. Rohl, P. Raiteri, M. D. Ward, and B. Kahr. 2016. “Structure, Energetics, and Dynamics of Screw Dislocations in even n-Alkane Crystals. Journal of Physical Chemistry Letters, 7 (16): 3112-3117.
  6. R. Demichelis, M. De La Pierre, M. Mookherjee, C. M. Zicovich-Wilson, R. Orlando. “Serpentine polymorphism: a quantitative insight from first-principle calculations” CrystEngComm, 18, 4412-4419 DOI: 10.1039/C6CE00190D.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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. Journal of Physical Chemistry C, 120 (17): 9276-9281.
  12. 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.
  13. Fiorini, V., S. Zacchini, P. Raiteri, R. Mazzoni, V. Zanotti, M. Massi, and S. Stagni. 2016. “Negatively charged Ir(III) cyclometalated complexes containing a chelating bis-tetrazolato ligand: Synthesis, photophysics and the study of reactivity with electrophiles. Dalton Transactions, 45 (32): 12884-12896.
  14. Simpson, P. V., B. W. Skelton, P. Raiteri, and M. Massi. 2016. “Photophysical and Photochemical Studies of Tricarbonyl Rhenium(I) N-Heterocyclic Carbene Complexes Containing Azide and Triazolate Ligands. New Journal of Chemistry, 40 (7): 5797-5807.
  15. Tracey, J., K. Miyazawa, P. Spijker, K. Miyata, B. Reischl, F. Federici Canova, A. L. Rohl, T. Fukuma, and A. S. Foster. 2016. “Understanding 2D atomic resolution imaging of the calcite surface in water by frequency modulation atomic force microscopy.Nanotechnology, 27: 415709-415709.
  16. Vaughan, J., D. J. Carter, A. L. Rohl, M. I. Ogden, B. W. Skelton, P. V. Simpson, and D. H. Brown. 2016. “Silver(i), gold(i) and palladium(ii) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues. Dalton Transactions,  45 (4): 1484-1495.
  17. Harris, P. J. F., I. Suarez-Martinez, and N. A. Marks. 2016. “The structure of junctions between carbon nanotubes and graphene shells. Nanoscale, 8 (45): 18849-18854.
  18. de Tomas, C., I. Suarez-Martinez, and N. A. Marks. 2016. “Graphitization of amorphous carbons: A comparative study of interatomic potentials. Carbon, 109: 681-693.
  19. Vimalanathan, K., J. R. Gascooke, I. Suarez-Martinez, N. A. Marks, H. Kumari, C. J. Garvey, J. L. Atwood, W. D. Lawrance, and C. L. Raston. 2016. “Fluid dynamic lateral slicing of high tensile strength carbon nanotubes. Scientific Reports, 6: 1-6.
Book chapters:
  1. M. De La Pierre, R. Demichelis, R. Dovesi. “Vibrational Spectroscopy of Minerals through Ab Initio Methods”; Chapter 10 in: Molecular Modeling of Geochemical Reactions, pp 341-374, John Wiley & Sons, Ltd.
  2. 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.


Journal articles:
  1. 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 C, 119 (43): 24447-24458.
  2. Shtukenberg, A., L. Poloni, Z. Zhu, Z. An, M. Bhandari, P. Song, A. Rohl, B. Kahr, and M. Ward. 2015. “Dislocation-Actuated Growth and Inhibition of Hexagonal L-Cystine Crystallization at the Molecular Level. Crystal Growth & Design, 15: 921-934.
  3. 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
  4. 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.
  5. 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
  6. 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.
  7. R. Demichelis, M. Bruno, F. R. Massaro, M. Prencipe, M. De La Pierre, and F. Nestola. “First-Principle Modelling of Forsterite Surface Properties: Accuracy of Methods and Basis Sets.” Journal of Computational Chemistry, 36, 1439-1445  DOI: 10.1002/jcc.23941
  8. A. Erba, J. Maul, R. Demichelis, and R. Dovesi. “Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3.” Physical Chemistry Chemical Physics, 17, 11670-11677 DOI: 10.1039/C5CP01537E
  9. Werrett, M. V., P. J. Wright, P. V. Simpson, P. Raiteri, B. W. Skelton, S. Stagni, A. G. Buckley, P. J. Rigby, and M. Massi. 2015. “Rhenium tetrazolato complexes coordinated to thioalkyl-functionalised phenanthroline ligands: Synthesis, photophysical characterisation, and incubation in live HeLa cells. Dalton Transactions, 44 (47): 20636-20647.
  10. Christie, H. J., M. Robinson, D. L. Roach, D. K. Ross, I. Suarez-Martinez, and N. A. Marks. 2015. “Simulating radiation damage cascades in graphite. Carbon, 81 (1): 105-114.
Book chapters:
  1. 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.


Journal articles:
  1. Bunney, K., S. Freeman, M. I. Ogden, W. R. Richmond, A. L. Rohl, and F. Jones. 2014. “Effect of Lanthanum on the Crystal Growth of Barium Sulfate. Crystal Growth and Design, 14: 1650-1658.
  2. Xiao, W., C. Hu, D. J. Carter, S. Nichols, M. D. Ward, P. Raiteri, A. L. Rohl, and B. Kahr. 2014. “Structural Correspondence of Solution, Liquid Crystal, and Crystalline Phases of the Chromonic Mesogen Sunset Yellow. Crystal Growth and Design 14: 4166-4176.
  3. Carter, D. J., and A. L. Rohl. 2014. “van der Waals Corrected Density Functional Calculations of the Adsorption of Benzene on the Cu (111) Surface. Journal of Computation Chemistry, 35: 2263-2271.
  4. Vaughan, J. G., B. L. Reid, P. J. Wright, S. Ramchandani, B. W. Skelton, P. Raiteri, S. Muzzioli, D. H. Brown, S. Stagni, and M. Massi. 2014. “Photophysical and Photochemical Trends in Tricarbonyl Rhenium(I) N-Heterocyclic Carbene Complexes. Inorganic Chemistry, 53 (7): 3629-3641.
  5. 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.
  6. 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. Journal of Physical Chemistry C, 118: 27493-27501.
  7. Werrett, M. V., S. Muzzioli, P. J. Wright, A. Palazzi, P. Raiteri, S. Zacchini, M. Massi, and S. Stagni. 2014. “Proton-induced reversible modulation of the luminescent output of rhenium(i), iridium(iii), and ruthenium(ii) tetrazolate complexes. Inorganic Chemistry 53 (1): 229-243.
  8. 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.
  9. M. Bruno, F. R. Massaro, M. Prencipe, R. Demichelis, M. De La Pierre, and F. Nestola. “Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface.” Journal of Physical Chemistry C, 118, 2498-2506. DOI: 10.1021/jp409837d.
  10. R. T. DeVol, R. A. Metzler, L. Kabalah-Amitai, B. Pokroy, Y. Politi, A. Gal, L. Addadi, S. Weiner, Alejandro Fernandez-Martinez, R. Demichelis, J. D. Gale, J. Ihli, F. C. Meldrum, A. Z. Blonsky, C. E. Killian, C. B. Salling, A. T. Young, M. A. Marcus, A. Scholl, A. Doran, C. Jenkins, H. A. Bechtel, and P. U. P. A. Gilbert. “ Oxygen spectromicroscopy of calcium carbonate minerals and biominerals.” Journal of Physical Chemistry B, 118, 8448-8457 DOI: 10.1021/jp503700g.
  11. L. Maschio, R. Demichelis, R. Orlando, M. De La Pierre, A. Mahmoud, and R. Dovesi. “The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities.“ Journal of Raman Spectroscopy, 45, 710-715 DOI: 10.1002/jrs.4527
  12. 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.
  13. 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. Journal of Physical Chemistry C, 118: 7946-7953.
  14. 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.
  15. 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.
  16. 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.
  17. Adjizian, J. J., R. Leghrib, A. A. Koos, I. Suarez-Martinez, A. Crossley, P. Wagner, N. Grobert, E. Llobet, and C. P. Ewels. 2014. “Boron- and nitrogen-doped multi-wall carbon nanotubes for gas detection.Carbon, 66: 662-673.


Journal articles:
  1. 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.
  2. Robinson, M., I. Suarez-Martinez, and N. A. Marks. 2013. “Generalized method for constructing the atomic coordinates of nanotube caps. Physical Review B, 87 (15)
  3. Suarez-Martinez, I., J. Mittal, H. Allouche, M. Pacheco, M. Monthioux, M. Razafinimanana, and C. P. Ewels. 2013. “Fullerene attachment to sharp-angle nanocones mediated by covalent oxygen bridging.” Carbon, 54: 149-154.
  4. 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. Journal of Physical Chemistry C, 117 (34): 17814-17823.
  5. Raiteri, P., R. Demichelis, and J. Gale. 2013. “Development of Accurate Force Fields for the Simulation of Biomineralisation.Methods in Enzymology, 532: 3-23.
  6. 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.
  7. 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.
  8. 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.
  9. 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)
  10. 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)
  11. Demichelis, R., P. Raiteri, J. D. Gale, and R. Dovesi. 2013. “The Multiple Structures of Vaterite. Crystal Growth and Design, 13 (6): 2247-2251.
  12. 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.
  13. Marks, N. A., D. J. Carter, M. Sassi, A. L. Rohl, K. E. Sickafus, B. P. Uberuaga, and C. R. Stanek. 2013. “Chemical evolution via beta decay: a case study in strontium-90. Journal of Physics: Condensed Matter, 25
  14. Reid, B. L., S. B. Briggs, L. E. Karagiannidis, S. Muzzioli, P. Raiteri, M. E. Light, S. Stagni, P. Brulatti, P. A. Gale, M. I. Ogden, and M. Massi. 2013. “Blue emitting C2-symmetrical dibenzothiazolyl substituted pyrrole, furan and thiophene. Journal of Materials Chemistry C, 1: 2209-2216.
  15. Vaughan, J. G., B. L. Reid, S. Ramchandani, P. J. Wright, S. Muzzioli, B. W. Skelton, P. Raiteri, D. H. Brown, S. Stagni, and M. Massi. 2013. “The photochemistry of rhenium(I) tricarbonyl N-heterocyclic carbene complexes. Dalton Transactions, 42 (39): 14100-14114.
  16. Wright, P. J., M. G. Affleck, S. Muzzioli, B. W. Skelton, P. Raiteri, D. S. Silvester, S. Stagni, and M. Massi. 2013. “Ligand-induced structural, photophysical, and electrochemical variations in tricarbonyl rhenium(I) tetrazolato complexes. Organometallics, 32 (13): 3728-3737.
  17. Wright, P. J., S. Muzzioli, B. W. Skelton, P. Raiteri, J. Lee, G. Koutsantonis, D. S. Silvester, S. Stagni, and M. Massi. 2013. “One-step assembly of Re(I) tricarbonyl 2-pyridyltetrazolato metallacalix3arene with aqua emission and reversible three-electron oxidation. Dalton Transactions, 42 (23): 8188-8191.
  18. MaGee, K. D. M., P. J. Wright, S. Muzzioli, C. M. Siedlovskas, P. Raiteri, M. V. Baker, D. H. Brown, S. Stagni, and M. Massi. 2013. “Enhanced deep-blue emission from Pt(II) complexes bound to 2-pyridyltetrazolate and an ortho-xylene-linked bis(NHC)cyclophane.Dalton Transactions, 42 (12): 4233-4236.
  19. Adjizian, J. J., P. De Marco, I. Suarez-Martinez, A. A. El Mel, R. Snyders, R. Y. N. Gengler, P. Rudolf, X. Ke, G. Van Tendeloo, C. Bittencourt, and C. P. Ewels. 2013. “Platinum and palladium on carbon nanotubes: Experimental and theoretical studies. Chemical Physics Letters, 571: 44-48.
Book chapters:
  1. 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.


Journal articles:
  1. 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.
  2. Fairchild, B. A., S. Rubanov, D. W. M. Lau, M. Robinson, I. Suarez-Martinez, N. Marks, A. D. Greentree, D. McCulloch, and S. Prawer. 2012. “Mechanism for the Amorphisation of Diamond. Advanced Materials, 24: 2024-2029.
  3. 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.
  4. Suarez-Martinez, I., and N. A. Marks. 2012. “Amorphous carbon nanorods as a precursor for carbon nanotubes. Carbon, 50: 5441-5449.
  5. Spagnoli, D., and J. D. Gale. 2012. “Atomistic theory and simulation of the morphology and structure of ionic nanoparticles. Nanoscale, 4: 1051-1067.
  6. 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.
  7. 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.
  8. 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, 227: 503-513.
  9. 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.
  10. 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.
  11. Carter, D. J., B. Kahr, and A. L. Rohl. 2012. “Computational methodology for chirality determination in the Soai reaction by crystals: [gamma]-glycine. Theoretical Chemistry Accounts, 131 (2): 1-7.
  12. Carter, D. J., A. L. Rohl, A. Shtukenberg, S. Bian, C. Hu, L. Baylon, B. Kahr, H. Mineki, K. Abe, T. Kawasaki, and K. Soai. 2012. “Prediction of Soai Reaction Enantioselectivity Induced by Crystals of N-(2-Thienylcarbonyl)glycine. Crystal Growth and Design, 12: 2138-2145.
  13. Carter, D. J., and A. L. Rohl. 2012. “Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures. Journal of Chemical Theory and Computation, 8 (1): 281-289.
  14. Wright, P. J., S. Muzzioli, M. V. Werrett, P. Raiteri, B. W. Skelton, D. S. Silvester, S. Stagni, and M. Massi. 2012. “Synthesis, photophysical and electrochemical investigation of dinuclear tetrazolato-bridged rhenium complexes. Organometallics, 31: 7566-7578.
  15. S. Casassa, and R. Demichelis. “Relative Energy of Aluminum Hydroxides: The Role of Electron Correlation.” Journal of Physical Chemistry C, 116 (24): 13313-13321. DOI: 10.1021/jp300419t
  16. R. Demichelis, H. Suto, Y. Noel, H. Sogawa, T. Naoi, C. Koike, H. Chihara, N. Shimobayashi, M. Ferrabone, and R. Dovesi. “The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations.” Monthly Notices of the Royal Astronomical Society, 420 (1): 147-154. DOI: 10.1111/j.1365-2966.2011.20018.x
  17. Zobelli, A., V. Ivanovskaya, P. Wagner, I. Suarez-Martinez, A. Yaya, and C. P. Ewels. 2012. “A comparative study of density functional and density functional tight binding calculations of defects in graphene.Physica Status Solidi B Basic Research, 249 (2): 276-282.


Journal articles:
  1. 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)
  2. Melis, C., P. Raiteri, L. Colombo, and A. Mattoni. 2011. “Self-Assembling of Zinc Phthalocyanines on ZnO (101¯0) Surface through Multiple Time Scales. ACS Nano, 12: 9639-9647.
  3. Sperinck, S., P. Raiteri, N. Marks, and K. Wright. 2011. “Dehydroxylation of kaolinite to metakaolin—a molecular dynamics study. Journal of Materials Chemistry, 21: 2118-2125.
  4. Suarez-Martinez, I., and N. A. Marks. 2011. “Effect of microstructure on the thermal conductivity of disordered carbon. Applied Physics Letters, 99: 033101-33101.
  5. R. Demichelis, Y. Noël, P. Ugliengo, C. M. Zicovich-Wilson, and R. Dovesi. “Physico-Chemical Features of Aluminum Hydroxides As Modeled with 2 the Hybrid B3LYP Functional and Localized Basis Functions.” Journal of Physical Chemistry C, 115 (27): 13107-13134. DOI: 10.1021/jp200523x 
  6. R. Demichelis, Y. Noël, P. D’Arco, M. Rérat, C. M. Zicovich-Wilson, and R. Dovesi. “Properties of carbon nanotubes: an ab initio study using large Gaussian basis sets and various DFT functionals.” Journal of Physical Chemistry C, 115 (18): 8876-8885. DOI: 10.1021/jp110704x
  7. Hoang, T. A., H. M. Ang, and A. L. Rohl. 2011. “Investigation into the effects of phosphonic inhibitors on the formation of calcium sulfate scales. Desalination And Water Treatment, 29 (1-3): 294-301.
  8. Hoang, T. A., M. Ang, and A. L. Rohl. 2011. “Effects of Process Parameters on Gypsum Scale Formation in Pipes. Chemical Engineering & Technology, 34 (6): 1003-1009.
  9. Kahr, B., A. Shtukenberg, E. Gunn, D. J. Carter, and A. L. Rohl. 2011. “Controlling Mesoscale Crystal Helicity with Additives, Again. Crystal Growth and Design, 11: 2070-2073.
  10. Carter, D. J., and A. L. Rohl. 2011. “Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate.Journal of Chemical Theory and Computation, 7: 1604-1609.
  11. 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 S. Stagni. 2011. “Synthesis, Structural, and Photophysical Investigation of Diimine Triscarbonyl Re(I) Tetrazolato Complexes. Inorganic Chemistry, 50: 1229-1241.
  12. 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.
  13. 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)
  14. 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.
  15. 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.
  16. Eiserbeck, C., R. K. Nelson, K. Grice, J. Curiale, C. M. Reddy, and P. Raiteri. 2011. “Separation of 18[alpha](H)-, 18[beta](H)-oleanane and lupane by comprehensive two-dimensional gas chromatography.Journal of Chromatography A, 1218: 5549-5553.
  17. Casson, L. A., S. Muzzioli, P. Raiteri, B. W. Skelton, S. Stagni, M. Massi, and D. H. Brown. 2011. “N-Heterocyclic carbenes as pi*-acceptors in luminescent Re(i) triscarbonyl complexes. Dalton Transactions, 40 (44): 11960-11960.
  18. Yaya, A., C. P. Ewels, P. Wagner, I. Suarez-Martinez, A. G. Tekley, and L. R. Jensen. 2011. “Purification of single-walled carbon nanotubes. European Physical Journal Applied Physics, 54: 10401-10401.
  19. Wagner, P., C. P. Ewels, I. Suarez-Martinez, V. Guiot, S. F. J. Cox, J. S. Lord, and P. R. Briddon. 2011. “Behavior of hydrogen ions, atoms, and molecules in [alpha]-boron studied using density functional calculations. Physical Review B, 83 (2)
  20. Bittencourt, C., C. Navio, A. Nicolay, B. Ruelle, T. Godfroid, R. Snyders, J. F. Colomer, M. J. Lagos, X. Ke, G. Van Tendeloo, I. Suarez-Martinez, and C. P. Ewels. 2011. “Atomic Oxygen Functionalization of Vertically Aligned Carbon Nanotubes. Journal of Physical Chemistry C, 115 (42): 20412-20418.
  21. Heggie, M. I., I. Suarez-Martinez, C. Davidson, and G. Haffenden. 2011. “Buckle, ruck and tuck: A proposed new model for the response of graphite to neutron irradiation. Journal of Nuclear Materials, 413: 150-155.
  22. Yaya, A., C. P. Ewels, I. Suarez-Martinez, P. Wagner, S. Lefrant, A. Okotrub, L. Bulusheva, and P. R. Briddon. 2011. “Bromination of graphene and graphite. Physical Review, B 83 (4)


Journal articles:
  1. 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.
  2. 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.
  3. A. M. Ferrari, D. Szieberth, C. M. Zicovich-Wilson, and R. Demichelis.  “Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction.” Journal of Physical Chemistry Letters, 1: 2854-2857. DOI: 10.1021/jz101184f
  4. Y. Noël, P. D’Arco, R. Demichelis, C. M. Zicovich-Wilson, and R. Dovesi. “On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials.” Journal of Computation Chemistry, 31 (4): 855-862. DOI: 10.1002/jcc.21370
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. Karamertzanis, P. G., P. Raiteri, and A. Galindo. 2010. “The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration. Journal of Chemical Theory and Computation, 6: 1590-1607.
  10. 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.
  11. 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.
  12. 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 C, 114: 12535-12544.
  13. 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.
  14. 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.
  15. 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
  16. 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
  17. Uberuaga, B. P., C. Jiang, C. R. Stanek, K. E. Sickafus, N. A. Marks, D. J. Carter, and A. L. Rohl. 2010. “Implications of Transmutation on the Defect Chemistry in Crystalline Waste Forms. Nuclear Instruments and Methods in Physics Research B, 268: 3261-3264.
  18. Y. Noël, P. D’Arco, R. Demichelis, C. M. Zicovich-Wilson, and R. Dovesi. “On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials.” Journal of Computation Chemistry, 31 (4): 855-862. DOI: 10.1002/jcc.21370
  19. R. Demichelis, Y. Noël, P. D’Arco, L. Maschio, R. Orlando, and R. Dovesi.  “Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional.” Journal of Materials Chemistry, 20: 10417-10425. DOI: 10.1039/C0JM00771D
  20. A. Meyer, W. F. Perger, R. Demichelis, B. Civalleri, and R. Dovesi. “Magnetic Interactions in Ca3Fe2Ge3O12 and Ca3Cr2Ge3O12 Garnets. An ab initio All-Electron Quantum Mechanical Simulation.” International Journal of Quantum Chemistry, 110: 2192-2201. DOI: 10.1002/qua.22694
  21. R. Demichelis,  B. Civalleri, M. Ferrabone, and R. Dovesi.  “On the Performance of Eleven DFT Functionals in the Description of the Vibrational Properties of Aluminosilicates.” International Journal of Quantum Chemistry, 110: 406-415. DOI: 10.1002/qua.22301
  22. R. Demichelis,  B. Civalleri, P. D’Arco, and R. Dovesi. “Performance of 12 DFT Functionals in the Study of Crystal Systems: Al2SiO5 Orthosilicates and Al Hydroxides as a Case Study.” International Journal of Quantum Chemistry, 110: 2260-2273. DOI: 10.1002/qua.22574


Journal articles:
  1. Panduwinata, D., and J. D. Gale. 2009. “A first principles investigation of lithium intercalation in TiO2-B. Journal of Materials Chemistry, 19: 3931-3940.
  2. Cucinotta, C. S., G. Miceli, P. Raiteri, M. Krack, T. D. Kuehne, M. Bernasconi, and M. Parrinello. 2009. “Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study. Physical Review Letters, 103
  3. Bonomi, M., D. Branduardi, G. Bussi, C. Camilloni, D. Provasi, P. Raiteri, D. Donadio, F. Marinelli, F. Pietrucci, R. A. Broglia, and M. Parrinello. 2009. “PLUMED: a portable plugin for free-energy calculations with molecular dynamics. Computer Physics Communications, 180: 1961-1972.
  4. Hoang, T. A., H. M. Ang, and A. L. Rohl. 2009. “Effects of Organic Additives on Calcium Sulfate Scaling in Pipes.” Australian Journal of Chemistry, 62: 927-933.
  5. 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.
  6. Bilic, A., and J. D. Gale. 2009. “Ground state structure of BaZrO3: A comparative first-principles study. Physical Review B, 79
  7. 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.
  8. 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.
  9. Y. Noël, R. Demichelis, F. Pascale, P. Ugliengo, R. Orlando, and R. Dovesi. 2009. “Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum.” Physics and Chemistry of Minerals, 36 (1): 47-59. DOI: 10.1007/s00269-008-0257-z
  10. L. Valenzano, A. Meyer, R. Demichelis, B. Civalleri, and R. Dovesi. 2009. “Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine.” Physics and Chemistry of Minerals, 36: 415-420. DOI: 10.1007/s00269-009-0287-1
  11. P. D’Arco, Y. Noël, R. Demichelis, and R. Dovesi. “Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation.” Journal of Chemical Physics, 131: 204701-1-20701-7. DOI: 10.1063/1.3251791
  12. R.Demichelis, M. Catti, and R. Doversi. “Structure and Stability of the Al(OH)3 Polymorphs Doyleite and Nordstrandite: A Quantum Mechanical ab Initio Study with the CRYSTAL06 Code.” Journal of Physical Chemistry C, 113 (16): 6785-6791. DOI: 10.1021/jp810084c
  13. Suarez-Martinez, I., P. J. Higginbottom, and N. A. Marks. 2010. “Molecular dynamics simulations of the transformation of carbon peapods into double-walled carbon nanotubes. Carbon, 48: 3592-3598.


Journal articles:
  1. Donadio, D., R. Martonak, P. Raiteri, and M. Parrinello. 2008. “Influence of Temperature and Anisotropic Pressure on the Phase Transitions in a-Cristobalite. Physical Review Letters, 100
  2. Raiteri, P., G. Bussi, C. S. Cucinotta, A. Credi, J. F. Stoddart, and M. Parrinello. 2008. “Unravelling the Shuttling Mechanism in a Photoswitchable Multicomponent Bistable Rotaxane. Angewandte Chemie-International Edition, 47: 3536-3539.
  3. Jones, F., P. Jones, R. De Marco, B. Pejcic, and A. L. Rohl. 2008. “Understanding barium sulfate precipitation onto stainless steel.Applied Surface Science, 254: 3459-3468.
  4. Rohl, A. L., M. Moret, W. Kaminsky, K. Claborn, J. J. McKinnon, and B. Kahr. 2008. “Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone. Crystal Growth and Design, 8 (12): 4517-4525.
  5. Wood, P. A., D. Francis, W. G. Marshall, S. A. Moggach, S. Parsons, E. Pidcock, and A. L. Rohl. 2008. “A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations. CrystEngComm, 10: 1154-1166.
  6. Aschauer, U., F. Jones, W. R. Richmond, P. Bowen, A. L. Rohl, G. M. Parkinson, and H. Hofman. 2008. “Growth modification of hematite by phosphonate additives. Journal of Crystal Growth, 310: 688-698.
  7. Zykova-Timan, T., P. Raiteri, and M. Parrinello. 2008. “Investigating the Polymorphism in PR179: a Combined Crystal Structure Prediction and Metadynamics Study. Journal of Physical Chemistry B, 112: 13231-13237.
  8. 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.
  9. Karamertzanis, P. G., P. Raiteri, M. Parrinello, M. Leslie, and S. L. Price. 2008. “The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction.Journal of Physical Chemistry B, 112: 4298-4308.
  10. 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
  11. 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 J. M. Soler. 2008. “The SIESTA method; developments and applicability. Journal of Physics: Condensed Matter, 20: 1-6.
  12. 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.
  13. 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.
  14. 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.
  15. Bilic, A., and J. D. Gale. 2008. “Simulation of proton diffusion in In-doped CaZrO3. Solid State Ionics, 179: 871-874.
  16. 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.
  17. 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.
  18. 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
  19. R. Demichelis, B. Civalleri, Y. Noël, A. Meyer, and R. Dovesi. “Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code.” Chemical Physics Letters, 465 (4-6): 220-225. DOI: 10.1016/j.cplett.2008.09.070
  20. 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, 119: 211-229.
  21. 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,  119: 177-190.


Journal articles:
  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. Piana, S., F. Jones, and J. D. Gale. 2007. “Aspartic acid as a crystal growth catalyst. CrystEngComm, 9: 1187-1191.
  7. Bilic, A., and J. D. Gale. 2007. “Proton Mobility in the In-Doped CaZrO3 Perovskite Oxide. Chemistry of Materials, 19: 2842-2851.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. Jones, F., P. Jones, M. I. Ogden, W. R. Richmond, A. L. Rohl, and M. Saunders. 2007. “The interaction of EDTA with barium sulfate.Journal of Colloid and Interface Science, 316: 553-561.
  14. Carter, D. J., M. I. Ogden, and A. L. Rohl. 2007. “Mechanisms of Dye Incorporation into Potassium Sulfate: Computational and Experimental Studies. Journal of Physical Chemistry C, 111: 9283-9289.
  15. Hoang, T., H. M. Ang, and A. Rohl. 2007. “Effects of temperature on the scaling of calcium sulphate in pipes. Powder Technology, 179: 31-37.
  16. R. Demichelis, Y. Noël, B. Civalleri, C. Roetti, M. Ferrero, and R. Dovesi. “The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code.” Journal of Physical Chemistry B, 111 (31): 9337-9346. DOI: 10.1021/jp072501d


Journal articles:
  1. 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.
  2. Benedict, J. B., D. E. Cohen, S. Lovell, A. L. Rohl, and B. Kahr. 2006. “What is Syncrystallization? States of the pH Indicator Methyl red in Crystals of Phthalic Acid.” Journal of the American Chemical Society128: 5548-5559.
  3. 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.
  4. Jones, F., A. Oliveira, A. L. Rohl, M. I. Ogden, and G. M. Parkinson. 2006. “Understanding the mechanism by which nitrilotriacetic acid interacts with precipitating barium sulfate.” CrystEngComm 8: 869-876.
  5. 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.
  6. Gale, J. D. 2006. “A periodic density functional study of the location of titanium within TS-1.” Solid State Sciences 8: 234-240.
  7. 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 Simulation32 (1): 35-44.
  8. 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.
  9. 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.
  10. 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 Minerals33: 533-544.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. Jones, F., W. R. Richmond, and A. L. Rohl. 2006. “Molecular modeling of phosphonate molecules onto barium sulfate terraced surfaces.”Journal of Physical Chemistry B 110 (14): 7414-7424.
  16. Hoang, T. A., A. L. Rohl, M. I. Jeffrey, and H. M. Ang. 2006. “A Study of Gypsum Scale Formation using Quartz Crystal Microbalance.”Developments in Chemical Engineering and Mineral Processing 14 (1/2): 313-321.
  17. Jones, F., W. R. Richmond, and A. L. Rohl. 2006. “Molecular Modeling of Phosphonate Molecules onto Barium Sulfate Terraced Surfaces.Journal of Physical Chemistry B 110: 7414-7424.
  18. Kahr, B., B. Chittenden, and A. Rohl. 2006. “Robert Boyle’s Chiral Crystal Chemistry: Computational Re-evaluation of Enantioselective Adsorption on Quartz. Chirality 18 (2): 127-133.
  19. Talbi, D., G. S. Chandler, and A. L. Rohl. 2006. “The interstellar gas-phase formation of CO2 – Assisted or not by water molecules?.Chemical Physics 320: 214-228.


Journal articles:
  1. Piana, S., M. Reyhani, and J. D. Gale. 2005. “Simulating micrometre-scale crystal growth from solution. Nature 438: 70-73.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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
  7. 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.
  8. 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
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. Gale, J. D. 2005. “GULP: Capabilities and prospects. Zeitschrift Fur Kristallographie 220: 552-554.
  15. 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.
  16. 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.
  17. Richmond, W. R., G. M. Parkinson, F. Jones, M. I. Ogden, A. Oliveira, M. Reyhani, and A. L. Rohl. 2005. “Linking Additive Structures to Nanoparticle Properties. Journal of Metastable and Nanocrystalline Materials 23: 51-54.
  18. Jones, F., M. I. Ogden, G. M. Parkinson, and A. L. Rohl. 2005. “Comparison of the effect inhibitors have on an isostructural pair of salts. CrystEngComm 7: 320-323.
  19. Jones, F., and A. L. Rohl. 2005. “Empirical molecular modelling of crystal growth modifiers. Molecular Simulation 31: 393-398.
  20. Fleming, S. D., J. R. Morton, A. L. Rohl, and C. B. Ward. 2005. “Interatomic Potentials for Simulating MnO2 Polymorphs. Molecular Simulation 31: 25-32.
Book chapters:
  1. Gale, J. 2005. “Interatomic Potential Models for Ionic Materials.” InHandbook of Materials Modeling Netherlands: Springer.
  2. 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.