Skip to content
Curtin University
Nanochemistry Research Institute

Recent Publications

[ 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 1997 - 2004 ]

2012

  • D. Spagnoli and J.D. Gale, "Atomistic theory and simulation of the morphology and structure of ionic nanoparticles", Nanoscale, 4, 1051-1067 (2012)
  • A.G. Stack, P. Raiteri and J.D. Gale, "Accurate rates of the complex mechanisms for growth and dissolution of minerals using a combination of rare-event theories", J. Am. Chem. Soc., 134, 11-14 (2012)
  • R. Demichelis, P. Raiteri, J.D. Gale and R. Dovesi, "A new structural model for disorder in vaterite from first-principles calculations", CrystEngComm, 14, 44-47 (2012)
  • Z.E. Hughes and J.D. Gale, "Molecular dynamics simulations of the interactions of potential foulant molecules and a reverse osmosis membrane", J. Mater. Chem., 22, 175-184 (2012)

2011

  • R. Demichelis, P. Raiteri, J.D. Gale, D. Quigley and D. Gebauer, "Stable prenucleation mineral clusters are liquid-like ionic polymers", Nature Comm., 2:590 doi: 10.1038/ncomms1604 (2011)
  • A. Bilic, J.D. Gale and S. Sanvito, "From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport", Phys. Rev. B., 84, 205436 (2011)
  • L. Glasser, H. D. B.Jenkins, Ambient isobaric heat capacities, C p, m, for ionic solids and liquids: An application of volume-based thermodynamics (VBT). Inorg. Chem. 50 (17), 8565-8569 10.1021/ic201093p (2011)
  • A. Ciccioli, L. Glasser, Complexities of one-component phase diagrams. J. Chem. Educ. 88 (5), 586-591 (2011)
  • L. Glasser, Thermodynamics of condensed phases: Formula unit volume, Vm, and the determination of the number of formula units, Z, in a crystallographic unit cell. J. Chem. Educ. 88 (5), 581-585 (2011)
  • L. Glasser, H. D. B. Jenkins, Volume-based thermodynamics: A prescription for its application and usage in approximation and prediction of thermodynamic data. J. Chem. Eng. Data 56 (4), 874-880 (2011)
  • S. Basavaraj, H. A. E. Benson, C. Cruickshank, D. H. Brown and Y. Chen, Rapid Commun. Mass Spectrom., 25, 1543-1551 (2011)
  • A. Baynton, B. D. Chandler, F. Jones, G. Nealon, M. I. Ogden, T. Radomirovic, G. K. H. Shimizu and J. M. Taylor, CrystEngComm, 13, 1090-1095 (2011)
  • A. Baynton, T. Radomirovic, M. I. Ogden, C. L. Raston, W. R. Richmond and F. Jones, CrystEngComm, 13, 109-112 (2011)
  • V. Beni, G. Collins and D. W. M. Arrigan, Anal. Chim. Acta, 699, 127-133 (2011)
  • Z. Cai, J. Teng, Z. Xiong, Y. Li, Q. Li, X. Lu and X. S. Zhao, Langmuir, 27, 5157-5164 (2011)
  • D. J. Carter, N. A. Marks, O. Warschkow and D. R. McKenzie, Nanotechnology, 22 (2011)
  • C. J. Collins, J. Strutwolf and D. W. M. Arrigan, Electrophoresis, 32, 844-849 (2011)
  • K. Dawson, J. Strutwolf, K. P. Rodgers, G. Herzog, D. W. M. Arrigan, A. J. Quinn and A. O'Riordan, Anal. Chem., 83, 5535-5540 (2011)
  • C. R. Driscoll, B. L. Reid, M. J. McIldowie, S. Muzzioli, G. L. Nealon, B. W. Skelton, S. Stagni, D. H. Brown, M. Massi and M. I. Ogden, Chem. Commun., 47, 3876-3878 (2011)
  • C. Eiserbeck, R. K. Nelson, K. Grice, J. Curiale, C. M. Reddy and P. Raiteri, J. Chromatogr. A, 1218, 5549-5553 (2011)
  • C. Y. Goh, T. Becker, D. H. Brown, B. W. Skelton, F. Jones, M. Mocerino and M. I. Ogden, Chem. Commun., 47, 6057-6059 (2011)
  • G. Herzog, M.-T. Nolan and D. W. M. Arrigan, Electrochem. Commun., 13, 723-725 (2011)
  • J. Li, W. Zheng, Y. Zheng and X. Lou, Science China - Life Sciences, 54, 366-371 (2011)
  • Z. X. Meng, X. X. Xu, W. Zheng, H. M. Zhou, L. Li, Y. F. Zheng and X. Lou, Colloids and Surfaces B - Biointerfaces, 84, 97-102 (2011)
  • T. Radomirovic, M. I. Ogden and F. Jones, J. Cryst. Growth, 321, 78-84 (2011)
  • M. D. Scanlon and D. W. M. Arrigan, Electroanalysis, 23, 1023-1028 (2011)
  • D. S. Silvester and D. W. M. Arrigan, Electrochem. Commun.,  13, 477-479 (2011)
  • P. V. Simpson, B. W. Skelton, D. H. Brown and M. V. Baker, Eur. J. Inorg. Chem., 1937-1952 (2011)
  • S. Sperinck, P. Raiteri, N. Marks and K. Wright, J. Mater. Chem., 21, 2118-2125 (2011)
  • F. Su, C. K. Poh, J. S. Chen, G. Xu, D. Wang, Q. Li, J. Lin and X. W. Lou, Energy & Environmental Science, 4, 717-724 (2011)
  • Y. Wan, Z. Cai, Q. Li and X. S. Zhao, Applied Physics a-Materials Science & Processing, 102, 373-377 (2011)
  • X. X. Xu, J. X. Zhang, F. Guo, W. Zheng, H. M. Zhou, B. L. Wang, Y. F. Zheng, Y. B. Wang, Y. Cheng, X. Lou and B. Z. Jang, Colloids and Surfaces B - Biointerfaces, 84, 427-432 (2011)
  • C. M. Zammit, L. A. Mutch, H. R. Watling and E. L. J. Watkin, Hydrometallurgy,  108, 87-92 (2011)
  • L. Zhang, Q. Li, S. Liu, M. Ang, M. O. Tade and H.-C. Gu, Adv. Powder Technol., 22, 532-536 (2011)
  • P. Raiteri, J.D. Gale and G. Bussi, "Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach", J. Phys. Cond. Matter, 23, 334213 (2011)
  • Z.E. Hughes, L. Carrington, P. Raiteri and J.D. Gale, “A computational investigation into the suitability of purely siliceous zeolites as reverse osmosis membranes”, J. Phys. Chem. C, 115, 4063-4075 (2011)
  • M.V. Werrett, 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, “Synthesis, structural, and photophysical investigation of diimine triscarbonyl Re(I) tetrazolato complexes”, Inorg. Chem., 50, 1229-1241 (2011)

2010

  • H.D.B Jenkins, J. Lee and L. Glasser, Volume-based thermoelasticity: Consequences of the (Near) proportionality of isothermal compressibility to formula-unit volume. Inorg. Chem. 49 (21), 9978-9984.(2010)
  • H.D.B Jenkins, L. Glasser and J. F. Liebman, The thermodynamic hydrate difference rule (HDR) applied to salts of carbon-containing oxyacid salts and their hydrates: Materials at the inorganic - Organic interface. J. Chem. Eng. Data 55 (10), 4369-4371. (2010)
  • H.D.B Jenkins and L. Glasser, Thermodynamic difference rules: A prescription for their application and usage to approximate thermodynamic data. J. Chem. Eng. Data 55 (10), 4231-4238.(2010)
  • P. Raiteri and J.D. Gale, “Water is the Key to Non-Classical Nucleation of Amorphous Calcium Carbonate”, J. Am. Chem. Soc., 132, 17623-17634 (2010)
  • F. Zhang, A.M. Walker, K. Wright and J.D. Gale, “Defects and dislocations in MgO: Atomic scale models of impurity segregation and fast pipe diffusion”, J. Mater. Chem., 20, 10445 (2010)
  • A. Walker, B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Cora, C. Zicovich-Wilson, G. Roman, J.M. Soler and J.D. Gale, “Flexibility in a metal-organic framework material controlled by weak dispersion forces: The bistability of MIL-53(Al)”, Angew. Chim Int. Ed., 49, 7501-7503 (2010)
  • R. Devanathan, W.J. Weber and J.D. Gale, “Radiation tolerance of ceramics – insights from atomistic simulation of damage accumulation in pyrochlores”, Energy Environ. Sci., 3, 1551-1559 (2010)
  • VL Vinograd, OG Safonov, DJ Wilson, LL Perchuck, L Bindi, JD Gale, B Winkler (2010), “Atomistic model of diopside-K-jadeite (CaMgSi2O6-KAlSi2O6) solid solution”, Petrology, 18, pp 447-459.
  • SM Paterson, DH Brown, TV Chirila, I Keen, AK Whittaker, MV Baker (2010), “The synthesis of water-soluble PHEMA via ARGET ATRP in protic media”, Journal of Polymer Science: Part A: Polymer Chemistry, 48, pp 4084-4092.
  • C Merten, KJ Jalkanen, VC Weiss, A Hartwig (2010) “Vibrational circular dichroism of 3-(trifluoroacetyl)-camphor and its interaction with chiral amines”, Chirality, 22, pp 772-777.
  • M Mcildowie, MN Gandy, BW Skelton, JM Brotchie, GA Koutsantonis, MA Spackman, MJ Piggott (2010) “Physical and crystallographic characterization of the mGlu5 antagonist MTEP and its monohydrochloride”, Journal of Pharmaceutical Sciences, 99, pp 234-246.
  • E Patton, DH Brown, SW Lewis (2010) “Detection of latent fingermarks on thermal printer paper by dry contact with 1,2-indanedione”, Analytical Methods, 2, pp 631-637.
  • Z.E. Hughes and J.D. Gale, “A computational investigation of the properties of a reverse osmosis membrane”, J. Mater. Chem. 20, 7788-7799 (2010)
  • B. Devine, I. Jang, T. Kemper, D. Lee, J.D. Gale, N. Iordanova and S.B. Sinnott, “Multilevel computational analysis of flurocarbon polyatomic deposition on diamond”, J. Phys. Chem. C, 114, 12535-12544 (2010)
  • F Jones, MI Ogden (2010), "Controlling crystal growth with modifiers" invited review article to CrystEngComm, (DOI: 10.1039/B918849E).
  • MJ McIldowie, M Mocerino, MI Ogden (2010), "A brief review of Cn-symmetric calixarenes and resorcinarenes", Supramolecular Chemistry, 22, pp 13-39.
  • KV Wright, JD Gale (2010), "A first principles study of the distribution of iron in sphalerite", Geochimica et Cosmochimica Acta, 74, pp 3514-3520.
  • J Jiang, Y Zhang, WR Richmond, H Wang (2010), "Processing technologies for gold-telluride ores", International Journal of Minerals, Metallurgy and Materials, 17, 1-10.
  • PG Karamertzanis, P Raiteri, A Galindo (2010), "The use of anisotropic potentials in modeling water and free energies of hydration", Journal of Chemical Theory and Computation, 6, pp 1590-1607.
  • U Aschauer, D Spagnoli, P Bowen, SC Parker (2010), "Growth modification of seeded calcite using carboxylic acids: atomistic simulations", Journal of Colloid and Interface Science, 346, pp 226-231.
  • L Swann, SL Forbes, SW Lewis (2010), "A capillary electrophoresis method for the determination of selected biogenic amines and amino acids in mammalian decomposition fluid", Talanta, 81, pp 1697-1702.
  • JD Gale, KV Wright (2010), "Lattice dynamics from force-fields as a technique for mineral physics", Reviews in Mineralogy and Geochemistry, 71, pp 391-411.
  • L Glasser (2010), Volume-based thermoelasticity: compressibility of inorganic solids, Inorganic Chemistry, 49, pp 3424-3427.
  • L Glasser (2010), Volume-based thermoelasticity: compressibility of Mineral–Structured Materials, J. Phys. Chem. C, 114, pp 11248-51.
  • A Bilic, Z Crljen, B Gumhalter, JD Gale, I Rungger, S Sanvito (2010), "Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence", Physical Review B, 81, pp 1551011-1551018.
  • P Raiteri, JD Gale, D Quigley, PM 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, 114, pp 5997-6010.
  • MV Baker, DH Brown, RA Haque, BW Skelton, AH White (2010), "A new binding geometry for an ortho-xylylene-linked bis(NHC)cyclophane: a ruthenium(II) complex with a chelating (g1-NHC)2:g6-arene ligand", Dalton Transactions, 39, pp 70-72.
  • D Spagnoli, K Refson, KV Wright, JD Gale (2010), "Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite", Physical Review B, 81, pp 0941061-0941069.
  • L Swann, GE Chidlow, S Forbes, SW Lewis (2010), "Preliminary studies into the characterization of chemical markers of decomposition for geoforensics", Journal of Forensic Sciences, 55, pp 308-314.
  • DS Silvester, E Grygolowicz-Pawlak, E Bakker (2010), "Assessing ion-exchange properties and purity of lipophilic electrolytes by potentiometry and spectrophotometry", Electrochemistry Communications, 12, pp 110-113.
  • F Zhang, AR Organov (2010), "Iron silicides at pressures of the Earth‘s inner core", Geophysical Research Letters, 37, pp 1-4.
  • G Herzog, A Roger, D Sheehan, DWM Arrigan (2010), "Ion-transfer voltammetric behavior of protein digests at liquid|liquid interfaces", Analytical Chemistry, 82, pp 258-264.

2009

  • L Glasser (2009) Equations of state and phase diagrams of ammonia. J. Chem. Educ. , 86 (12), 1457-1458.
  • L Glasser (2009) "Systematic thermodynamics of magnéli-phase and other metal oxides", Inorganic Chemistry, 48, pp 10289-10294.
  • S Wang, SM Mahali, A McGuiness, X Lou (2009) "Mathematical models for estimating effective diffusion parameters of spherical drug delivery devices", Theoretical Chemistry Accounts, 125, no page numbers.
  • A Budi, DJ Henry, JD Gale, I Yarovsky (2009) "Comparison of embedded atom method potentials for small aluminium cluster simulations", Journal of Physics: Condensed Matter, 21, pp 1-12.
  • A Bilic, JD Gale (2009) "Ground state structure of BaZrO3: a comparative first-principles study", Physical Review B, 79, pp 1741071-1741079.
  • M Bonomi, D Branduardi, G Bussi, C Camilloni, D Provasi, P Raiteri, D Donadio, F Marinelli, F Pietrucci, RA Broglia, M Parrinello (2009) "PLUMED: a portable plugin for free-energy calculators with molecular dynamics", Computer Physics Communications, 180, pp 1961-1972.
  • MV Baker, DH Brown, RA Haque, BW Skelton, AH White (2009) "Silver(I) and mercury(II) complexes of meta- and para-xylyl linked bis (imidazol-2-ylidenes)", Journal of Inclusion Phenomena and Macrocyclic Chemistry, 65, pp 97-109.
  • K Dudek, F Jones, T Radomirovic, P Smith (2009) "The effect of anatase, rutile and sodium titanate on the dissolution of boehmite and gibbsite at 90 degrees", International Journal of Mineral Processing, 93, pp 135-140.
  • D Spagnoli, B Gilbert, GA Waychunas, JF Banfield (2009) "Prediction of the effects of size and morphology on the structure of water around hermatite nanoparticles", Geochemica Et Cosmochimica Acta, 73, pp 4023-4033.
  • JG Hockridge, F Jones, M Loan, WR Richmond (2009) "An electron microscopy study of the crystal growth of schwertmannite needles through oriented aggregation of goethite crystals", Journal of Crystal Growth, 311, pp 3876-3882.
  • N Chen-Tan, A Van Riessen, CY Ly, DC Southam (2009) "Determining the reactivity of a fly ash for production of geopolymer", Journal of the American Ceramic Society, 92, pp 881-887.
  • C Jiang, CR Stanek, NA Marks, KE Sickafus, BP Uberuaga (2009) "Predicting from first principles the chemical evolution of crystalline compounds due to radioactive decay: the case of the transformation of CsCI to BaCI", Physical Review B, 79, pp 1321101-1321104.
  • DH Brown, G Nealon, PV Simpson, BW Skelton, Z Wang (2009) "Silver and palladium complexes of a bis(benzimidazolin-2-ylidene)pyridine pincer ligand", Organometallics, 28, pp 1965-1968.
  • GA Carter, MR Rowles, MI Ogden, RD Hart, CE Buckley (2009) "Industrial precipitation of zirconyl chloride: the effect of pH and solution concentration on calcination of zirconia", Materials Chemistry and Physics, 116, pp 607-614.
  • NT Gorham, T Becker, DW Shiers, HR Watling (2009) "Visualisation of bacterial behaviour using tapping-mode atomic force microscopy", Advanced Materials Research, 71-73, 341-344.
  • JM Bennett, O Warschkow, NA Marks, DR McKenzie (2009) "Diffusion pathways of phosphorus atoms on silicon (001)", Physical Review B, 79, pp 1653111-1653119.
  • MV Baker, DH Brown, RA Haque, PV Simpson, BW Skelton, AH White, CC Williams (2009) "Mercury complexes of n-heterocyclic carbenes derived from imidazolim-linked cyclophanes: synthesis, structure and reactivity", Organometallics, 28, pp 3793-3803.
  • L Glasser, HDB Jenkins (2009) "Single-ion entropies, S°ion, of solids: a route to standard entropy estimation", Inorganic Chemistry, 48, pp 7408-7412.
  • TA Hoang, H Ang, AL Rohl (2009) "Effects of organic additives on calcium sulfate scaling in pipes", Australian Journal of Chemistry, 62, pp 927-933.
  • E Maslen, K Grice, JD Gale, C Hallman, B Horsfield (2009) "Croctane: a potential marker of photic zone euxinia in thermally mature sediments and crude oils of Devonian age", Organic Geochemistry, 40, pp 1-11.
  • MV Baker, DH Brown, PV Simpson, BW Skelton, AH White (2009) "Palladium complexes of o-xylyl-linked alkoxybenzimidazolin-2-ylidenes: interesting structural conformations and application as pre-catalysts", Dalton Transactions, 2009, pp 7294-7307.
  • R Chester, R De Marco, M Mocerino, MI Ogden, BW Skelton, AH White (2009) "Structures and properties of solvated and unsolvated isopropyl functionalised Calix[4]arenes", Supramolecular Chemistry, 21, pp 479-485.
  • CS Cucinotta, G Miceli, P Raiteri, M Krack, TD Kuhne, M Bernasconi, M Parinello (2009) "Superionic conduction in substiochiometric LiAl alloy: an ab initio study", Physical Review Letters, 103, pp 1259011-1259014.
  • MV Baker, DH Brown, YS Casadio, TV Chirila (2009) "The preparation of poly(2-hydroxyethyl methacrylate) and poly{(2-hydroxyethyl methacrylate)-co-[poly(ethylene glycol) methyl ethermethacrylate]} by photoinitiated polymerisation-induced phase separation in water", Polymer, 50, pp 5918-5927.
  • KY Chumbimuni-Torres, E Bakker, J Wang (2009) "Real-Time Probing of the Growth Dynamics of Nanoparticles Using Potentiometric Ion- Selective Electrodes", Electrochem Comm, 11, pp 1964-1967.
  • P Buhlmann, E Bakker, R Gyurcsanyi, E Pretsch, J Wang (2009) "International Conference on Electrochemical Sensors Matrafured 2008", Electroanalysis, 21, pp 1883-1886.
  • P Si, E Bakker (2009) "Thin Layer Electrochemical Extraction of Non-Electroactive Cations" Chem. Comm., 35, pp 5260-5262.
  • L Höfler, I Bedlechowicz, T Vigassy, RE Gyurcsanyi, E Bakker, E Pretsch (2009) "Limitations of Current Polarization for Lowering the Detection Limit of Polymeric Membrane Potentiometric Sensors", Anal. Chem., 81, pp 3592-3599.
  • KL Gemene, E Bakker (2009) "Direct Measurement of Total Calcium in Physiological Fluids by Flash Chronopotentiometry at Polymer Membrane Ion-Selective Electrodes" Anal. Chim. Acta, 648, pp 240-245.
  • BN Nair, RP Burwood, VJ Goh, K Nakagawa, T Yamaguchi (2009) "Lithium based ceramic materials and membranes for high temperature CO2 separation", Progress in Materials, 54, pp 511-541.
  • KJ Jalkanen, M Knapp-Mohammady, A Hotz-Wagenblatt, KH Glatting, A Retzmann, M Kiegninger, F Herrmann, Y Aoki (2009) "A Festschrift in honor of Sandor Suhai’s 65th birthday", Theoretical Chemistry Accounts, no page numbers.
  • KY Chumbimuni-Torres, C Thammakhet, M Galik, P Calvo-Marzal, J Wie, E Bakker, G Flechsig, J Wang (2009) "High-temperature potentiometry: modulated response of ion-selective electrodes during heat pulses", Analytical Chemistry, 81, pp 10290-10294.
  • C Thammakhet, M Galik, J Wu, P Galvo-Marzal, E Bakker, G-U Flechsig, J Wang (2009) "High Temperature Potentiometry: Modulated Response of Ion-Selective Electrodes During Heated Pulses", Anal. Chem., 81, pp 10290-10294.
  • Q Li, M Retsch, J Wang, W Knoll, U Jonas (2009) "Porous network through colloidal templates", Topics in Current Chemistry, 287, pp 135-180.
  • M Retsch, Z Zhou, S Rivera, M Kappl, XS Zhao, U Jonas, Q. Li (2009) "Fabrication of Large Area, Transferable Colloidal Monolayers Utilizing Self-Assembly at the Air-Water Interface", Macromolecule Chemistry and Physics, 210, pp 230-241.
  • R Liu, D Wu, S Liu, K Koynov, W Knoll, Q Li (2009) "An Aqueous Route to Multicolour Photoluminescent Carbon Dots Using Silica Spheres as Carriers" Angewandte Chemie International Edition, 121, pp 4668-4671.
  • L Wang, Y Wan, Y Li, Z Cai, XS Zhao, Q Li (2009) "Binary Colloidal Crystals Fabricated with a Horizontal Deposition Method", Langmuir, 25, pp 6753-6759.
  • Y Wan, Z Cai, L Xia, L Wang, J Ma, Y Li, Q Li, XS Zhao (2009) "Simulation and fabrication of binary colloidal photonic crystals and their inverse structures", Materials Letters, 63, pp 2078-2081.
  • Q Li, KHA Lau, EK Sinner, DH Kim, W Knoll (2009) "The effect of fluid flow on selective protein adsorption on polystyrene-block-poly(methyl methacrylates) copolymers", Langmuir, 25, pp 12144-12150.
  • MB Taylor, DWM Lau, JG Partridge, DG McCulloch, NA Marks, EHT Teo, DR McKenzie (2009) "The origin of preferred orientation during carbon film growth", Journal of Physics: Condensed Matter, 21, pp 2250031-225039.
  • RC Powles, NA Marks, DWM Lau (2009) "Self-assembly of sp2-bonded carbon nanostructures from amorphous precursors", Physical Review B, 79, pp 0754301-07543011.
  • ELJ Watkin, LA Mutch, S Rome, WG Reeve, JM Castelli, Y Gruchlik, WM Best, GW O’Hara, JG Howieson (2009) "The effect of acidity on the production of signal molecules by Medicago roots and their recognition by Sinorhizobium", Soil Biology & Biochemistry, 41, pp 163-169.
  • ELJ Watkin, SE Keeling, FA Perrot, DW Shiers, ML Palmer, HR Watling (2009) "Metals Tolerance in Moderately Thermophilic Isolates from a Spent Copper Sulfide Heap, closely related to Acidithiobacillus caldus, Acidimicrobium ferrooxidans and Sulfobacillus thermosulfidooxidans", Journal of Industrial Microbiology and Biotechnology, 36, pp 461-465.
  • LA Mutch, HR Watling, ELJ Watkin (2009) "Population dynamics of a low-grade chalcopyrite bioleaching column", Advanced Materials Research, 71-73, pp 71-74.
  • CM Zammit, LA Mutch, HR Watling, ELJ Watkin (2009) "The characterization of salt tolerance in biomining microorganisms and the search for novel salt tolerant strains", Advanced Materials Research, 71-73, pp 283-286.
  • CM Zammit, LA Mutch, HR Watling, ELJ Watkin (2009) "Nucleic acid extraction from biomining microorganisms", Advanced Materials Research, 71-73, pp 159-162.
  • DJ Carter, M Puckeridge, B Delley, C Stampfl (2009) "Quantum confinement effects in gallium nitride nanostructures: ab initio investigations", Nanotechnology, 20, pp 425401.
  • DJ Carter, C Stampfl (2009) "Atomic and electronic structure of single and multiple vacancies in GaN nanowires from first-principles", Physical Review B, 79, pp 195302.
  • C Howitt, E Blake, M Calais, Y Carnellor, S Frid, S Lewis, M Mocerino, L Parker, L Sparrow, J Ward, M Zadnik (2009) "Collaborating with ‘real’ scientists and engineers to increase pre-service early childhood teachers’ science content knowledge and confidence to teach science", In M. Kim, S. Hwang and A. Tan (Eds.), Proceedings of the International Science Education Conference. Science Education: Shared Issues, Common Future, pp 931-967, Singapore: National Institute of Education.
  • Sperink S., Becker T., Wright K., and Richmond W.R. (2009) "Synthesis and characterization of lamellar ZnS nanosheets containing intercolated diamines". J. Incl. Phenom. Macrocycl. Chem. 65: 89-95
  • Wright K. "Mechanisms of cadmium, manganese and ferrous iron uptake by sphalerite (ZnS)". Canadian Mineralogist 47 (3): 615-623
  • Murphey P.J., Smith A.L., Hudson-Edwards K.A., Dubbin W.E. and Wright K. "Raman and IR spectroscopic studies of Al(III), Cr(III), Fe(III) and V(III) analogues of alunite- and jarosite-type compounds". Canadian Mineralogist 47 (3): 663-681
  • Walker A.M., Woodley S.M., Slater B. and Wright K. (2009) "A computational study of magnesium point defects and diffusion in forsterite". Earth Plan. Sci. Letts. 172:20-27
  • N Todorova, F Marinelli, S Piana, I Yarovsky "Exploring the folding free energy landscape of insulin using bias exchange metadynamics." J Phys Chem B. 19;113(11):3556-64. (2009)
  • R Devanathan, S Thevuthasan and JD Gale, "Defect interactions and ionic transport in scandia stabilized zirconia", Phys. Chem. Chem. Phys., 11, 5506-5511 (2009)
  • D Panduwinata and JD Gale, "A first principles investigation of lithium intercalation in TiO2-B", J. Mater. Chem., 19, 3931-3940 (2009)
  • R De Marco, E Jee, K Prince, E Pretsch, E Bakker (2009) "Synthesis and characterization of high-integrity solid-contact polymeric ion sensors", Journal of Solid State Chemistry, 13, pp 137-148.
  • E Maslen, K Grice, JD Gale, C Hallmann, B Horsfield (2009) "Crocetane: A potential marker of photic zone euxinia in thermally mature sediments and crude oils of Devonian age", Organic Geochemistry, 40, pp 1-11.
  • R Chester, F Jones, M Loan, A Oliveira, WR Richmond (2009) "The dissolution behaviour of titanium oxide phases in synthetic Bayer liquors at 90°C", Hydrometallurgy, 96, pp 215-222.
  • Y Xu, E Bakker (2009) "Ion channel mimetic chronopotentiometric polymeric membrane ion sensor for surface-confined protein detection", Langmuir, 25, pp 568-573.
  • KL Gemene, E Bakker (2009) "Flash chronopotentiometric sensing of the polyions protamine and heparin at ion-selective membranes", Analytical Chemistry, 386, pp 276-281.
  • GA Carter, RD Hart, MR Rowles, CE Buckley, MI Ogden (2009) "The effect of processing parameters on particle size in ammonia-induced precipitation of zirconyl chloride under industrially relevant conditions", Powder Technology, 191, pp 218-226.
  • L Glasser, F Jones (2009) "Systematic Thermodynamics of Hydration (and of Solvation) of Inorganic Solids", Inorganic Chemistry, 48, pp 1661-1665.
  • JM Harrowfield, GA Koutsantonis, GL Nealon, BW Skelton, MA Spackman (2009) "Proton switching of polarity in metalloamphiphile crystals", CrystEngComm, 11, pp 249-253.
  • TR Gray, T Kelly, LL LaGasse, LLM Smith, C Derauf, W Hanning, P Grant, R Shah, A Arria, A Stuss, BM Lester, MA Huestis (2009) "Novel biomarkers of prenatal methamphetamine exposure in human meconium", Therapeutic Drug Monitoring, 31, pp 70-75.
  • DJ Carter, O Warschkow, NA Marks, DR McKenzie (2009) "Electronic structure models of phosphorus doped silicon",Physical Review B, 79, pp 033204-1-033204-4.
  • X Li, Z Zhu, J Chen, R De Marco, A Dicks (2009) "Surface modification of carbon fuels for direct carbon fuel cells", Journal of Power Sources, 186, pp 1-9.
  • F Bejina, M Blanchard, K Wright, DG Price (2009) "A computer simulation study of the effect of pressure on Mg diffusion in forsterite", Physics of the Earth and Planetary Interiors, 172, pp 13-19.
  • M Blanchard, E Balan, K Wright (2009) "Incorporation of water in ion-free ringwoodite: A first principles study", American Mineralogist, 94, pp 83-89.
  • AM Walker, SM Woodley, B Slater, K Wright (2009) "A computational study of magnesium point defects and diffusion in forsterite", Physics of the Earth and Planetary Interiors, 172, pp 20-27.
  • JM Bennett, O Warschkow, NA Marks (2009) "Aminoxyl radicals on the silicon (001) surface", Journal of Physical Chemistry C, 113, pp 1020-1027.
  • TD Dincer, MI Ogden, GM Parkinson (2009) "In situ investigation of growth rates and growth rate dispersion of α-lactose monohydrate crystals", Journal of Crystal Growth, 311, pp 1352-1358.
  • A Herraez, RM Hanson, L Glasser (2009) "Interactive 3D phase diagrams using jmol", Journal of Chemical Education, 86, pp 566.
  • MV Baker, DH Brown, PV Simpson, BW Skelton, AH White (2009) "Synthesis and characterisation of (alkoxybenzimidazolin-2-ylidene) palladium complexes: the effect of ancillary ligands on the behaviour of precatalysts", European Journal of Inorganic Chemistry, 2009, pp 1277-1288.
  • TD Dincer, MI Ogden, GM Parkinson (2009) "Crystal growth mechanisms of the (010) face of x-lactose monohydrate crystals",Journal of Crystal Growth, 311, pp 2427-2432.

2008

  • S Piana, A Laio "Advillin folding takes place on a hypersurface of small dimensionality." Phys Rev Lett. 14;101(20):208101 (2008).
  • S Piana, A Laio, F Marinelli, M Van Troys, D Bourry, C Ampe, JC Martins " Predicting the effect of a point mutation on a protein fold: the villin and advillin headpieces and their Pro62Ala mutants." J Mol Biol. 11;375(2):460-70. (2008)
  • VP Nicu, J Neugebauer, SK Wolff, EJ Baerends (2008) "A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes", Theoretical Chemistry Account, 119, pp 245-263.
  • P Fristrup, PR Lassen, D Tanner, KJ Jalkanen (2008) "Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation", Theoretical Chemistry Account, 119, pp 133-142.
  • GA Carter, A van Riessen (2008) "Neutron Diffraction of Zirconia-Dispersed Alumina with Increasing Stress and Temperature", Journal of the American Ceramic Society, 91(2), pp 559-562.
  • U Aschauer, F Jones, WR Richmond, P Bowen, AL Rohl, GM Parkinson, H Hofmann (2008) "Growth modification of hematite by phosphonate additives", Journal of Crystal Growth, 310, pp 688-698.
  • DC Southam, TW Lewis, AJ McFarlane, T Borrman, JH Johnson (2008) "Calcium-phosphorus interactions at a nano-structured silicate surface", Journal of Colloid and Interface Science, 319, pp 489-497.
  • E Artacho, E Anglada, O Dieguez, JD Gale, A Garcia, J Junquera, RM Martin, P Ordejon, JM Pruneda, D Sanchez-Portal, JM Soler (2008) "The SIESTA method; developments and applicability", Journal of Physics: Condensed Matter, 20, pp 1-6.
  • CM Zammit, LA Mutch, HR Watling, ELJ Watkin (2008) "Evaluation of quantitative real-time polymerase chain reaction for enumeration of biomining microorganisms in culture", Hydrometallurgy, 9, pp 185-189.
  • ELJ Watkin, SE Keeling, FA Perrot, DW Shiers, ML Palmer, HR Watling (2008) "Metals Tolerance in Moderately Thermophilic Isolates from a Spent Copper Sulfide Heap, closely related to Acidithiobacillus caldus, Acidimicrobium ferrooxidans and Sulfobacillus thermosulfidooxidans", Journal of Industrial Microbiology and Biotechnology. Published online 23rd December 2008 DOI 10.1007/s10295-008-0508-5.
  • F Jones, P Jones, R De Marco, B Pejcic, A Rohl (2008) "Understanding barium sulphate precipitation onto stainless steel", Applied Surface Science, 254, pp 3459-3468.
  • F Jones, S Piana, JD Gale (2008) "Understanding the Kinetics of Barium Sulfate Precipitation from Water and Water-Methanol Solutions", Crystal Growth and Design, 8, pp 817-822.
  • KJ Jalkanen, IM Degtyarenko, RM Nieminen, X Cao, LA Nafie, F Zhu, LD Barron (2008) "Role of the hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N-methylamide in aqueous solution: a combined theoretical and experimental approach", Theoretical Chemistry Account, 119, pp 191-210.
  • K Ramnarayan, HG Bohr, KJ Jalkanen (2008) "Classification of protein fold classes by knot theory and prediction of folds by neural networks: a combined theoretical and experimental approach", Theoretical Chemistry Account, 119, pp 265-274.
  • WR Richmond "Contextual chemistry and physics teaching in an undergraduate Nanotechnology degree", Journal of Materials Education, 30, pp 23-28.
  • NT Gorham, TG St Pierre, W Chua-Anusorn, GM Parkinson (2008) "Magnetic energy-barrier distributions for ferrihydrite nanoparticles formed by reconstituting ferritin", Journal of Applied Physics, 103, pp 54302-1-54302-5.
  • DJ Carter, JD Gale, B Delley, C Stampfl (2008) "Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles", Physical Review B, 77, pp 115349-1-115349-12.
  • L Glasser (2008) "Determining the pressure inside an intact carbonated beverage can", Journal of Chemical Education, 85, pp 47-47.
  • S Lowitzer, DJ Wilson, B Winkler, V Milman, JD Gale (2008) "Defect properties of albite – A combined empirical potential and density functional theory study", Physical and Chemistry of Minerals, 35, pp 129-135.
  • KA Hudson, AML Smith, WE Dubbin, AJ Bennett, PJ Murphy, K Wright (2008) "Comparison of the structures of natural and synthetic Pb-Cu-jarosite-type compounds", Eur. J. Mineral, 20, pp 241-252.
  • E Balan, K Refson, M Blanchard, S Delattre, M Lazzeri, J Ingrin, F Mauri, K Wright, B Winkler (2008) "Theoretical infrared absorption coefficient of OH groups in minerals", American Mineralogist, 93, pp 950-953.
  • AL Chandrasegaran, DF Treagust, M Mocerino (2008) "An Evaluation of a Teaching Intervention to Promote Students’ Ability to Use Multiple Levels of Representation When Describing and Explaining Chemical Reactions", Research In Science Education, 38, pp 237-248.
  • Z Han, Q Yang, J Shi, GQ Lu, SW Lewis (2008) "Well-dispersed cadium sulphide prepared in the presence of laponite by microwave irradiation", Solid State Sciences, 10, pp 563-568.
  • T Kelly, TR Gray, MA Huestis (2008) "Development and validation of a liquid chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry method for simultaneous analysis of 10 amphetamine-, methamphetamine- and 3,4-methylenedioxymethamphetamine-related (MDMA) analytes in human meconium", Journal of Chromatography B, 867, pp 194-204.
  • L Glasser, HDB Jenkins (2008) "Internally Consistent Ion Volumes and Their Application in Volume-Based Thermodynamics", Inorganic Chemistry, 47, pp 6195-6202.
  • IM Degtyarenko, KJ Jalkanen, AA Gurtovenko, RM Nieminen (2008) "The aqueous and crystalline forms of L-alanine zwitterion", 5, pp 277-285.
  • BO Cankurtaran, JD Gale, MJ Ford (2008) "First principles calculations using density matrix divide-and-conquer within the SIESTA methodology", Journal of Physics: Condensed Matter, 20, pp 1-12.
  • VL Vinograd, D Bosbach, B Winkler, JD 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, pp 3509-3518.
  • A Bilic, JD Gale (2008) "Simulation of proton diffusion in in-doped CaZrO3", Solid State Ionics, 179, pp 871-874.
  • A Bilic, JD Gale (2008) "Chemisorption of molecular hydrogen on carbon nanotubes: a route to effective hydrogen storage", American Chemical Society, 112, pp 12568-12575.
  • R Jelly, SW Lewis, C Lennard, KF Lim, J Almog (2008) "Lawsone: a novel reagent for the detection of latent fingermarks on paper surfaces", Chemical Communications, 1, pp 3513-3515.
  • GW Bates, PA Gale, ME Light, MI Ogden, CN Warriner (2008) "Structural diversity in the first metal complexes of 2,5-dicarboxamidopyrroles and 2,5-dicarbothioamidopyrroles", Dalton Transactions, 31, 4106-4112.
  • T Becker, CY Goh, F Jones, M McIldowie, M Mocerino, MI Ogden (2008) "Proline-functionalised calix[4]arene: an anion-triggered hydrogelator", The Royal Society of Chemistry, 33, pp 3900-3902.
  • GA Carter, MR Rowles, RD Hart, MI Ogden, CE Buckley (2008) "From zirconyl chloride to zirconia ceramics, a plant operation perspective", Materials Forum, 32, pp 82-89.
  • PG Karamertzanis, P Raiteri, M Parrinello, M Leslie, LS 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, pp 4298-4308.
  • P Raiteri, G Bussi, CS Cucinotta, A Credi, J Fraser Stoddart, M Parrinello (2008) "Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane", Angewandte Chemie-International Edition, 47, pp 3536-3539.
  • D Donadio, R Martonak, P Raiteri, M Parrinello (2008) "Influence of temperature and anisotropic pressure on the phase transitions in a-cristobalite", Physical Review Letters, 100, pp 1655021-1655024.
  • B Winkler, JD Gale, K Refson, DJ Wilson, V Milman (2008) "The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite", Phys. Chem. Miner., 35, pp 25-35.
  • S Piana, F Jones, Z Taylor, P Raiteri, JD Gale (2008) "Exploring the role of ions and amino acids in directing the growth of minerals from solution", Mineralogical Magazine., 72, pp 273-276.
  • D Wim Lau, DG McCulloch, MB Taylor, JG Partridge, NA Marks, DR McKenzie, E Tao, BK Tay (2008) "Abrupt stress induced transformation in amorphous carbon films with highly conductive transition phase", Physical Review Letters, 100.
  • O Warschkow, SR Schofield, NA Marks, MW Radny, PV Smith, DR McKenzie (2008) "Water on silicon (001): C-defects and initial steps on surface oxidation", Physical Review B, 77.
  • NA Marks, BS Thomas, KL Smith, GR Lumpkin (2008) "Thermal spike recrystallisation: molecular dynamics simulation of radiation damage in polymorphs of titania", Nuclear Instruments and Methods in Physics Research B, 254, pp 2665-2670.
  • KL Gemene, E Bakker (2008) "Direct sensing of total acidity by chronopotentiometric flash titrations of polymer membrane ion-selective electrodes", Anal. Chem., 80, pp 3743-3750.
  • A Numnuam, KY Chumbimuni-Torres, Y Xiang, R Bash, P Thavarungkul, P Kanatharana, E Pretsch, J Wang, E Bakker (2008) "Aptamer-based potentiometric measurements of proteins using ion-selective microelectrodes", Anal. Chem., 80, pp 707-712.
  • KY Chumbimuni-Torres, P Calvo-Marzal, J Wang, E Bakker (2008) "Electrochemical sample matrix elimination for trace-level potentiometric detection with polymeric membrane ion-selective electrodes", Anal. Chem., 80, pp 6114-6118.
  • JP Veder, R De Marco, G Clarke, R Chester, A Nelson, K Prince, E Pretsch, E Bakker (2008) "Elimination of Undesirable Water Layers in Solid-Contact Polymeric Ion-Selective Electrodes", Anal. Chem., 80, pp 6731-6740.
  • K Wygladacz, Y Qin, W Wroblewski, E Bakker (2008) "Phosphate-selective fluorescent sensing microspheres based on uranyl salophene ionophores", Analytica Chemica Acta, 614, pp 77-84.
  • Y Xu, A Shvarev, S Makarychev-Mikhailov, E Bakker (2008) "Reversible detection of proteases and their inhibitors by a pulsed chronopotentiometric polyion-sensitive electrode", Analytical Biochemistry, 374, pp 366-370.
  • A Numnuam, KY Chumbimuni-Torres, Y Xiang, R Bash, P Thavarungkul, P Kanatharana, E Pretsch, J Wang, E Bakker (2008) "Potentiometric detection of DNA hybridization", Journal of the American Chemical Society, 130, 410-411.
  • E Bakker, K Chumbimuni-Torres (2008) "Modern directions for potentiometric sensors", J. Braz. Chem. Soc., 19, pp 621-629.
  • E Bakker, V Bhakthavatsalam, KL Gemene (2008) "Beyond potentiometry: Robust electrochemical ion sensor concepts in view of remote chemical sensing", Talanta, 75, pp 629-635.
  • E Bakker, E Pretsch (2008) "Nanoscale Potentiometry", Trends in Analytical Chemistry, 27, pp 612-618.
  • GR Lumpkin, KL Smith, MG Blackford, BS Thomas, NA Marks, NJ Zaluzec (2008) "Experimental and atomistic modelling study of ion irradation damage in thin crystals of the TiO2 polymorphs", Physical Review B, 77.
  • Q Lu, NA Marks, GC Schatz, T Belytschko (2008) "Nanoscale fracture of tetrahedral amorphous carbon by molecular dynamics: flaw size insensitivity", Physical Review B, 77.
  • R De Marco, J Martizano (2008) "Response of a copper (II) and iron (III) ion-selective electrode bielectrode array in saline media", Talanta, 75, pp 1234-1239.
  • V Bhakthavatsalam, E Bakker (2008) "Operational limits of controlled current coulometry with ion-selective polymeric membranes", Electroanalysis, 20, pp 225-232.
  • E Bakker (2008) "Erno Pretsch 65 Years", Electroanalysis, 20, pp 223-224.
  • R De Marco, E Jee, K Prince, E Pretsch, E Bakker (2008) "Synthesis and characterization of high-integrity solid-contact polymeric ion sensors", Journal of Solid State Chemistry, pp 1-12.
  • PA Wood, D Francis, WG Marshall, SA Moggach, S Parsons, E Pidcockc, AL Rohl (2008) "A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations", CrystEngComm, 10, pp 1154-1166.
  • Y Xu, W Ngeontae, E Pretsch, E Bakker (2008) "Backside calibration chronopotentiometry: using current to perform ion measurements by zeroing the transmembrane ion flux", Analytical Chemistry, 80, pp 7516-7523.
  • R De Marco, JP Veder, G Clarke, A Nelson, K Prince, E Pretsch, E Bakker (2008) "Evidence of a water layer in solid-contact polymeric ion sensors", PhysChemChemPhys, 10, pp 73-76.
  • AL Rohl, M Moret, W Kaminsky, K Claborn, JJ McKinnon, B Kahr (2008) "Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone," Crystal Growth and Design, 8, pp 4517-4525.

2007

  • VL Vinograd, BP Burton, JD Gale, NL Allan, 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, pp 974-983
  • R De Marco, Z-T Jiang, D John, M Sercombe, B Kinsella (2007) "An in situ electrochemical impedance spectroscopy/synchrotron radiation grazing incidence X-ray diffraction study of the influence of acetate on the carbon dioxide corrosion of mild steel", Electrochimica, 52, pp 3746-375
  • M Blanchard, M Alfredsso, J Brodholt, K Wright, CRA Catlow (2007) "Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study", Geochimica et Cosmochimica Acta, 71, pp 624-630
  • E Barouda, KD Demadis, SR Freeman, F Jones, MI Ogden (2007) "Barium Sulfate Crystallization in the Presence of Variable Chain Length Aminomethylenetraphosphonates and Cations (Na+ or Zn2+)", Crystal Growth & Design, 7, pp 321-327
  • A Nafady, AM Bond, A Bilyk, AR Harris, AI Bhatt, AP O’Mullane, R de Marco (2007) "Tuning the Electrocrystallization Parameters of Semiconducting Co[TCNQ]2-Based Materials To Yield either Single Nanowaires or Crystalline Thin Films", J. Am. Chem. Soc., 129, pp 2369-2382
  • L Glasser (2007) "Dealing with Outliers: Robust, Resistant Regression", Journal of Chemical Education, 84, pp 533-534
  • T Yamaguchi, T Niitsuma, BN Nair, K Nakagawa (2007) "Lithium silicate based membranes for high temperature CO2 separation", Journal of Membrane Science, 294, pp 16-21
  • IM Degtyarenko, KJ Jalkanen, AA Gurtovenko, RM Nieminen (2007) "L-Alanine in a Droplet of Water: A Density-Functional Molecular Dynamics Study", J. Phys. Chem. B, 111, pp 4227-4234
  • E Deplazes, W van Bronswijk, F Zhu, LD Barron, S Ma, LA Nafie, KJ Jalkanen (2007) "A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion", Theoretical Chemistry Account, 119, pp 155-176
  • F Barni, SW Lewis, A Berti, GM Miskelly, G Lago (2007) "Forensic application of the luminol reaction as a presumptive test for latent blood detection", Talanta, 72, pp 896-913.
  • KJ Jalkanen, GM Jensen (2007) "A Festschrift in Honor of Philip J. Stephens’ 65th Birthday", Theor. Chem. Acc., 119, pp 1-4
  • K Ramnarayan, H.G. Bohr, K.J. Jalkanen (2007) "Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach", Theoretical Chemistry Account, 119, pp 265-274
  • S Gopalakrishnan, Y Yoshino, M Nomura, BN Nair, SI Nakao (2007) "A hybrid processing method for high performance hydrogen-selective silica membranes", Journal of Membrane Science, pp 5-9
  • TT Lau, CJ Forst, X Lin, JD Gale, S Yip, KJ Van Vliet (2007) "Many-body potential for point defect clusters in Fe-C alloys", Physical Review Letters, 98, pp 1-4
  • A Bilic, JD Gale (2007) "Proton Mobility in the In-Doped CaZrO3 Perovskite Oxide", Chemistry of Materials, 19, pp 2842-2851
  • AL Chandrasegaran, DF Treagust, M Mocerino (2007) "Enhancing students’ use of multiple levels of representation to describe and explain chemical reactions", School Science Review, 88, pp 115-118
  • AJ Berry, AM Walker, J Hermann, H StC O’Neil, GJ Foran, JD Gale (2007) "Titanium substitution mechanisms in forsterite", Chemical Geology, 242, pp 176-186
  • M Zhao, ZH Zhu, JD Gale, Y Xia, GQ Lu (2007) "First-principles design of well-ordered silica nanotubes from silica monolayers and nanorings", Journal of Physical Chemistry, 111, pp 9652-9657
  • K Burke, SW Lewis, J Bett, TE Southurst, KF Lim, SJ Gutowski (2007) "Preliminary investigations into using eugenol to recover erased characters on polymers", Journal of Forensic Identification, 57, pp 522-529
  • JR Reimers, GC Solomon, A Gagliardi, A Bilic, NS Hush, T Frauenheim, A Di Carlo, A Pecchia (2007) "The green’s function density functional tight-binding (gDFTB) method for molecular electronic conduction", Journal of Physical Chemistry, 111, pp 5692-5702
  • S Piana, A Laio (2007) "A bias-exchange approach to protein folding", Journal of Physical Chemistry B, 111, pp 1-23
  • JW Costin, SW Lewis, SD Purcell, LR Waddell, PS Francis, NW Barnett (2007) "Rapid determination of Papaver somniferum alkaloids in process streams using monolithic column high-performance liquid chromatography with chemiluminescence detection", Analytical Chimica Acta, 597, pp 19-23
  • DJ Carter, MI Ogden, AL Rohl (2007) "Mechanisms of dye incorporation into potassium sulfate: computational and experimental studies", J. Phys. Chem. C, 111, pp 9283-9289
  • KJ Jalkanen, IM Degtyarenko, RM Nieminen, X Cao, LA Naife, F Zhu, LD Barron (2007) "Role of hydration in determining the structure and vibrational spectra of l-alanine and n-acetyl l-alanine N’-methhylamide in aqueous solution: a combined theoretical and experimental approach", Theoretical Chemistry Account, 119, pp 191-210
  • D Brown (2007) "Synthetic chemistry in microreactors", Chemistry in Australia, 74, pp 14-17
  • VL Vinograd, EA Juarez-Arellano, A Lieb, K Knorr, W Schnick, JD Gale, 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, pp 402-415
  • VL Vinograd, LL Perchuk, TV Gerya, A Putnis, B Winkler, JD Gale (2007) "Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites", Petrology, 15, pp 427-440
  • KM Agg, NW Barnett, SW Lewis, JR Pearson (2007) "Preliminary investigations into tris(2,2’-bipridyl) ruthenium (III) as a chemiluminescent reagent for the detection of 3,6-diacetylmorphine (heroin) on surfaces", Journal of Forensic Sciences, 52, pp 1111-1115
  • P Fristrup, PR Lassen, D Tanner, KJ Jalkanen (2007) "Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation", Theoretical Chemical Account, 119, pp 133-142
  • Y Xu, A Shvarev, T Becker, R De Marco, E Bakker (2007) "Kinetic modulation of pulsed chronopotentiometric polymeric membrane ion sensors by polyelectrolyte multilayers", Analytical Chemistry, 79, pp 7154-7160
  • R De Marco, G Clarke, B Pejcic (2007) "Ion-selective electrode potentiometry in environmental analysis", Electroanalysis, 19, pp 1987-2001
  • KJ Jalkanen, JD Gale, PR Lassen, L Hemmingsen, A Rodarte, IM Degtyarenko, RM Nieminen, S Brogger Christensen, M Knapp-Mohammady, S Suhai (2007) "A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies", Theoretical Chemical Account, 119, pp 177-190
  • F Jones, P Jones, MI Ogden, WR Richmond, AL Rohl, M Saunders (2007) "The interaction of EDTA with barium sulphate", ScienceDirect, 316, pp 553-561
  • L Glasser, HDB Jenkins (2007) "The Thermodynamic Solvate Difference Rule: Solvation parameters and their use in interpretation of the role of bound solvent in condensed-phase solvates", Inorganic Chemistry, 46, pp 9768-9778

2006

  • H Bohr, KJ Jalkanen (2006), "Spectroscopic studies of small biomolecules in condensed phases", Condensed Matter Theory, pp 375-391.
  • KJ Jalkanen, VW Jurgensen, A Claussen, A Rahim, GM Jensen, RC Wade, F Nardi, C Jung, IM Degtyarenko, RM Nieminen, F Herrmann, M Knapp-Mohammady, TA Niehaus, K Frimand, S Suhai, (2006), "Use of Vibrational Spectroscopy to Study Protein and DNA Structure, Hydration, and Binding of Biomolecules: A Combined Theoretical and Experimental Approach", International Journal of Quantum Chemistry, 106, pp 1160-1198.
  • AML Smith, KA Hudson-Edwards, WE Dubbin, K Wright (2006), "Dissolution of jarosite [KFe3(SO4)2(OH)6] at pH 2 and 8: Insights from batch experiments and computational modelling", Geochimica et Cosmochimica Acta, 70, pp 608-621.
  • HDB Jenkins, L Glasser, (2006) "Volume-Based Thermodynamics: Estimations for 2:2 Salts", Inorganic Chemistry, 45, pp 1754-1756.
  • VW Jurgensen, KJ Jalkanen (2006), "The VA, VCD, Raman and ROA spectra of tri-L-serine in aqueous solution", Phys Biology, 3, pp S63-S79.
  • VL Vinograd, B Winkler, A Putnis, JD Gale, HF Sluiter (2006) "Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions", Chemical Geology, 225, pp 304-313.
  • A Gatzemeier, K Wright (2006), "Computer modeling of hydrogen defects in the clinopyroxenes diopside and jadeite", Phys Chem Minerals, 33, pp 115-125.
  • JD Gale (2006), "A periodic density functional study of the location of titanium within TS-1", Solid State Sciences, 8, pp 234-240.
  • M Mocerino, MI Ogden, JK Pettersen, BW Skelton, AH White (2006) "One-pot selective formylation and claisen rearrangement on calyx[4]arenes", Supramolecular Chemistry, 18 (2), pp 91-95.
  • F Jones, WR Richmond, AL Rohl (2006), "Molecular modeling of phosphonate molecules onto barium sulfate terraced surfaces", J. Phys. Chem, B (110), pp 7414-7424.
  • DJ Carter, AL Rohl, JD Gale (2006), "Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)", J. Chem. Theory Comput, 2, pp. 797-800.
  • JL Lowe, AL Rohl, JD Gale, PG Smith, GM Parkinson (2006), "Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling", Molecular Simulation, 32, (1), pp. 35-44.
  • JB Benedict, DE Cohen, S Lovell, AL Rohl, B Kahr (2006), "What is Syncrystallization? States of the pH Indicator Methyl Red in Crystals of Phthalic Acid", J. AM. Chem. Soc, 128, pp. 5548-5559.
  • D Talbi, GS Chandler, AL Rohl (2005), "The interstellar gas-phase formatin of CO2 – Assisted or not by water molecules?" Chemical Physycs, 320, pp 214-228.
  • B Kahr, B Chittenden, AL Rohl (2006), "Robert Boyle's Chiral Crystal Chemistry: Computational Re-evaluation of Enantioselective Adsorption on Quartz", Chirality, 18, pp 127-133.
  • AML Smith, WE Dubbin, K Wright, KA Hudson-Edwards (2006), "Dissolution of lead- and lead-arsenic-jarosites at pH 2 and 8 and 20 °C: Insights from batch experiments", Chemical Geology, 229, pp 344-361.
  • R DeMarco, A Lowe, M Sercombe, P Singh (2006), "An electrochemical impedance spectroscopy and scanning electron microscopy study of the influence of positive plate compression on the electrochemical behaviour of lead-acid batteries", Electrochimica Acta, 51, pp 2088-2095.
  • R De Marco, Z-T Jiang, B Pejcic, A Van Riessen (2006), "In situ synchrotron radiation grazing incidence X-ray diffraction – A powerful technique for the characterization of solid-state ion-selective electrode surfaces", Electrochimica Acta, 51, pp 4886-4891.
  • VL Vinograd, B Winkler, A Putnis, H Kroll, V Milman, JD Gale, OB Fabrichnaya, (2006), "Thermodynamics of pyrope-majorite, Mg3Al2SiO12 – Mg4Si4O12, solid solution from atomistic model calculations", Molecular Simulation, 32, (2), pp 85-99.
  • AG Mawson, GA Carter, RD Hart, NM Kirby, AC Nachmann (2006), "Mechanical properties of 8 mole%yttria-stabilised zirconia for solid oxide fuel cells", Materials Forum, 30, pp 148-158.
  • R De Marco, Z.-T. Jiang, T Becker, G Clarke, G Murgatroyd, K Prince (2006). "Response Mechanisms and New Approcahes with Solid-State Ion-Selective Electrodes: A Powerful Multitechnique Materials Characterization Approach." Electroanalysis 18(13-14) pp 1273-1281.
  • AML Smith, KA Hudson-Edward, WE Dubbin, K Wright (2006), "Defects and impurities in jarosite: A computer simulation study", Applied Geochemistry, 21, pp 1251-1258.
  • P Fristrup, PR Lassen, C Johannessen, D Tanner, PO Norrby, KJ Jalkanen, L Hemmingsen (2006), " Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theorectical Approach", J. Phys. Chem, 110, pp 9123-9129.
  • R Hoft, JD Gale, MJ Ford (2006). "Implementation of a Z-matrix approach within the SIESTS periodic boundary conditions code and its application to surface adsorption." Molecular Simulation 32(8) pp 593-598.
  • R Devanathan, WJ. Weber, SC Singhal, JD Gale (2006). "Computer Simulation of defects and oxygen transport in yttria-stabilized zerconia." Solid State Ionics 177, pp 1251-1258.
  • B Pejcic, R De Marco (2006). "Impedance spectroscopy: Over 35 years of electrochemical sensor optimization." Electrochimica 51 pp 6217-6229.
  • S Piana, JD. Gale (2006). "Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution." Journal of Crystal Growth 294 pp 46-52.
  • L Glasser, L. von Szentpaly (2006). "Born-Haber-Fajans Cycle Generalized: Linear Energy Relation between Molecules, Crystals, and Metals." J. Am. Chem. Soc 128 pp 12314-12321.
  • GA Carter, A. Van Riessen, RD Hart (2006). "Wear of zirconia-dispersed alumina at ambient temperature, 140 °C and 250 °C." Journal of the European Ceramic Society 26 pp 3547-3555.
  • S Piana, F Jones, JD Gale (2006). "Assisted desolvation as a key kinetic step for crystal growth." J. Am. Chem. Soc 128 pp 13568-13574.
  • B Pejcic, R. De Marco, GM Parkinson (2006). "The role of biosensors in the detection of emerging infectious diseases." The Royal Society of Chemistry 131 pp 1079-1090.
  • R De Marco, S. Bailey, Z-T Jiang, J Morton, R Chester (2006). "An in situ chronoamperometry/synchrotron radiation grazing incidence X-ray diffraction study of the electrochemical oxidation of pyrite in chloride media." Electrochemistry Communications 8 pp 1661-1664.
  • SR Freeman, F Jones, MI Ogden, A Oliviera, WR Richmond (2006). "Effect of Benzoic Acids on Barite and calcite Precipitation." Crystal Growth and Design 6(11) pp 2579-2587.
  • MJ Ford, RC. Hoft, JD Gale (2006). "Adsorption and dimerisation of thiol molecules on Au(111) using a Z-matrix approach in density functional theory." Molecular Simulation 32(15) pp 1219-1225.
  • KM Agg, AF Craddock, R Bos, PS Francis, SW Lewis, NW Barnett (2006). "A Rapid Test for Heroin (3,6-Diacetylmorphine) Based on Two Chemiluminescence Reactions." Journal of Forensic Science 51(5) pp 1080-1084.
  • N Anastos, SW Lewis, NW Barnett, DN Sims (2006). "The Determination of Psilocin and Psilocybin in Hallucinogenic Mushrooms by HPLC Utilizing a Dual Reagent Acidic Potassium Permanganate and Tris (2,2'-bipyridyl) ruthenium (II) Chemiluminescence Detection System." Journal of Forensic Science 51(1) pp 45-51.
  • JA Gunn, C Shelley, SW Lewis, T Toop, M Archer (2006). "The Determination of Morphine in the Larvae of Calliphora stygia using Flow Injection Analysis and HPLC with Chemiluminescence detection." Journal of Analytical Toxicology 30 pp 519-523.
  • N Anastos, NW. Barnett, FM Pfeffer, SW Lewis (2006). "Investigation into the tenporal stability of aqueous standard solutions of psilocin and psilocybin using high performace liquid chromatography." Science and Justice 46(2) pp 91-96.
  • FN Skomurski, RC. Ewing, AL Rohl, JD Gale, U Becker (2006). "Quantum mechanical vs. empirical potential modeling of uranium dioxide (UO2) surfaces: (111), (110), and (100)." American Mineralogist 91 pp 1761-1772.
  • P Fristrup, PR. Lassen, D Tanner, KJ Jalkanen (2006). "Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation." Theor Chem Acc.
  • L Li, ZH Zhu, GQ Lu, ZF Yan, R de Marco (2006). "Synthesis and characterization of turbostratic carbons prepared by catalytic chemical vapour decomposition of acetylene." Applied Catalysis 309 pp 201-209
  • D John, A Blom, S Bailey, A Nelson, J Schulz, R de Marco, B Kinsella (2006-42). "The application of neutron reflectometry and atomic force microscopy in the study of corrosion inhibitor films." Physica B 385-386 pp 924-926.
  • R de Marco, Jiang ZT, J Martizano, A Lowe, B Pejcic, A van Riessen (2006). "In situ electrochemical impedance spectroscopy/synchrotron radiation grazing incidence X-ray diffraction - A powerful new technique for the characterization of electrochemical surfaces and interfaces." Electrochimica 51 pp 5920-5925.
  • WR Richmond, JM Cowley, GM Parkinson, M Saunders (2006). "An electron microscopy study B-FeOOH (akaganeite) nanorods and nanotubes." CrystEngComm 7 pp1-6.
  • M Minakshi, P Singh, TB Issa, S Thurgate, R de Marco (2006). "Lithium insertion into manganese dioxide elctrode in MnO2/Zn aqueous battery Part III Electrochemical behavior of y-MnO2 in aqueous lithium hydroxide electrolyte." Journal of Power Sources 153 pp 165-169.
  • G Paglia, CE. Buckley, AL Rohl (2006). "Comment on Examination of Spinel and Nonspinel Structural Models for y-Al2O3 by DFT and Rietveld Refinement Simulations." J. Phys. Chem 110 pp 20721-20723.
  • F Jones, A Oliveira, AL Rohl, MI Ogden, GM Parkinson (2006). "Understanding the mechanism by which nitrilotriacetic acid interacts with precipitating barium sulfate." CrystEngComm 8 pp 869-876.
  • AM Walker, S Demouchy, K Wright (2006). "Computer modelling of the energies and vibrational properties of hydroxyl groups in a-and B-Mg2SiO4." European Journal of Mineralogy 18 pp 529-543.

2005

  • Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Martin, R. M.; Ordejon, P.; Sanchez-Portal, D.; Soler, J. M., Electronic Structure Calculations with Localized Orbitals: The SIESTA Method. In Handbook of Materials Modelling, Yip, S., Ed. Springer: 2005; Vol. 1: Methods and Models.
  • Austen, K. F.; Wright, K.; Slater, B.; Gale, J. D., The interaction of dolomite surfaces with metal impurities: a computer simulation study. Phys. Chem. Chem. Phys. 2005, 7, 4150-4156.
  • Bartlett, M. J.; Mocerino, M.; Ogden, M. I.; Oliveira, A.; Parkinson, G. M.; Pettersen, J. K.; Reyhani, M., Amino Acid Modified Calixarenes as Crystal Growth Modifiers. J. Mater. Sci. Technol. 2005, 21.
  • Blanchard, M.; Alfredsson, M.; Brodholt, J.; Price, G. D.; Wright, K.; Catlow, C. R. A., Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite. J. Phys. Chem. B 2005, 109, 22067-22073.
  • Blanchard, M.; Wright, K.; Gale, J. D., A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels. Phys. Chem. Miner. 2005.
  • Blanchard, M.; Wright, K.; Gale, J. D., Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model. Phys. Chem. Miner. 2005, 32, 332-338.
  • Blyth, K. M.; Ogden, M. I.; Phillips, D. N.; Pritchard, D.; Van Bronswijk, W., Intercalates-Exciting Compounds for Solid-State Chemistry Studies. J. Chem. Educ. 2005, 82, (3), 453-455.
  • Blyth, K. M.; Ogden, M. I.; Phillips, D. N.; Pritchard, D.; Van Bronswijk, W., Reduction of Ilmenite with Charcoal. J. Chem. Educ. 2005, 82, (3), 456-458.
  • Bohr, H.; Jalkanen, K. J., Spectroscopic studies of small biomolecules in condensed phases. In Condensed Matter Theory, 2006; pp 375-391.
  • Bohr, H. B.; Jalkanen, K. J.; Malik, F. B., Electronic pathways in photoactivated repair of UV mutated DNA. Mod. Phys. Lett. B 2005, 19, (11), 473-487.
  • Chantrenne, P.; Barrat, J. L.; Blase, X.; Gale, J. D., An analytical model for the thermal conductivity of silicon nanostructures. J. Appl. Phys. 2005, 97.
  • Chittleborough, D.; Treagust, D. F.; Mamiala, T. L.; Mocerino, M., Students' perceptions of the role of models in the process of science and in the process of learning. Res. Sci. Technol. Educ. 2005, 23, (2), 195-212.
  • Chittleborough, D.; Treagust, D. F.; Mocerino, M., Non-major chemistry students' learning strategies: Explaining their choice and examining the implications for teaching and learning. Sci. Educ. Int. 2005, 16, 5-21.
  • Chiu, M. E.; Slater, B.; Gale, J. D., Simulating the dissolution and growth of Zeolite Beta C. Angew Chem. Int. Ed. 2005, (44), 1213 - 1217.
  • Clover, D.; Kinsella, B.; Pejcic, B.; DeMarco, R., The influence of microstructure on the corrosion rate of various carbon steels. J. Appl. Electrochem. 2005, 35, 139-149.
  • Coombes, D. S.; Catlow, C. R. A.; Gale, J. D.; Rohl, A. L.; Price, S. L., Calculation of Attachment Energies and Relative Volume Growth Rates as an Aid to Polymorph Prediction. Cryst. Growth Des. 2005, 5, (3), 879-885.
  • DeMarco, R.; Jiang, Z.-T.; Pejcic, B.; Poinern, E., An In Sity Synchrotron Radiation Grazing Incidence X-Ray Diffraction Study of Carbon Dioxide Corrosion. J. Electrochem. Soc. 2005, 152, (10), B389-B392.
  • DeMarco, R.; Lowe, A.; Sercombe, M.; Singh, P., An electrochemical impedance spectroscopy and scanning electron microscopy study of the influence of positive plate compression on the electrochemical behaviour of lead-acid batteries. Electrochimica 2005, 8.
  • Durnie, W.; DeMarco, R.; Kinsella, B.; Jefferson, A.; Pejcic, B., Predicting the Adsorption Properties of Carbon Dioxide Corrosion Inhibitors Using a Structure-Activity Relationship. J. Electrochem. Soc. 2005, 152, (1), B1-B11.
  • Fleming, S. D.; Morton, J. R.; Rohl, A. L.; Ward, C. B., Interatomic Potentials for Simulating MnO2 Polymorphs. Mol. Simulat. 2005, 31, (1), 25-32.
  • Fleming, S. D.; Rohl, A. L., GDIS: a visualization program for molecular and periodic systems. Z. Kristall. 2005, 220, 580-584.
  • Freij, S. J.; Parkinson, G. M., Surface morphology and crystal growth mechanism of gibbsite in industrial Bayer liquors. Hydrometallurgy 2005, 78, (3-4), 246-255.
  • Gale, J. D., GULP: Capabilities and prospects. Z. Kristall. 2005, 220, 552-554.
  • Gale, J. D., Interatomic Potential Models for Ionic Material. In Handbook of Materials Modeling., Yip, S., Ed. Springer: 2005; Vol. Volume 1: Methods and Models.
  • Glasser, L., Reaction to "The Concept of Ionic Strength Eighty Years after Its Introduction in Chemistry". J. Chem. Educ. 2005, 82, (2), 212.
  • Glasser, L.; Brooke Jenkins, H. D., Predictive thermodynamics for condensed phases. Chem. Soc. Rev. 2005, 34, 866-874.
  • Han, Z.; Zhu, H.; Shi, J.; Parkinson, G. M., Mesoporous CdS Nanomaterial with Moderate Pore Size. J. Mater. Chem. 2005, TBA, (TBA), TBA.
  • Hantsch, U.; Winkler, B.; Pickard, C. J.; Gale, J. D., Theoretical Investigation of Moganite. Eur. J. Mineral. 2005, 17, (1), 21-30.
  • Harrowfield, J. M.; Ogden, M. I.; Skelton, B. W.; White, A. H., Alfred Werner revisited: Some subtleties of complex ion synthesis and isomerism. C. R. Chimie 2005, 8, 121-128.
  • Head, J.; Bucat, R.; Mocerino, M.; Treagust, D., Exploring Student's Abilities to Use Two Different Styles of Structural Representation in Organic Chemistry. Can. J. Sci. Math. Technol. Educ. 2005, 5, (1), 133-152.
  • Hobbs, C.; Kantorovich, L.; Gale, J. D., An ab initio study of C60 adsorption on the Si(001) surface. Surf. Sci. 2005, 591, 45-55.
  • Jalkanen, K. J.; Jurgensen, J. W.; Degtyarenko, I. M., Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-Phenyloxirane (A comparative theoretical and spectroscopic vibrational study). Adv. Quantum Chem. 2005, 50, 91-124.
  • Jalkanen, K. J.; Wurtz Jurgensen, V.; Claussen, A.; Rahim, A.; Jensen, G. M.; Wade, R. C.; Nardi, F.; Jung, C.; Degtyarenko, I. M.; Nieminen, R. M.; Herrmann, F.; Knapp-Mohammady, M.; Niehaus, T. A.; Frimand, K.; Suhai, S., Use of Vibrational Spectroscopy to Study Protein and DNA Structure, Hydration, and Binding of Biomolecules: A Combined Theoretical and Experimental Approach. Int. J. Quantum Chem. 2006, 106, 1160-1198.
  • Jones, F.; Mocerino, M.; Ogden, M. I.; Oliveira, A.; Parkinson, G. M., Bio-Inspired Calix[4]arene Additives for Crystal Growth Modification of Inorganic Materials. Cryst. Growth Des. 2005, 5, (6), 2336-2343.
  • Jones, F.; Ogden, M. I.; Parkinson, G. M.; Rohl, A. L., Comparison of the effect growth inhibitors have on an isostructural pair of salts. CrystEngComm 2005, 7, (52), 320-323.
  • Jones, F.; Rohl, A. L., Empirical molecular modelling of crystal growth modifiers. Mol. Simulat. 2005, 31, (6-7), 393-398.
  • Jones, F.; Rohl, A. L.; Ogden, M. I.; Parkinson, G. M. In Scale formation and inhibition (The interaction EDTA has with barite), ISIC16, Dresden, 2005; Dresden, 2005.
  • Kawamura, H.; Yamaguchi, T.; Nair, B. N.; Nakagawa, K.; Nakao, S., Dual-Ion Conducting Lithium Zirconate-Based Membranes for High Temperature CO2 Separation. J. Chem. Eng. Jpn. 2005, 38, (5), 322-328.
  • Loan, M.; Parkinson, G. M.; Richmond, W. R., The effect of zinc sulfide on phase transformations of ferrihydrite. Am. Mineral. 2005, 90, 258-261.
  • Loan, M.; Richmond, W. R.; Hockridge, J.; St Pierre, T. G.; Hart, R.; Newman, O. G. M.; Farrow, J. B.; Parkinson, G. M. In Characterization of IronIII Oxyhydroxides in Hydrometallurgical Residues, The Minerals, Metals and Materials Society (TMS), 2005; 2005; pp 13-31.
  • Loan, M.; Richmond, W. R.; Parkinson, G. M., On the crystal growth of nanoscale schwertmannite. J. Cryst. Growth 2005, 275, 1875 - 1881.
  • Lou, X.; Vijayasekaran, S.; Sugiharti, R.; Robertson, T., Morphological and topographic effects on calcification tendency of pHEMA hydrogels. Biomaterials 2005, 26, 5808-5817.
  • Minakshi, M.; Singh, P.; Issa, T.; Thurgate, S.; DeMarco, R., Lithium insertion into manganese dioxide electrode in MnO2/Zn aqueous battery part III. Electrochemical behavior of y-MnO2 in aqueous lithium hydroxide electrolyte. J. Power Sources 2005, 153, 165-169.
  • Nair, B.; Suzuki, T.; Yoshino, Y.; Gopalakrishnan, S.; Sugawara, T.; Nakao, S.; Taguchi, H., An Oriented Nanoporous Membrane Prepared by Pulsed Laser Deposition. Adv. Mater. 2005, 17, 1136-1140.
  • Ogden, M. I.; Skelton, B. W.; White, A. H., Sythesis and structural studies of a lanthanide complex of a calix[4]arene tris-amide. C. R. Chimie 2005, 8, 181 -187.
  • Paglia, G.; Rohl, A. L.; Buckley, C. E.; Gale, J. D., 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. Phys. Rev. B 2005, 71, (22), 224115-1 - 224115-16.
  • Piana, S., Structure and energy of a DNA dodecamer under tensile load. Nucleic Acids Res. 2005, 33, (22), 7029-7038.
  • Piana, S.; Gale, J. D., Understanding the Barriers to Crystal Growth: Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution. J. Am. Chem. Soc. 2005, 127, 1975-1982.
  • Piana, S.; Reyhani, M.; Gale, J. D., Simulating micrometre-scale crystal growth from solution. Nature 2005, 438, (3), 70 - 73.
  • Piana, S.; Taylor, Z.; Rothlisberger, U., Folding Pathways for Initiator and Effector Procaspases from Computer Simulations. Proteins: Struct., Funct., Bioinform. 2005, 59, 765-772.
  • Richmond, W. R.; Loan, M.; Newman, M.; Parkinson, G. M., Zinc sulfide as a solid phase additive for improving the processing characteristics of ferrihydrite residues. Hydrometallurgy 2005, 78, (3-4), 172-179.
  • Richmond, W. R.; Parkinson, G. M.; Jones, F.; Ogden, M. I.; Oliveira, A.; Reyhani, M.; Rohl, A. L., Linking Additive Structures to Nanoparticle Properties. J. Metastable Nanocryst. Mater. 2005, 23, 51 - 54.
  • Sastre, G.; Gale, J. D., Derivation of an Interatomic Potential for Fluoride-Containing Microporous Silicates and Germanates. Chem. Mater. 2005, 17, (4), 730-740.
  • Senyshyn, A.; Ehrenberg, H.; Vasylenchko, L.; Gale, J. D.; Bismayer, U., Computational study of LnGaO3 (Ln=La-Gd) perovskites. J. Phys.: Condens. Matter 2005, 17, 6217-6234.
  • Smith, A. M. L.; Hudson-Edwards, K. A.; Dubbin, W. E.; Wright, K., Dissolution of jarosite [KFe3(SO4)2(OH)6] at pH 2 and 8: Insights from batch experiments and computational modelling. Geochim. Cosmochim. Acta 2006, 70, 608-621.
  • Talbi, D.; Chandler, G. S.; Rohl, A. L., The interstellar gas-phase formatin of CO2 - Assisted or not by water molecules? Chem. Phys. 2005, 320, 214-228.
  • Walker, A. M.; Gale, J. D.; Slater, B.; Wright, K., Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology. Phys. Chem. Chem. Phys. 2005, 7, 3227-3234.
  • Walker, A. M.; Gale, J. D.; Slater, B.; Wright, K., Atomic scale modelling of the cores of dislocations in complex materials part 2: applications. Phys. Chem. Chem. Phys. 2005, 7, 3235-3242.
  • Wells, S.; Alfe, D.; Blanchard, L.; Brodholt, J.; Calleja, M.; Catlow, C. R. A.; Price, G. D.; Tyler, R.; Wright, K., Ab-initio simulations of magnetic iron sulphides. Mol. Simulat. 2005, 31, (5), 379-384.
  • Xu, Y.; DeMarco, R.; Shvarev, A.; Bakker, E., Reversible electrochemical monitoring of surface confined reactions at liquid-liquid interfaces by modulation of ion transfer fluxes. Chem. Commun. 2005, 3074-3076.
  • Yoshino, Y.; Suzuki, T.; Nair, B. N.; Taguchi, H.; Itoh, N., Development of tubular substrates, silica based membranes and membrane modules for hydrogen separation at high temperature. J. Membr. Sci.2005, 267, 8-17.