Recent Publications
[ 2009 | 2008 | 2007 | 2006 | 2005 | 1997 - 2004 ]
2009
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)
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)
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
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.