Recent Publications

[ 2008 | 2007 | 2006 | 2005 | 1997 - 2004 ]

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.
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.
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.
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.
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.
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.
B Winkler, JD Gale, K Refson, DJ Wilson and V Milman (200) “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 and JD Gale (200) “Exploring the role of ions and amino acids in directing the growth of minerals from solution” Min Mag., 72, pp 279-282.
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.

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 MnO₂Polymorphs. 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 Iron^IIIOxyhydroxides 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.