Search Results - "Gale, J D"

Wetting Properties of the CO2–Water–Calcite System via Molecular Simulations: Shape and Size Effects by Silvestri, A, Ataman, E, Budi, A, Stipp, S. L. S, Gale, J. D, Raiteri, P

“…Assessment of the risks and environmental impacts of carbon geosequestration requires knowledge about the wetting behavior of mineral surfaces in the presence…”
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Effect of a second-generation α2δ ligand (pregabalin) on visceral sensation in hypersensitive patients with irritable bowel syndrome by Houghton, L A, Fell, C, Whorwell, P J, Jones, I, Sudworth, D P, Gale, J D

“…Background: Visceral hypersensitivity is an important pathophysiological factor in irritable bowel syndrome (IBS). Pre-clinical studies suggest that the α2δ…”
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Three-dimensional kinetic Monte Carlo simulation of crystal growth from solution by Piana, S., Gale, J.D.

“…The growth of urea crystals from water and methanol solutions has been studied with kinetic Monte Carlo simulations. Parameters for the simulations were…”
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Defect interactions and ionic transport in scandia stabilized zirconia by Devanathan, R, Thevuthasan, S, Gale, J D

“…Classical molecular dynamics simulation has been used to study ionic transport in scandia-stabilized zirconia, as well as scandia and yttria-co-doped zirconia,…”
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The effect of work-hardening and pile-up on nanoindentation measurements by Gale, J. D., Achuthan, A.

“…Nanoindentation is performed on the cross-section of copper samples subjected to surface mechanical attrition treatment (SMAT). The cross-section of the SMAT…”
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Dopant and proton incorporation in perovskite-type zirconates by Davies, R.A., Islam, M.S., Gale, J.D.

“…Atomistic simulation techniques are used to investigate the energetics of defect and dopants, of oxygen migration and of proton incorporation in AZrO 3 (A=Ca,…”
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Atomistic simulation of the crystal structures and bulk moduli of TiO2 polymorphs by SWAMY, V, GALE, J. D, DUBROVINSKY, L. S

“…The crystal structures and bulk moduli of the known or proposed TiO2 polymorphs (which include the low-pressure forms rutile, anatase, brookite, TiO2(B),…”
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A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels by Blanchard, M., Wright, K., Gale, J. D.

“…Classical atomistic simulation techniques have been used to investigate the energies of hydrogen defects in Mg2SiO4 and Mg2GeO4 spinels. Ringwoodite…”
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Theoretical Study of Pu and Cs Incorporation in a Mono-silicate Neodymium Fluoroapatite Ca9Nd(SiO4)(PO4)5F2 by Meis, C, Gale, J. D, Boyer, L, Carpena, J, Gosset, D

“…In the context of nuclear waste disposal, the possibility of incorporating selectively plutonium and cesium in a mono-silicate neodymium-fluoroapatite…”
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Importance of dispersion in density functional calculations of cesium chloride and its related halides by Zhang, F., Gale, J. D., Uberuaga, B. P., Stanek, C. R., Marks, N. A.

“…The ionic compound cesium chloride adopts a cubic crystal structure bearing the same name. However, ab initio electronic structure calculations based on…”
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Wetting Properties of the CO 2 -Water-Calcite System via Molecular Simulations: Shape and Size Effects by Silvestri, A, Ataman, E, Budi, A, Stipp, S L S, Gale, J D, Raiteri, P

“…Assessment of the risks and environmental impacts of carbon geosequestration requires knowledge about the wetting behavior of mineral surfaces in the presence…”
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An interatomic potential model for carbonates allowing for polarization effects by Archer, T. D., Birse, S. E. A., Dove, M. T., Redfern, S. A. T., Gale, J. D., Cygan, R. T.

“…An empirical model for investigating the behaviour of CaCO3 polymorphs incorporating a shell model for oxygen has been created. The model was constructed by…”
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A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite {10.4} in an Aqueous Environment by Silvestri, A, Budi, A, Ataman, E, Olsson, M. H. M, Andersson, M. P, Stipp, S. L. S, Gale, J. D, Raiteri, P

“…Density functional theory (DFT) with semiempirical dispersion corrections (DFT-D2) has been used to calculate the binding energy of a CO2 molecule on the…”
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Lithium Intercalation into Vanadium Pentoxide:  a Theoretical Study by Braithwaite, J. S, Catlow, C. R. A, Gale, J. D, Harding, J. H

“…The atomic and electronic structures of three Li x V2O5 phases have been investigated using plane wave calculations based on density functional theory. We show…”
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Role of the Zeolitic Environment in Catalytic Activation of Methanol by Štich, I, Gale, J. D, Terakura, K, Payne, M. C

“…We present an extensive study of the initial stages of the methanol to gasoline conversion in the framework of the ab initio molecular dynamics approach. We…”
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The broad‐spectrum anti‐emetic activity of the novel non‐peptide tachykinin NK1 receptor antagonist GR203040 by Gardner, C.J., Twissell, D.J., Dale, T.J., Gale, J.D., Jordan, C.C., Kilpatrick, G.J., Bountra, C., Ward, P.

“…1 Following our earlier observations that the tachykinin NK1 receptor antagonist CP‐99,994 is an effective anti‐emetic in ferrets, we have examined the…”
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The General Utility Lattice Program (GULP) by Gale, Julian D., Rohl, Andrew L.

“…The General Utility Lattice Program (GULP) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new…”
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Understanding the Kinetics of Barium Sulfate Precipitation from Water and Water–Methanol Solutions by Jones, F, Piana, S, Gale, J. D

“…It is well understood that the solvent can affect precipitation kinetics, and all chemists are very familiar with the notion that adding an organic solvent to…”
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Atomistic simulation of Mg2SiO4 and Mg2GeO4 spinels: a new model by Blanchard, M., Wright, K., Gale, J. D.

“…We have developed a new interatomic potential model for the simulation of ringwoodite, the high-pressure phase of Mg2SiO4, and its low-pressure analogue,…”
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In Situ Study of Reactive Intermediates of Methanol in Zeolites from First Principles Calculations by Shah, R, Gale, J. D, Payne, M. C

“…Nonlocal periodic density functional calculations have been used to examine the stability of various possible reactive intermediates resulting from the initial…”
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