Items by Parker, Stephen

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Number of items: 53.


Williams, N. R., Molinari, M., Parker, S. C. and Storr, M. T., 2015. Atomistic investigation of the structure and transport properties of tilt grain boundaries of UO2. Journal of Nuclear Materials, 458, pp. 45-55.

Skelton, J. M., Crespo-Otero, R., Hatcher, L. E., Parker, S. C., Raithby, P. R. and Walsh, A., 2015. Energetics, thermal isomerisation and photochemistry of the linkage-isomer system [Ni(Et4dien)(η2-O,ON)(η1-NO2)]. CrystEngComm, 17 (2), pp. 383-394.

Brincat, N. A., Molinari, M., Parker, S. C., Allen, G. C. and Storr, M. T., 2015. Computer simulation of defect clusters in UO2 and their dependence on composition. Journal of Nuclear Materials, 456, pp. 329-333.

Brincat, N., Parker, S. C., Molinari, M., Allen, G. C. and Storr, M. T., 2014. Ab initio investigation of the UO3 polymorphs : Structural properties and thermodynamic stability. Inorganic Chemistry, 53 (23), pp. 12253-12264.

Tompsett, D. A., Parker, S. C. and Islam, M. S., 2014. Rutile (β-)MnO2 surfaces and vacancy formation for high electrochemical and catalytic performance. Journal of the American Chemical Society, 136 (4), pp. 1418-1426.

Driscoll, R., Wolverson, D., Mitchels, J. M., Skelton, J., Parker, S., Molinari, M., Khan, I., Geeson, D. and Allen, G. C., 2014. A Raman spectroscopic study of uranyl minerals from Cornwall, UK. RSC Advances, 4 (103), 59137–59149.

Bristow, J. K., Tiana, D., Parker, S. C. and Walsh, A., 2014. Defect chemistry of Ti and Fe impurities and aggregates in Al 2 O 3. Journal of Materials Chemistry A, 2 (17), pp. 6198-6208.

Srivastava, D., Azough, F., Molinari, M., Parker, S. C. and Freer, R., 2014. Forthcoming. High-temperature thermoelectric properties of (1 − x) SrTiO3 − (x) La1/3NbO3 ceramic solid solution. Journal of Electronic Materials

Whiteside, A., Fisher, C.A.J., Parker, S.C. and Islam, S., 2014. Particle shapes and surface structures of olivine NaFePO4 in comparison to LiFePO. Physical Chemistry Chemical Physics, 16 (39), pp. 21788-21794.

Molinari, M., Tompsett, D.A., Parker, S.C., Azough, F. and Freer, R., 2014. Structural, electronic and thermoelectric behaviour of CaMnO and CaMnO. Journal of Materials Chemistry A, 2 (34), pp. 14109-14117.

Tompsett, D.A., Parker, S.C. and Islam, M.S., 2014. Surface properties of α-MnO2 : Relevance to catalytic and supercapacitor behaviour. Journal of Materials Chemistry A, 2 (37), pp. 15509-15518.

Skelton, J. M., Parker, S. C., Togo, A., Tanaka, I. and Walsh, A., 2014. Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles. Physical Review B, 89, 205203.

Martins, D. M. S., Molinari, M., Gonc¸alves, M. A., Mirão, J. P. and Parker, S. C., 2014. Toward modeling clay mineral nanoparticles : the edge surfaces of pyrophyllite and their interaction with water. Journal of Physical Chemistry C, 118 (47), pp. 27308-27317.

Purton, J. A., Crabtree, J. C. and Parker, S. C., 2013. DL_MONTE : A general purpose program for parallel Monte Carlo simulation. Molecular Simulation, 39 (14-15), pp. 1240-1252.

Shapley, T. V., Molinari, M., Zhu, R. and Parker, S. C., 2013. Atomistic modeling of the sorption free energy of dioxins at clay-water interfaces. Journal of Physical Chemistry C, 117 (47), pp. 24975-24984.

Bhatta, U. M., Reid, D., Sakthivel, T., Sayle, T. X. T., Sayle, D., Molinari, M., Parker, S. C., Ross, I. M., Seal, S. and Möbus, G., 2013. Morphology and surface analysis of pure and doped cuboidal ceria nanoparticles. Journal of Physical Chemistry C, 117 (46), pp. 24561-24569.

Zhu, R., Molinari, M., Shapley, T.V. and Parker, S.C., 2013. Modeling the interaction of nanoparticles with mineral surfaces : adsorbed C60 on pyrophyllite. The Journal of Physical Chemistry A, 117 (30), pp. 6602-6611.

Sayle, T. X. T., Molinari, M., Das, S., Bhatta, U. M., Möbus, G., Parker, S. C., Seal, S. and Sayle, D. C., 2013. Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles. Nanoscale, 5 (13), pp. 6063-6073.

Bristow, J. K., Parker, S. C., A. Catlow, C. R., Woodley, S. M. and Walsh, A., 2013. Microscopic origin of the optical processes in blue sapphire. Chemical Communications, 49 (46), pp. 5259-5261.

Purton, J. A., Parker, S. C. and Allan, N. L., 2013. Monte Carlo simulation and free energies of mixed oxide nanoparticles. Physical Chemistry Chemical Physics, 15 (17), pp. 6219-6225.

Tompsett, D.A., Parker, S.C., Bruce, P.G. and Islam, M.S., 2013. Nanostructuring of β-MnO2 : The important role of surface to bulk ion migration. Chemistry of Materials, 25 (4), pp. 536-541.

Crabtree, J., Molinari, M., Parker, S. C. and Purton, J. A., 2013. Simulation of the adsorption and transport of CO2 on faujasite surfaces. Journal of Physical Chemistry C, 117 (42), pp. 21778-21787.

Rezende, M.V. D. S., Arrouvel, C., Parker, S. C., Rey, J.F.Q. and Valerio, M.E.G., 2012. Study of surfaces and morphologies of proteic sol–gel derived barium aluminate nanopowders: An experimental and computational study. Materials Chemistry and Physics, 136 (2-3), pp. 1052-1059.

Bhatta, U. M., Ross, I. M., Sayle, T. X. T., Sayle, D. C., Parker, S. C., Reid, D., Seal, S., Kumar, A. and Möbus, G., 2012. Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM study. ACS Nano, 6 (1), pp. 421-430.

Allen, J.P., Marmier, A. and Parker, S.C., 2012. Atomistic simulation of surface selectivity on carbonate formation at calcium and magnesium oxide surfaces. Journal of Physical Chemistry C, 116 (24), pp. 13240-13251.

Sayle, T. X. T., Cantoni, M., Bhatta, U. M., Parker, S. C., Hall, S. R., Möbus, G., Molinari, M., Reid, D., Seal, S. and Sayle, D. C., 2012. Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO2. Chemistry of Materials, 24 (10), pp. 1811-1821.

Molinari, M., Parker, S. C., Sayle, D. C. and Islam, M. S., 2012. Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria. Journal of Physical Chemistry C, 116 (12), pp. 7073-7082.

Allen, J. P., Scanlon, D. O., Parker, S. C. and Watson, G. W., 2011. Tin monoxide: Structural prediction from first principles calculations with van der Waals corrections. Journal of Physical Chemistry C, 115 (40), pp. 19916-19924.

Zhu, R., Chen, W., Shapley, T. V., Molinari, M., Ge, F. and Parker, S. C., 2011. Sorptive characteristics of organomontmorillonite toward organic compounds: a combined LFERs and molecular dynamics simulation study. Environmental Science & Technology, 45 (15), pp. 6504-6510.

Cummings, C. Y., Wadhawan, J. D., Nakabayashi, T., Haga, M.-a., Rassaei, L., Dale, S. E. C., Bending, S., Pumera, M., Parker, S. C. and Marken, F., 2011. Electron hopping rate measurements in ITO junctions: Charge diffusion in a layer-by-layer deposited ruthenium(II)-bis(benzimidazolyl)pyridine-phosphonate-TiO2 film. Journal of Electroanalytical Chemistry, 657 (1-2), pp. 196-201.

Lizarraga, R., Holmstrom, E., Parker, S. C. and Arrouvel, C., 2011. Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations. Physical Review B, 83 (9), 094201.

Spagnoli, D., Allen, J. P. and Parker, S. C., 2011. The structure and dynamics of hydrated and hydroxylated magnesium oxide nanoparticles. Langmuir, 27 (5), pp. 1821-1829.

Sayle, T. X. T., Inkson, B. J., Karakoti, A., Kumar, A., Molinari, M., Mobus, G., Parker, S. C., Seal, S. and Sayle, D. C., 2011. Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment. Nanoscale, 3 (4), pp. 1823-1837.

Zhu, R., Shapley, T. V., Molinari, M., Ge, F. and Parker, S. C., 2011. Structure of water saturated CTMA-montmorillonite hybrid: Molecular dynamics simulation investigation. Advanced Materials Research, 233-235, pp. 1872-1877.

Armstrong, A. R., Arrouvel, C., Gentili, V., Parker, S. C., Islam, M. S. and Bruce, P. G., 2010. Lithium coordination sites in LixTiO2(B): a structural and computational study. Chemistry of Materials, 22 (23), pp. 6426-6432.

Marmier, A., Lethbridge, Z. A. D., Walton, R. I., Smith, C. W., Parker, S. C. and Evans, K. E., 2010. ElAM: A computer program for the analysis and representation of anisotropic elastic properties. Computer Physics Communications, 181 (12), pp. 2102-2115.

Gren, W., Parker, S. C., Slater, B. and Lewis, D. W., 2010. Structure of zeolite A (LTA) surfaces and the zeolite A/water interface. Journal of Physical Chemistry C, 114 (21), pp. 9739-9747.

Aschauer, U., Spagnoli, D., Bowen, P. and Parker, S., 2010. Growth modification of seeded calcite using carboxylic acids: atomistic simulations. Journal of Colloid and Interface Science, 346 (1), pp. 226-231.

Marmier, A., Ntoahae, P. S., Ngoepe, P. E., Pettifor, D. G. and Parker, S. C., 2010. Negative compressibility in platinum sulfide using density-functional theory. Physical Review B, 81 (17), 172102.

Maphanga, R. R., Parker, S. C. and Ngoepe, P. E., 2009. Atomistic simulation of the surface structure of electrolytic manganese dioxide. Surface Science, 603 (21), pp. 3184-3190.

Hart, J. N., Parker, S. C. and Lapkin, A. A., 2009. Energy Minimization of Single-Walled Titanium Oxide Nanotubles. ACS Nano, 3 (11), pp. 3401-3412.

Allen, J. P., Gren, W., Molinari, M., Arrouvel, C., Maglia, F. and Parker, S. C., 2009. Atomistic modelling of adsorption and segregation at inorganic solid interfaces. Molecular Simulation, 35 (7), pp. 584-608.

Allen, J. P., Parker, S. C. and Price, D. W., 2009. Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces. Journal of Physical Chemistry C, 113 (19), pp. 8320-8328.

Arrouvel, C., Parker, S. C. and Islam, M. S., 2009. Lithium insertion and transport in the TiO2-B anode material: A computational study. Chemistry of Materials, 21 (20), pp. 4778-4783.

Aschauer, U., Bowen, P. and Parker, S. C., 2009. Oxygen vacancy diffusion in alumina: New atomistic simulation methods applied to an old problem. Acta Materialia, 57 (16), pp. 4765-4772.

Salje, E. K. H., Artacho, E., Austen, K. F., Bruin, R. P., Calleja, M., Chappell, H. F., Chiang, G. T., Dove, M. T., Frame, I., Goodwin, A. L., Kleese Van Dam, K., Marmier, A., Parker, S. C., Pruneda, J. M., Todorov, I. T., Trachenko, K., Tyer, R. P., Walker, A. M. and White, T. O. H., 2009. eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890), pp. 967-985.

Spagnoli, D., Banfield, J. F. and Parker, S. C., 2008. Free energy change of aggregation of nanoparticles. Journal of Physical Chemistry C, 112 (38), pp. 14731-14736.

Galmarini, S., Aschauer, U., Bowen, P. and Parker, S. C., 2008. Atomistic Simulation of Y-Doped alpha-Alumina Interfaces. Journal of the American Ceramic Society, 91 (11), pp. 3643-3651.

Dove, M.T., Calleja, M., Bruin, R., Wakelin, J., Tucker, M.G., Lewis, G.J., Hasan, S.M., Alexandrov, V.N., Keegan, M., Ballard, S., Tyer, R.P., Todorov, I., Wilson, P.B., Alfredsson, M., Price, G.D., Chapman, C., Emmerich, W., Wells, S.A., Marmier, A., Parker, S.C. and Du, Z., 2005. The eMinerals collaboratory : Tools and experience. Molecular Simulation, 31 (5), pp. 329-337.

Conference or Workshop Items

Rowlandson, J., Edler, K., Parker, S. and Ting, V., 2015. Characterisation of Nanoporous Carbons for Hydrogen Storage Materials. In: H2FC: Hydrogen & Fuel Cell SUPERGEN Researcher Conference, 2014-12-15 - 2014-12-17, Birmingham.

Rowlandson, J., Parker, S. C., Edler, K. J. and Ting, V., 2014. Analysis of porosity in activated carbons : Reconciling gas sorption with scattering data. In: 10th International Symposium on the Characterization of Porous Solids (COPS-X), 2014-05-11 - 2014-05-14, Granada.

Rowlandson, J., Ting, V. and Parker, S. C., 2014. Structural characterisation and molecular modelling of porous carbons for hydrogen storage. In: DTC symposium series - Hydrogen storage, 2014-01-30 - 2014-01-30, Bath.

Yeandel, S., Molinari, M., Parker, S., Sayle, D. C., Freer, R. and Azough, F., 2012. Atomistic simulations for nanostructured oxide thermoelectric materials. In: Material Research Society Fall Meeting 2012, 2012-11-01, Boston.

This list was generated on Tue Mar 31 04:20:22 2015 IST.