Prof Stephen Parker
Profile
The focus of our research is in developing and applying novel computer simulation techniques to extend our understanding of the structure, stability and reactivity of ceramics and minerals at the atomic level. There are broadly three main areas where we apply these techniques, firstly the structure and stability of solid surfaces, secondly chemical reactions occurring at solid surfaces and finally, the modification of crystal structures.
Research Interests
- Computer Simulation of Surfaces
- Predictive Modelling of the Structure and Reactivity of Catalysts
- Computer Simulation of Ceramic and Mineral Crystal Structures
Publications
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, 2013 (49), pp. 5259-5261.
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.
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.
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.
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.
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.
