Parker, Stephen - University of Bath - Department of Chemistry

研究领域

Computer Simulation of Surfaces Predictive Modelling of the Structure and Reactivity of Catalysts Computer Simulation of Ceramic and Mineral Crystal Structures

近期论文

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Pesce, G., Molinari, M., Grant, R., Parker, S. and Ball, R., 2016. Experimental and computational study of the dissolution mechanism of Portlandite nano-crystals. In: Euro AFM Forum, 2016-06-22 - 2016-06-24, Ecole de physique, University of Geneva. Azough, F., Cernik, R. J., Schaffer, B., Kepaptsoglou, D., Ramasse, Q. M., Bigatti, M., Ali, A., MacLaren, I., Barthel, J., Molinari, M., Baran, J. D., Parker, S. C. and Freer, R., 2016. Tungsten bronze barium neodymium titanate (Ba6-3nNd8+2nTi18O54) an intrinsic nanostructured material and its defect distribution. Inorganic Chemistry, 55 (7), pp. 3338-3350. Azough, F., Freer, R., Yeandel, S. R., Baran, J. D., Molinari, M., Parker, S. C., Guilmeau, E., Kepaptsoglou, D., Ramasse, Q., Knox, A., Gregory, D., Paul, D., Paul, M., Montecucco, A., Siviter, J., Mullen, P., Li, W., Han, G., Man, E. A., Baig, H., Mallick, T., Sellami, N., Min, G. and Sweet, T., 2016. Ba6?3xNd8+2xTi18O54 tungsten bronze:a new high-temperature n-type oxide thermoelectric. Journal of Electronic Materials, 45 (3), pp. 1894-1899. Grant, J., Pesce, G. L., Ball, R. J., Molinari, M. and Parker, S. C., 2016. An experimental and computational study to resolve the composition of dolomitic lime. RSC Advances, 6 (19), pp. 16066-16072. Srivastava, D., Azough, F., Freer, R., Combe, E., Funahashi, R., Kepaptsoglou, D. M., Ramasse, Q. M., Molinari, M., Yeandel, S. R., Baran, J. D. and Parker, S. C., 2015. Crystal structure and thermoelectric properties of Sr-Mo substituted CaMnO3:a combined experimental and computational study. Journal of Materials Chemistry C, 3 (47), pp. 12245-12259. Brincat, N. A., Molinari, M., Allen, G. C., Storr, M. T. and Parker, S. C., 2015. Density functional theory calculations of defective UO2 at U3O7 stoichiometry. Journal of Nuclear Materials, 467 (Part 2), pp. 724-729. Baran, J. D., Molinari, M., Kulwongwit, N., Azough, F., Freer, R., Kepaptsoglou, D., Ramasse, Q. M. and Parker, S. C., 2015. Tuning thermoelectric properties of misfit layered cobaltites by chemically induced strain. Journal of Physical Chemistry C, 119 (38), pp. 21818-21827. Arrouvel, C., Peixoto, T. C., Valerio, M. E.g. and Parker, S. C., 2015. Lithium migration at low concentration in TiO2 polymorphs. Computational and Theoretical Chemistry, 1072, pp. 43-51. Eder, S. D., Fladischer, K., Yeandel, S. R., Lelarge, A., Parker, S. C., S?nderg?rd, E. and Holst, B., 2015. A giant reconstruction of α-quartz (0001) interpreted as three domains of nano dauphine twins. Scientific Reports, 5, 14545. Pesce, G., Ball, R., Grant, R., Yeandel, S. and Parker, S., 2015. Atomistic modelling for the construction industry. In: 35th Cement and Concrete Science Conference (CCSC35), 2015-08-26 - 2015-08-28, Scotland. Skelton, J. M., Tiana, D., Parker, S. C., Togo, A., Tanaka, I. and Walsh, A., 2015. Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors. Journal of Chemical Physics, 143 (6), 064710. Pesce, G., Ball, R., Grant, R., Yeandel, S., Parker, S. and Molinari, M., 2015. Experimental Investigation for the Development and Validation of Atomistic Models in Construction. In: 16th International Conference on Non-conventional Materials and Technologies (NOCMAT 2015), 2015-08-10 - 2015-08-13. Nekoueian, K., Hotchen, C. E., Amiri, M., Sillanp??, M., Nelson, G. W., Foord, J. S., Holdway, P., Buchard, A., Parker, S. C. and Marken, F., 2015. Interfacial electron shuttling processes across Kolliphor?EL monolayer grafted electrodes. ACS Applied Materials and Interfaces, 7 (28), pp. 15458-15465. Srivastava, D., Azough, F., Molinari, M., Parker, S. C. and Freer, R., 2015. High-temperature thermoelectric properties of (1 ? x) SrTiO3 ? (x) La1/3NbO3 ceramic solid solution. Journal of Electronic Materials, 44 (6), pp. 1803-1808. Da Silva, E. L., Skelton, J. M., Parker, S. C. and Walsh, A., 2015. Phase stability and transformations in the halide perovskite CsSnI3. Physical Review B, 91 (14), 144107. Skelton, J. M., Da Silva, E. L., Crespo-Otero, R., Hatcher, L. E., Raithby, P. R., Parker, S. C. and Walsh, A., 2015. Electronic excitations in molecular solids:bridging theory and experiment. Faraday Discussions, 177, pp. 181-202. 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. Brincat, N. A., Parker, S. C., Molinari, M., Allen, G. C. and Storr, M. T., 2015. Density functional theory investigation of the layered uranium oxides U3O8 and U2O5. Dalton Transactions, 44 (6), pp. 2613-2622. 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.