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Personal profile

Research interests

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

Personal website

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Projects

  • Research Output

    Investigating surface properties and lithium diffusion in brookite-TiO2

    Arrouvel, C. & Parker, S. C., 1 Jan 2020, In : Journal of the Brazilian Chemical Society. 31, 1, p. 51-65 15 p.

    Research output: Contribution to journalArticle

    Open Access

    An introduction to classical molecular dynamics simulation for experimental scattering users

    Mccluskey, A., Grant, R., Symington, A., Snow, T., Doutch, J., Morgan, B., Parker, S. & Edler, K., 1 Jun 2019, In : Journal of Applied Crystallography. 52, 3, p. 665-668 4 p.

    Research output: Contribution to journalArticle

    Open Access
    9 Downloads (Pure)

    Assessing molecular simulation for the analysis of lipid monolayer reflectometry

    McCluskey, A., Grant, R., Smith, A. J., Rawle, J. L., Barlow, D. J., Lawrence, M. J., Parker, S. C. & Edler, K. J., 3 Jul 2019, In : Journal of Physics Communications. 3, 7, p. 1-12 13 p., 075001.

    Research output: Contribution to journalArticle

    Open Access

    Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers

    McCluskey, A., Sanchez Fernandez, A., Edler, K., Parker, S., Jackson, A. J., Campbell, R. A. & Arnold, T., 21 Mar 2019, In : Physical Chemistry Chemical Physics . 21, 11, p. 6133-6141 9 p.

    Research output: Contribution to journalArticle

    Open Access
    2 Citations (Scopus)

    Datasets

    Data set for Carbonation of Hydrous Materials at the Molecular Level: a ToF-SIMS, Raman and DFT Study

    Grant, J. (Creator), Pesce, G. (Creator), Parker, S. (Creator), Molinari, M. (Creator), Ball, R. (Creator), University of Bath, 2 Feb 2017

    Dataset

    Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity

    Parker, S. (Creator), Molinari, M. (Creator), Yeandel, S. (Creator), University of Bath, 2016

    Dataset

    ESI for "Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers"

    Mccluskey, A. (Creator), Sanchez Fernandez, A. (Creator), Edler, K. (Creator), Parker, S. (Creator), Jackson, A. J. (Creator), Campbell, R. A. (Creator), Arnold, T. (Creator), Zenodo, 26 Feb 2019

    Dataset

    Thesis

    A computational study of the adsorption of water and carbon dioxide at oxide surfaces

    Author: Allen, J., 1 Aug 2009

    Supervisor: Parker, S. (Supervisor)

    Student thesis: Doctoral ThesisPhD

    File

    An Investigation of the Structure, Stability and Transport of Hydrogen in Uranium Oxides

    Author: Flitcroft, J., 13 Feb 2018

    Supervisor: Parker, S. (Supervisor)

    Student thesis: Doctoral ThesisPhD

    File

    Atomistic simulation of thermal transport in oxide nanomaterials

    Author: Yeandel, S., 30 Oct 2015

    Supervisor: Parker, S. (Supervisor)

    Student thesis: Doctoral ThesisPhD

    File

    Atomistic Simulation of Uranium Dioxide Interfaces

    Author: Williams, N., 6 Jun 2014

    Supervisor: Parker, S. (Supervisor)

    Student thesis: Doctoral ThesisPhD

    File

    Atomistic Simulations of Zeolite Surfaces and the Zeolite -Water Interfaces: Towards an Understanding of Zeolite Growth

    Author: Gren, W., 1 Jun 2010

    Supervisor: Parker, S. (Supervisor)

    Student thesis: Doctoral ThesisPhD