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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

Fingerprint Dive into the research topics where Steve Parker is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

  • 2 Similar Profiles
Density functional theory Chemical Compounds
Ions Chemical Compounds
Cerium compounds Chemical Compounds
Oxides Chemical Compounds
Nanoparticles Chemical Compounds
Water Chemical Compounds
Adsorption Chemical Compounds
Carbonation Chemical Compounds

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Projects 2002 2022

Tuning
Catalysis
Microscopic examination
Imaging techniques
Computational methods
Solid oxide fuel cells (SOFC)
Energy conversion
Energy storage
Electronic structure
Galaxies
Computer simulation
Chemical engineering
Virtual reality
Physics

Research Output 2005 2019

7 Downloads (Pure)

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., 8 May 2019, In : Journal of Applied Crystallography. 2019, 52, p. 1-4 4 p.

Research output: Contribution to journalArticle

Open Access
File

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

Mccluskey, A., Grant, R., Smith, A., Rawle, J., Barlow, D., Lawrence, J., Parker, S. & Edler, K., 22 Mar 2019, (Accepted/In press) In : Journal of Physics Communications.

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., 22 Feb 2019, In : Physical Chemistry Chemical Physics .

Research output: Contribution to journalArticle

Open Access
52 Downloads (Pure)

Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity.

Molinari, M., Symington, A., Sayle, D. C., Sakthivel, T., Seal, S. & Parker, S., 23 Jan 2019, In : ACS Applied Biomaterials.

Research output: Contribution to journalArticle

Open Access
File

Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries

Symington, A. R., Molinari, M., Brincat, N. A., Williams, N. R. & Parker, S. C., 31 Aug 2019, In : Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 377, 2152, 20190026.

Research output: Contribution to journalArticle

Open Access
File

Datasets

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

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

Dataset 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), University of Bath, 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