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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 Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

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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

Critical mass application on emergent nanomaterials

Parker, S.

1/08/1831/07/22

Project: Research council

Tuning
Catalysis
Microscopic examination
Imaging techniques

Energy Materials: Computational Solutions

Islam, M., Parker, S. & Walsh, A.

20/05/1319/05/19

Project: Research council

Computational methods
Solid oxide fuel cells (SOFC)
Energy conversion
Energy storage
Electronic structure

DL-MONTE Monte Carlo Simulation of Condensed Phases

Parker, S.

31/03/1530/03/18

Project: Research council

Galaxies
Computer simulation
Chemical engineering
Virtual reality
Physics

Research Output 2005 2019

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

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

Living in the salt-cocrystal continuum: indecisive organic complexes with thermochromic behaviour

Raithby, P., Jones, C., Skelton, J., Parker, S., Walsh, A., Wilson, C. & Thomas, L., 7 Feb 2019, In : CrystEngComm.

Research output: Contribution to journalArticle

Open Access
File

surfinpy: A Surface Phase Diagram Generator

Symington, A., Molinari, M., Parker, S., Marmier, A. & Tse, J., 20 Feb 2019, In : The Journal of Open Source Software. 4, 34, 1210.

Research output: Contribution to journalConference article

Open Access
File
1 Citations (Scopus)

An atomistic building block description of C-S-H - Towards a realistic C-S-H model

Kunhi Mohamed, A., Parker, S. C., Bowen, P. & Galmarini, S., 1 May 2018, In : Cement and Concrete Research. 107, p. 221-235 15 p.

Research output: Contribution to journalArticle

Silicic Acid
Calcium silicate
Hydrates
Cements
Defect structures

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, R. (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

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