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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.

  • 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

Critical mass application on emergent nanomaterials

Parker, S.


Project: Research council

Microscopic examination
Imaging techniques

Energy Materials: Computational Solutions

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


Project: Research council

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

Energy Materials: Computational Solutions

Islam, M. & Parker, S.


Project: Research council

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

Research Output 2005 2018

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
Defect structures

Combined EXAFS and ab initio study of copper complex geometries adsorbed on natural illite

Martins, D. M. S., Mirão, J. P., Göttlicher, J., Molinari, M., Steininger, R., Parker, S. C. & Gonçalves, M. A. 1 Feb 2018 In : Applied Clay Science. 152, p. 73-82 10 p.

Research output: Contribution to journalArticle


Contrasting Transient Photocurrent Characteristics for Thin Films of Vacuum-Doped “Grey” TiO2 and “Grey” Nb2O5

Araújo, M. A., Gromboni, M. F., Marken, F., Parker, S., Peter, L., Turner, J., Aspinall, H. C., Black, K. & Mascaro, L. 2018 In : Applied Catalysis B: Environmental. 42 p.

Research output: Contribution to journalArticle

Oxygen vacancies
Thin films
Spray pyrolysis

Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte

Canepa, P., Dawson, J. A., Sai Gautam, G., Statham, J. M., Parker, S. C. & Islam, M. S. 8 May 2018 In : Chemistry of Materials. 30, 9, p. 3019-3027 9 p.

Research output: Contribution to journalArticle

Solid electrolytes
Energy storage
Solid state devices

Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling

Kepaptsoglou, D., Baran, J., Azough, F., Ekren, D., Srivastava, D., Molinari, M., Parker, S. C., Ramasse, Q. M. & Freer, R. 2018 In : Inorganic Chemistry. 57, 1, p. 45-55

Research output: Contribution to journalArticle

thermal conductivity
Seebeck effect
Thermal conductivity


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


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


An experimental and computational study to resolve the composition of dolomitic lime.

Grant, R. (Creator), Pesce, G. (Creator), Ball, R. (Creator), Parker, S. (Creator), University of Bath, 18 Jan 2016