Projects per year
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
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.
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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
Network
Recent external collaboration on country level. Dive into details by clicking on the dots.
Projects 2002 2022
Multiscale Tuning of Interfaces and Surfaces for Energy Applications
1/01/17 → 31/12/20
Project: Research council
Tuning
Catalysis
Microscopic examination
Imaging techniques
Prog Runliang Zhu (Fellow) - Understanding the Co-sorption of Heavy Metal Cations and Oxsyanions at (oxhydro)oxide-water Interfaces
1/10/15 → 30/09/19
Project: Research council
Energy Materials: Computational Solutions
Islam, M., Parker, S. & Walsh, A.
20/05/13 → 29/12/19
Project: Research council
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
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 journal › Article
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 journal › Article
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 journal › Article
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 journal › Article
Open Access
File
2
Citations
(Scopus)
DL_MONTE: a multipurpose code for Monte Carlo simulation
Brukhno, A. V., Grant, J., Underwood, T. L., Stratford, K., Parker, S. C., Purton, J. A. & Wilding, N. B., 1 Feb 2019, In : Molecular Simulation.Research output: Contribution to journal › Article
Open Access
Datasets
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
DOI: 10.15125/BATH-00240
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
DOI: 10.15125/BATH-00321
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
DOI: 10.15125/BATH-00548
Dataset
Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions"
Skelton, J. (Creator), University of Bath, 10 Aug 2016
DOI: 10.15125/BATH-00258, http://dx.doi.org/10.1103/PhysRevLett.117.075502
Dataset
Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"
Azough, F. (Creator), Ekren, D. (Creator), Srivastava, D. (Creator), Parker, S. (Creator), Freer, R. (Creator), University of Bath, 19 Dec 2017
DOI: 10.15125/BATH-00463
Dataset
Thesis
A computational study of the adsorption of water and carbon dioxide at oxide surfaces
Author: Allen, J., 1 Aug 2009Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
An Investigation of the Structure, Stability and Transport of Hydrogen in Uranium Oxides
Author: Flitcroft, J., 13 Feb 2018Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Atomistic simulation of thermal transport in oxide nanomaterials
Author: Yeandel, S., 30 Oct 2015Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Atomistic Simulation of Uranium Dioxide Interfaces
Author: Williams, N., 6 Jun 2014Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD
File
Atomistic Simulations of Zeolite Surfaces and the Zeolite -Water Interfaces: Towards an Understanding of Zeolite Growth
Author: Gren, W., 1 Jun 2010Supervisor: Parker, S. (Supervisor)
Student thesis: Doctoral Thesis › PhD