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
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Collaborations and top research areas from the last five years
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Projects
- 22 Finished
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Accelerating Materials Discovery: Integrating Machine Learned Force Fields (MLFF) with Monte Carlo Simulations
Parker, S. (PI) & Zhou, J. S. (Researcher)
Engineering and Physical Sciences Research Council
1/07/25 → 31/12/25
Project: Research council
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IAA-Bringing state-of-the-art Monte Carlo molecular simulation to new communities
Underwood, T. (PI) & Parker, S. (CoI)
Engineering and Physical Sciences Research Council
1/07/23 → 31/12/23
Project: Research council
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Improving the performance of large-scale simulations in DL_MONTE
Parker, S. (PI), Düren, T. (CoI) & Underwood, T. (Researcher)
Engineering and Physical Sciences Research Council
1/07/21 → 30/06/22
Project: Research council
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Critical mass application on emergent nanomaterials
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/08/18 → 30/06/23
Project: Research council
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Multiscale Tuning of Interfaces and Surfaces for Energy Applications
Parker, S. (PI)
Engineering and Physical Sciences Research Council
1/01/17 → 30/06/21
Project: Research council
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A computational high throughput search of symmetric tilt grain boundaries in cerium oxide
Vigorito, S., Statham, J., Tse, J., Symington, A. R., Underwood, T. L., Watson, G. W., Möbus, G., Parker, S., Gillie, L. J., Cooke, D. J. & Molinari, M., 1 May 2025, In: Acta Materialia. 289, 15 p., 120719.Research output: Contribution to journal › Article › peer-review
Open Access -
Modelling phosphate and arsenate adsorption on cerium dioxide: A density functional theory study
Ta, K. M., Symington, A. R., Flitcroft, J. M., Gillie, L. J., Cooke, D. J., Zhu, R., Gonçalves, M. A., Parker, S. C. & Molinari, M., 1 Nov 2025, In: Applied Surface Science. 708, 163619.Research output: Contribution to journal › Article › peer-review
Open Access4 Citations (SciVal) -
Sorption of arsenate on cerium oxide: a simulated infrared and Raman spectroscopic identification
Ta, K. M., Wisdom, D. O., Gillie, L. J., Cooke, D. J., Zhu, R., Gonçalves, M. A., Parker, S. C. & Molinari, M., 10 Jan 2025, (E-pub ahead of print) In: Environmental Science: Nano.Research output: Contribution to journal › Article › peer-review
Open Access -
The Buffering Activity of Ceria toward Reactive Oxygen Species: A Density Functional Theory Perspective
Ta, K. M., Neal, C. J., Coathup, M., Seal, S., Gillie, L. J., Cooke, D. J., Parker, S. C. & Molinari, M., 3 Jul 2025, In: The Journal of Physical Chemistry C. 129, 26, p. 11989-12005 17 p.Research output: Contribution to journal › Article › peer-review
Open Access3 Citations (SciVal) -
The effect of co-adsorbed H2O2, CO2and H2O on CeO2nanoparticle morphology: A density-functional theory study
Moxon, S., Flitcroft, J. M., Skelton, J. M., Gillie, L. J., Cooke, D. J., Parker, S. C. & Molinari, M., 31 Dec 2025, In: Ceramics International. 51, 30 Part A, p. 62540-62553 14 p.Research output: Contribution to journal › Article › peer-review
Open Access
Datasets
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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
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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
DOI: 10.15125/BATH-00240
Dataset
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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. (Creator), Campbell, R. (Creator) & Arnold, T. (Creator), University of Bath, 26 Feb 2019
DOI: 10.15125/BATH-00548, https://github.com/arm61/lipids_at_airdes
Dataset
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Dataset for Tungsten Bronze Barium Neodymium Titanate (Ba6-3nNd8+2nTi18O54): an Intrinsic Nanostructured Material and its Defect Distribution
Molinari, M. (Creator), Baran, J. (Creator) & Parker, S. (Creator), University of Bath, 2016
DOI: 10.15125/BATH-00174
Dataset
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An experimental and computational study to resolve the composition of dolomitic lime.
Grant, J. (Creator), Pesce, G. (Creator), Ball, R. (Creator) & Parker, S. (Creator), University of Bath, 18 Jan 2016
DOI: 10.15125/BATH-00170
Dataset