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
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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Critical mass application on emergent nanomaterials
Engineering and Physical Sciences Research Council
1/08/18 → 30/06/23
Project: Research council
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IAA-Bringing state-of-the-art Monte Carlo molecular simulation to new communities
Underwood, T., Underwood, T. & Parker, S.
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., Düren, T. & Underwood, T.
Engineering and Physical Sciences Research Council
1/07/21 → 30/06/22
Project: Research council
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Multiscale Tuning of Interfaces and Surfaces for Energy Applications
Engineering and Physical Sciences Research Council
1/01/17 → 30/06/21
Project: Research council
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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
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A comparative study of oxygen diffusion in PET and PEF using molecular modelling: Computational Insights into the Mechanism for Gas Transport in Bulk Polymer Systems
Lightfoot, J., Castro Dominguez, B., Parker, S. & Buchard, A., 25 Jan 2022, In: Macromolecules. 55, 2, p. 498-510 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile14 Downloads (Pure) -
Rapid Plasma Exsolution from an A-site Deficient Perovskite Oxide at Room Temperature
Khalid, H., Wu, J. & Parker, S., 1 Dec 2022, In: Advanced Energy Materials. 12, 45, 11 p., 2201131.Research output: Contribution to journal › Article › peer-review
Open Access -
Structural dynamics of Schottky and Frenkel defects in ThO2: A density-functional theory study
Moxon, S., Skelton, J., Tse, J. S., Flitcroft, J., Togo, A., Cooke, D. J., Lora Da Silva, E., Harker, R. M., Storr, M. T., Parker, S. C. & Molinari, M., 28 Jan 2022, In: Journal of Materials Chemistry A. 10, 4, p. 1861-1875 15 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Adsorption of phosphate and cadmium on iron (oxyhydr)oxides: A comparative study on ferrihydrite, goethite, and hematite
Liu, J., Zhu, R., Ma, L., Fu, H., Lin, X., Parker, S. C. & Molinari, M., 1 Feb 2021, In: Geoderma. 383, 114799.Research output: Contribution to journal › Article › peer-review
6 Citations (SciVal) -
An atomistic modelling investigation of the defect chemistry of SrTiO3 and its Ruddlesden-Popper phases, Srn+1TinO3n+1 (n = 1–3)
Wood, N. D., Teter, D. M., Tse, J. S., Jackson, R. A., Cooke, D. J., Gillie, L. J., Parker, S. C. & Molinari, M., 30 Nov 2021, In: Journal of Solid State Chemistry. 303, 122523.Research output: Contribution to journal › Article › peer-review
Open Access
Datasets
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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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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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Dataset for "Prospects for engineering thermoelectric properties in La1/3NbO3 ceramics revealed via atomic-level characterization and modelling"
Kepaptsoglou, D. (Project Member), Baran, J. (Project Member), Azough, F. (Creator), Ekren, D. (Creator), Srivastava, D. (Creator), Molinari, M. (Researcher), Parker, S. (Creator), Ramasse, Q. M. (Project Member) & Freer, R. (Creator), University of Bath, 19 Dec 2017
DOI: 10.15125/BATH-00463
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. J. (Creator), Campbell, R. A. (Creator) & Arnold, T. (Creator), University of Bath, 26 Feb 2019
DOI: 10.15125/BATH-00548
Dataset
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Data for "A rapidly-reversible absorptive and emissive vapochromic Pt(II) pincer-based chemical sensor"
Bryant, M. (Data Collector), Skelton, J. (Creator), Hatcher, L. (Project Member), Stubbs, C. (Project Member), Madrid, E. (Project Member), R. Pallipurath, A. (Project Member), Thomas, L. (Project Member), Woodall, C. (Project Member), Christensen, J. (Project Member), Fuertes, S. (Project Member), Robinson, T. (Project Member), Beavers, C. (Project Member), Teat, S. J. (Project Member), Warren, M. (Project Member), Pradaux-Caggiano, F. (Project Member), Walsh, A. (Project Member), Marken, F. (Project Member), Carbery, D. (Project Member), Parker, S. (Project Member), Mckeown, N. B. (Project Member), Malpass-evans, R. (Project Member), Carta, M. (Project Member) & Raithby, P. (Project Leader), University of Bath, 27 Nov 2017
DOI: 10.15125/BATH-00440
Dataset