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 molecular dynamics approach to modelling oxygen diffusion in PLA and PLA clay nanocomposites
Lightfoot, J., Castro Dominguez, B., Buchard, A. & Parker, S. C., 21 May 2023, In: Materials Advances. 4, 10, p. 2281-2291Research output: Contribution to journal › Article › peer-review
Open Access -
Real-time insight into the multistage mechanism of nanoparticle exsolution from a perovskite host surface
Calì, E., Thomas, M. P., Vasudevan, R., Wu, J., Gavalda-Diaz, O., Marquardt, K., Saiz, E., Neagu, D., Unocic, R. R., Parker, S. C., Guiton, B. S. & Payne, D. J., 29 Mar 2023, In: Nature Communications. 14, 1, 1754.Research output: Contribution to journal › Article › peer-review
Open Access -
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 AccessFile6 Citations (SciVal)65 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 Access1 Citation (SciVal) -
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 Access3 Citations (SciVal)
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 "Assessing molecular simulation to the analysis of lipid monolayer reflectometry"
Grant, R. (Creator), Smith, A. (Creator), Rawle, J. (Creator), Barlow, D. (Creator), Lawrence, J. (Creator), Parker, S. (Creator), Edler, K. (Creator) & McCluskey, A. (Creator), University of Bath, 26 Jun 2019
DOI: 10.15125/BATH-00586, https://github.com/arm61/sim_vs_trad
Dataset
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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
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Data for "Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon Interactions"
Skelton, J. (Creator), Burton, L. (Researcher), Parker, S. (Supervisor), Walsh, A. (Project Leader), Kim, C. (Researcher), Soon, A. (Supervisor), Buckeridge, J. (Researcher), Sokol, A. A. (Researcher), Catlow, C. R. A. (Supervisor), Togo, A. (Researcher) & Tanaka, I. (Supervisor), University of Bath, 10 Aug 2016
DOI: 10.15125/BATH-00258, http://dx.doi.org/10.1103/PhysRevLett.117.075502
Dataset