The work we do is highly collaborative and multidisciplinary and can broadly be split into three overlapping themes:
1) National Crystallography Service (NCS, www.ncs.ac.uk) & Physical Sciences Data-science Service (PSDS, www.psds.ac.uk)
These national centres provide centralised facilities for UK researchers at a level that is beyond that achievable in any single institution. The NCS provides data collection and crystal structure analysis for the UK chemistry community. It also performs projects based on more advanced techniques, involving a dedicated team of experts employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. The PSDS provides national-level access to databases and is building infrastructure on top of these to drive and support data-driven approaches to scientific discovery.
2) Structural Chemistry
We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering).
My research focusses on computational tools, technologies and platforms and how they enable interdisciplinary problems to be solved in engineering and science.His team in the Computational Engineering and Design Group is applying and developing high performance and cloud computing in a variety of collaborative interdisciplinary computational science and engineering projects. These include:
High Performance and novel Computing SystemsCloud Computing and commercial distributed computing - which led to a spin out companyApplied computational algorithms Computational electromagnetics– which led to the formation of a spin-off company.New algorithms such as meshless methods and fast solvers.Data Management
Simon is also Director of the Microsoft Institute for High Performance computing where he demonstrates why, where and how current and future Microsoft tools and technologies can be exploited to enable engineering and scientific research to deliver faster, cheaper and better results.
