This research area looks at the study of chemistry by computational or theoretical means, or development of new computational and theoretical methods.
This research area looks at the study of chemical structure, bonding and reactivity in chemical systems using mathematical and computational methods, or the development of such methods. This area includes both development of new computational and theoretical methods, and the application and adaptation of existing techniques to meet new challenges.
We will look to strengthen not only industrial links but also this area’s role in the wider computational research agenda. This will reinforce its role as a vital enabler for UK research and innovation.
A key goal is to reach across disciplines with research and enable take-up of ideas. The demographic of this research area is healthy, with a number of centres for doctoral training (CDTs) active.
We aim to deliver:
- a community which plays a key role in multidisciplinary research across research councils
- a well-connected strategy working with the Research Infrastructure theme to ensure that this area’s substantial impact in terms of computational infrastructure is well-connected with our physical sciences strategies
- actionable and relevant output from software development activity, which will receive direct input from computational and theoretical chemists
- even stronger links with the pharma, catalysis and synthetic chemicals sectors, boosting the future health of these in the UK
- an integral part of a wider computational activity encompassing all of the physical sciences – an informal review may be used to assess this possibility and its advantages to the UK
- a good spread of computational CDTs – for example Criticat, Molecular Modelling in Materials Science, Theory and Modelling in Chemical Sciences, and to increase links to training aspects of the wider CDT landscape
- a high profile for leaders in this area by encouraging links through Collaborative Computational Projects (CCPs) and involvement in international code development.