Area of investment and support

Computational and theoretical chemistry

This research area looks at the study of chemistry by computational or theoretical means, or development of new computational and theoretical methods.

• Partners involved: Engineering and Physical Sciences Research Council (EPSRC)

The scope and what we're doing

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.

Why we're doing it

This area is a critical enabler of UK research and innovation. Many researchers now include computational and theoretical elements in their projects to help predict results, saving time and effort.

The area is now vastly interdisciplinary, affecting science, society and the economy in many areas. For instance, one in every three scientific papers published in the UK contains references to computational chemistry and one in five to density functional theory (DFT). Pharma, for example, is now often highly dependent on new and improved computational techniques for rational drug discovery. Similarly, this research area is of key importance to catalysis, synthetic chemistry and many other fields of industry.

Computational and theoretical chemistry research in the UK has played a leading role or formed an integral part of international collaborations to  produce many major High Performance Computing (HPC) software packages – for example, Molpro, Q-Chem ONETEP, Turbomol and CHARMM.

The Centre Européen de Calcul Atomique et Moléculaire (CECAM) has a large UK footprint in the research field. This research area is also internationally leading in many related spheres of research, including DFT and quantum chemistry simulation.

Computational infrastructure requirements are of increasing national importance, with this research area being one of the largest users of the Advanced Research Computing High End Resource (ARCHER), the national HPC service.

Two of the seven High End Computing (HEC) Consortia – Materials Chemistry Consortium (MCC) and BioSim – that have been allocated time on ARCHER – are very relevant to this area. Overall, allocations show that, since the service commenced, computational and theoretical chemistry has been awarded the second-highest amount of time by the ARCHER Resource Allocation Process (RAP) and has also gained significant time through EPSRC quality-led grants that have been awarded.

Collaborative computational projects (CCPs) are well-established, research council-funded groups of projects that bring together major UK research groups in common research fields. A number of these have direct or underpinning relevance to this research area.

An EPSRC funding opportunity for software development through the Research Infrastructure theme resulted in computational and theoretical chemistry being one of the major recipients of funding.

In 2019, EPSRC announced £20 million in Tier 2 (regional level) funding for computational facilities. Of the six funded, the £4 million Materials Hub is directly relevant to this research area, with the others inevitably having indirect interests.

View evidence sources used to inform our research strategies

Past projects, outcomes and impact

Visualising our portfolio (VoP) is a tool for users to visually interact with the EPSRC portfolio and data relationships. Find out more about research area connections and funding for Computational and Theoretical Chemistry.

Find previously funded projects on Grants on the Web

Last updated: 17 August 2023