Computational and theoretical chemistry

The study of chemical structure, bonding and reactivity in chemical systems using mathematical and computational methods, or the development of such methods. This research area includes both development of new computational and theoretical methods, and the application and adaptation of existing techniques to meet new challenges.

We will continue to support the level of research and training in this field, and 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.

During the current Delivery Plan period, we aim to deliver:

  • A community which plays a key role in multidisciplinary research across Research Councils
  • A well-connected strategy working with the 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 the forthcoming 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 (e.g. Criticat, Molecular Modelling in Materials Science, Theory and Modelling in Chemical Sciences). We will look to increase links to training aspects of the wider CDT landscape (e.g. in computational materials science, mathematical modelling and data science)
  • A high profile for leaders in this area by encouraging links through Collaborative Computational Projects (CCPs) and involvement in international code development

Over the course of the last Delivery Plan, this area has become a critical enabler of UK research and innovation (Evidence source 1,2). Many researchers now include computational and theoretical elements in their projects to help predict results, saving time and effort (Evidence source 3).

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 (e.g. 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 (Evidence source 4). 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 (Evidence source 5). 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 (Evidence source 6).

CCPs are well-established Research Council-funded groups of projects that bring together major UK research groups in common research fields (Evidence source 7). A number of these have direct and/or underpinning relevance to this research area.

A recent EPSRC call for software development via the Research Infrastructure Theme resulted in Computational and Theoretical Chemistry being one of the major recipients of funding.

ESPRC has recently announced £20 million in funding for 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.

This research area is vital to delivering the following Ambitions in the Healthy, Connected, and Productive Nation Outcomes:

H2: Improve prevention and public health
H4: Develop future therapeutic technologies

Computational techniques are crucial to healthcare, with large-throughput screening and computational modelling increasingly at the forefront of drug discovery.

C1: Enable a competitive, data-driven economy
C5: Design for an inclusive, innovative and confident digital society

Software development and new/innovative methods of sharing and analysing big data are relevant, through outputs including new software codes, the ability to interpret large datasets and direct input into future national computer infrastructure.

P2: Affordable solutions for national needs

This research area can contribute by enabling new ideas in the computation and advanced modelling of chemistry.

  1. Research Excellence Framework (REF) 2014.
  2. Nobel Prize in Chemistry, (2013).
  3. Department for Business, Innovation & Skills (BIS), International Comparative Performance of the UK Research Base (PDF), (2013).
  4. HEC, Annual Report, (2016).
  5. EPSRC, Hector Impact Report, (2014).
  6. ARCHER science case (EPSRC internal).
  7. EPSRC, CCPs mid-term review, (2013).

Research area connections

This diagram shows the top 10 connections between Research Areas within the EPSRC research portfolio. The depth of the segment relates to value of grants and the width of the segment relates to the number of grants shared by those two Research Areas. Please click to see the related Research Area rationale.


We aim to maintain this area as a proportion of the EPSRC portfolio.

Visualising our Portfolio (VoP)
Visualising our portfolio (VoP) is a tool for users to visually interact with the EPSRC portfolio and data relationships.

EPSRC support by research area in Computational and theoretical chemistry (GoW)
Search EPSRC's research and training grants.

Contact Details

In the following table, contact information relevant to the page. The first column is for visual reference only. Data is in the right column.

Name: Nyree Hill
Job title: Portfolio Manager
Organisation: EPSRC
Telephone: 01793 444341