EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences.

Lead Research Organisation: University of Oxford
Department Name: Theory and Modelling in Chem Sci CDT


Theory and modelling plays an increasingly central role in chemistry and related sciences, providing the means to understand, predict and design new molecules and new materials. It is of central scientific importance now, and is vital for key high-tech sectors of economic importance to the UK. The field is interdisciplinary - building on chemical, physical, mathematical and computational principles - but is founded on a common set of ideas and research methods.

Yet in the UK at large graduate training in the field is generally inadequate, for three main reasons:
1. Research in theory and modelling requires knowledge and skills that chemical scientists do not acquire during their undergraduate studies.
2. Training has traditionally taken place within the confines of particular sub-areas (quantum chemistry, materials
modelling, bio-molecular simulation, statistical mechanics and so on).
3. Most UK universities lack the staff required to provide coherent doctoral training across the subject, and none individually can deliver the breadth of our proposed CDT.
In consequence, such training as currently takes place is usually piecemeal and inefficient, operates within inhibiting confines, and fails to expose students to both the breadth and unity of the field.

For these reasons a structured, cohort-based approach to graduate training is imperative. The need for improved breadth and depth of training is further demanded by industry, and is necessary for the UK to leverage competitive advantage from significant recent investment in high performance computing. Together with our industrial partners, we have thus designed an innovative, student-centred training programme that will deliver the doctoral scientists needed by academia and industry to capitalise on the central role of modelling in chemical and allied sciences, and to develop the theory needed to realise a new generation of computational techniques.

Our training will follow a 1+3 model, with all year-1 students based in Oxford, and awarded an MSc at the end of year-1. Considerable training will take place before student-led choice of PhD projects, enabling an informed choice to be made. Delivered by 21 'core' faculty from O-B-S, the course will contain both core modules containing underpinning material all students must know, ranging from basic theory and mathematics, to software engineering and methods of computer simulation; together with a diverse range of option modules, enabling students to tailor a learning-route to their evolving interests. Modules will include formal lectures, plus an integrated range of student-centred learning and skills-training activities, often peer-to-peer, and including problem-based and computer-aided learning.

The course will further contain a series of seminars, and a team-based creative workshop, on Software Development; two 6-week projects under the supervision of a CDT staff member (some in collaboration with industrial partners); and a series of Research Showcase Seminars aimed in particular at exposing CDT students to the research of potential doctoral advisors.

Cohort-centred training activities will also take place in years 2-4, including HPC training in year-2, exploiting the excellent infrastructure and expertise available in our universities, and delivered in partnership with external providers; a 3-day Annual CDT Symposium; a Residential Teamworking Course; a series of cohort-centred, informal student seminars; a further range of cohort-tailored transferable skills training, and public engagement activities; and an Industry Careers Forum.

Engagement with the wider UK community is central to our vision for the CDT. Four students p/a will be able to participate in our year-1 CDT programme, before proceeding to a PhD in a university outside O-B-S. The National Training Schools in Theoretical Chemistry will also become a flagship CDT outreach activity.

Planned Impact

Modelling and simulation are playing an increasingly central role in all branches of science, both in Universities and in
industry, partly as a result of increasing computer power and partly through theoretical developments that provide more reliable models. Applications range from modelling chemical reactivity to simulation of hard, glassy, soft and biological materials; and modelling makes a decisive contribution to industry in areas such as drug design and delivery, modelling of reactivity and catalysis, and design of materials for opto-electronics and energy storage.

The UK (and all other leading economies) have recognised the need to invest heavily in High-Performance Computing to maintain economic competitiveness. We will deliver impact by training a generation of students equipped to develop new theoretical models; to provide software ready to leverage advantage from emerging computer architectures; and to pioneer the deployment of theory and modelling to new application domains in the chemical and allied sciences.

Our primary mechanisms for maximizing impact are:

(i) Through continual engagement, from the beginning, with industrial partners and academic colleagues to ensure clarity about their real training needs.
(ii) By ensuring that theory, as well as software and application, forms an integral part of training for all of our students: this is prioritised because the highest quality theoretical research in this area has led to game-changing impacts.
(iii) Through careful construction of a training model that emphasizes the importance of providing robust and sustainable software solutions for long-term application of modelling and simulation to real-world problems.
(iv) By an extensive programme of outreach activities, designed to ensure that the wider UK community derives direct and substantial benefit from our CDT, and that the mechanisms are in place to share best practice.


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