Predicting Reactivity and Stability with Computational Chemistry: What are the Limits of Chemical Space?

Funded TMCS DPhil Project (UK Students Only)

The size of chemical space, containing all possible molecular structures, is vast. However, many of these structures are inherently unstable, and can never be made. Understanding whether a molecule is stable enough to be synthetically feasible is therefore vital for the design and preparation of new medicines and materials. Traditionally, this problem has been approached with approximate rules-of-thumb, chemical intuition or trial-and-error. In this project, we will develop new methods for the large-scale computation of thermochemistry of organic molecules. This will involve performing calculations using molecular quantum mechanics (computational chemistry), the automation of computational workflows and the development of new structure-stabilty relationships with machine learning (chemical/molecular informatics). This will be applied to study the boundaries of physically-relevant chemical space and applied to areas such as drug-discovery and materials design.

This DPhil project is fully-funded for four years and will be carried out under the supervision of Dr Robert Paton in the Department of Chemistry and the University of Oxford, as part of the EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences (http://tmcs.ac.uk). The successful candidate will be enrolled in the TMCS CDT, receiving integrated, in-depth training in the core activities of fundamental theory, software development, and application to contemporary research challenges. They will have full access to the dedicated facilities and high-performance computing provided to TMCS students. Successful completion of the year 1 programme will be followed by this PhD project in years 2–4.

For further information on the host group, see http://paton.chem.ox.ac.uk and to discuss any details of the project informally, please contact Dr Robert Paton, Tel: +44 (0) 1865 275465.

Applications should be submitted to the University of Oxford’s online graduate application form. If you have any questions regarding the application procedure, please contact the Oxford Chemistry Admissions Coordinator, Aga Borkowska.

You should specify clearly on the application form that you are applying for the EPSRC Centre for Doctoral Training in Theory and Modelling in Chemical Sciences (for which the course code number is RQ1). We recommend that you contact Dr Paton in advance, and ensure that you clearly state the project specified above. In the event that this project has been allocated, your application will still be considered for direct admission.

You are advised to apply as soon as possible. There are three main application deadlines during the year: 18th November 2016, 20th January 2017 and 10th March 2017, although we will consider applications throughout the academic year until available places are filled. A shortlist of applicants will be interviewed by the CDT Leadership Team.

The National Minimum Doctoral Stipend (i.e. tax-free) for 2016/17 is £14,296