Theory and Modelling in Chemical Sciences (EPSRC Centre for Doctoral Training)

About the course

The three primary activities in theoretical and computational chemistry are the development of new theory, implementation of methods as reliable software, and application of such methods to a host of challenges in chemical and related sciences. The aim of this programme is to train new research students to deliver all these outcomes. 

The first year is a set of training modules leading to an MSc, followed by a transfer to the DPhil or PhD programme for successful students in one of the participating universities (Oxford, Bristol or Southampton) as appropriate.

In the first year you will study a number of compulsory core courses, including:

  • Mathematics
  • Quantum Mechanics
  • Introduction to Programming
  • Statistical Mechanics
  • Statistics and Data Handling
  • Software Development in Python
  • Responsible Research, Innovation and Ethics.

You will also select a number of optional courses, which may include:

  • Applied Computational Chemistry
  • Biomolecular Simulation
  • Mathematics II
  • Quantum Mechanics in Condensed Phases
  • Intermolecular Potentials
  • Chemical InformaticsReaction Dynamics
  • Advanced Quantum Mechanics
  • Advanced Statistical Mechanics
  • New Frontiers in Computational Science
  • Molecular Electronic Structure Theory
  • Computational Methods in Materials Science
  • Methods of Simulation
  • Software Engineering.

In addition, you will be required to undertake one short project with an allocated supervisor, at one of the three participating universities. Each project will be assessed based on a report that you will submit thereafter.

You will also be required to attend two transferable skills courses in the year, organised by the CDT administrator.

The compulsory and optional courses are assessed in various ways detailed on the course website. If you are successful in the first-year assessments, you will be awarded an MSc in Theoretical and Computational Chemistry, and you may transition to the DPhil or PhD in one of the three participating institutions. A termly report is submitted by your supervisor throughout the course. After seven terms you must pass Transfer of Status, which is to ensure that you do have the potential to gain a doctorate.

Research proceeds with termly reporting throughout the next two years, and there is the opportunity to follow further courses during this period. By the end of the third year you must pass Confirmation of Status, which is to ensure that you are on track to complete the thesis within a reasonable time.

The MSc degree is examined by assessment of set work for each of the modules offered and the six-week project. A board of examiners will be appointed by the University. The DPhil degree is examined by thesis and oral examination by two examiners, one of whom is normally from Oxford and one from elsewhere.

Graduate destinations

The department runs a number of activities in close cooperation with the Careers Service, including an annual careers conference, CV workshops and visits from many employers. The programme also has strong engagement with industrial partners.

Other courses in this area

Changes to the course

The University will seek to deliver this course in accordance with the description set out in this course page. However, there may be situations in which it is desirable or necessary for the University to make changes in course provision, either before or after registration. For further information, please see our page on changes to courses.

Entry requirements for entry in 2019-20

Within equal opportunities principles and legislation, applications will be assessed in the light of an applicant’s ability to meet the following entry requirements:

1. Academic ability

Proven and potential academic excellence

Applicants are normally expected to be predicted or have achieved a first-class or strong upper second-class undergraduate degree with honours (or equivalent international qualifications), as a minimum, in chemistry, physics, materials science or a related discipline, with an appropriate background in mathematics, quantum mechanics and statistical mechanics.

For applicants with a degree from the USA, the minimum GPA sought is 3.6 out of 4.0.

However, entrance is very competitive and most successful applicants have a first-class degree or the equivalent.

A previous master's degree (either an integrated master's degree or standalone) is preferred but is not required.

Applicants with substantial professional experience are welcome.

If you hold non-UK qualifications and wish to check how your qualifications match these requirements, you can contact the National Recognition Information Centre for the United Kingdom (UK NARIC).

No Graduate Record Examination (GRE) or GMAT scores are sought.

Other appropriate indicators will include:

Supporting documents

You will be required to supply supporting documents with your application, including references and an official transcript. See 'How to apply' for instructions on the documents you will need and how these will be assessed.

Performance at interview(s)

Interviews are normally held as part of the admissions process. The criteria for shortlisting are academic merit, references and motivation. Those who are shortlisted will be invited to attend an interview with the course leadership team. The interview is based on a series of structured questions and will last no longer than 45 minutes.


Prior publications are not expected.

2. English language requirement

Applicants whose first language is not English are usually required to provide evidence of proficiency in English at the higher level required by the University.

3. Availability of supervision, teaching, facilities and places

The following factors will govern whether candidates can be offered places:

  • The ability of the Department of Chemistry (in conjunction with Bristol and Southampton Universities) to provide the appropriate supervision, research opportunities, teaching and facilities for your chosen area of work. 
  • Minimum and maximum limits to the numbers of students who may be admitted to Oxford's research and taught programmes.

The provision of supervision, where required, is subject to the following points:

  • The allocation of graduate supervision is the responsibility of the Department of Chemistry (in conjunction with Bristol and Southampton Universities) and it is not always possible to accommodate the preferences of incoming graduate students to work with a particular member of staff. 

Where possible your academic supervisor will not change for the duration of your course. However, it may be necessary to assign a new academic supervisor during the course of study or before registration for reasons which might include sabbatical leave, maternity leave or change in employment.

4. Disability, health conditions and specific learning difficulties

Students are selected for admission without regard to gender, marital or civil partnership status, disability, race, nationality, ethnic origin, religion or belief, sexual orientation, age or social background.

Decisions on admission are based solely on the individual academic merits of each candidate and the application of the entry requirements appropriate to the course.

Further information on how these matters are supported during the admissions process is available in our guidance for applicants with disabilities.

5. Assessors

All recommendations to admit a student involve the judgment of at least two members of academic staff with relevant experience and expertise, and additionally must be approved by the Director of Graduate Studies or Admissions Committee (or equivalent departmental persons or bodies).

Admissions panels or committees will always include at least one member of academic staff who has undertaken appropriate training.

6. Other information

Whether you have yet secured funding is not taken into consideration in the decision to make an initial offer of a place, but please note that the initial offer of a place will not be confirmed until you have completed a Financial Declaration.

If you pass the MSc you will normally be permitted to progress to the second year of the programme. However, if you fail four or more modules of any type at the first attempt, you will not be permitted to progress to the second year of the programme.

In the case of students who require specific help to adjust to an academic programme or to a new range of skills, the leadership team will work with them to ensure that they have additional support.


The Centre for Doctoral Training (CDT) has its own dedicated offices, teaching space, and student break-out area. In your first year you will be allocated your own desk and computer in the CDT.

You will have access to the CDT’s IT facilities. Access is open at all times to the departmental IT network and extensive software is available. Departmental computers, software licences and the network are supported by departmental IT staff. Network access is available at all times via the VPN.

Library facilities will be available for your use, including internet access to all relevant recent journals. Books and older journal issues are available in the university science library, within a five minute walk from the CDT.

Throughout your course, support will be available from your college, your project supervisor, the course leadership team, the administrator and the director of studies.


There are over 1,000 full graduate scholarships available across the University, and these cover your course fees and provide a grant for living costs. If you apply by the relevant January deadline and fulfil the eligibility criteria you will be automatically considered. Over two thirds of Oxford scholarships require nothing more than the standard course application. Use the Fees, funding and scholarship search to find out which scholarships you are eligible for and if they require an additional application, full details of which are provided.


Annual fees for entry in 2019-20