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Graduate

MSc in Theoretical and Computational Chemistry

Theory is the foundation of modern chemistry: it provides a framework to understand structure and reactivity. This course places a strong emphasis on the mathematical basis that underpins theoretical chemistry and its many applications.

Full time

Open
Upcoming application deadline for 2027-28 entry:
12:00 midday UK time on Friday 13 November 2026

Expected length
12 months
Expected start date
September 2027
English language level
Higher level required

Application deadlines

12:00 midday UK time

Applications more likely to receive earlier decisions

12:00 midday UK time

Final application deadline for Oxford scholarships

12:00 midday UK time

Expected to be the final application deadline

After the final application deadline has passed, this course may remain open or reopen if places are available.

Horizontal banner with model of abstract molecular structure.

A molecular structure model (Getty Images / frentusha)

About the course

This MSc course places a strong emphasis on the fundamental theories that underpin the rapidly expanding field of computational and theoretical chemistry. The development of both hard- and software over the past decade means that the electronic structure of molecules and materials and simulations of their dynamic properties has become a routine component of many research projects. In this course, we focus on the core aspects of mathematics, physics and chemistry that underpin these applications.

The first term (Michaelmas term) of the course covers core elements of mathematics, quantum mechanics and statistical mechanics, and also introduces students to aspects of programming and software development. In the second term, we start to introduce applications of these core elements in a range of modern contexts, including machine learning and molecular simulation. Students are also assigned a research project at this stage, and are introduced to the skills needed to search the scientific literature and build a coherent proposal. These then form the basis for a short research project to be conducted over the long vacation, which allows students to develop skills in a field of interest to them.

The course suits students with a keen interest in the core elements of physical science – maths, physics and chemistry – and how these come together in state-of-the-art applications such as molecular simulation, electronic structure theory and machine learning.

Course structure

This section provides an overview of the course structure, while details of the individual course components are provided below.

The MSc course consists of a set of eight core modules; and a range of optional modules, from which students select five. 

Each module consists of lectures, classes and workshops and will be assessed either by a piece of coursework or by a written examination.

In addition, you will also be required to undertake a short research project with an allocated supervisor. The project will take place over the long vacation. A list of possible supervisors and projects will be provided, from which you will select a topic.

Core components

You will undertake eight core courses and a short project.

Option modules

You will select five option modules from a list that varies from year to year. Examples of modules that may be offered include:

Course details

Entry requirements

For entry in 2027-28

Funding and costs

College preference

Before you apply

Completing your application

Contact details