Theoretical and Computational Chemistry

This interdisciplinary programme in Theoretical and Computational Chemistry at the University of Oxford offers students an exceptional opportunity to explore the fundamental principles that underpin chemical phenomena through advanced theoretical and computational methods. Designed for those with a strong background in chemistry, physics, or applied mathematics, the course provides a comprehensive education in the principles of quantum mechanics, statistical mechanics, and molecular modelling techniques. Students will develop proficiency in using state-of-the-art computational tools and software to simulate molecular properties, reaction mechanisms, and material behavior, enabling them to address complex scientific questions with precision and insight.

The programme combines rigorous theoretical foundations with practical computational skills, preparing graduates for careers in academia, industry, or research institutions. Students will have access to cutting-edge facilities and laboratories, working alongside leading experts in the field. Throughout the course, students undertake a variety of modules covering topics such as electronic structure theory, molecular dynamics, cheminformatics, and the application of computational methods to biological systems. Emphasis is placed on developing critical thinking and problem-solving abilities, as well as the capacity to interpret and communicate scientific findings effectively.

In addition to coursework, students participate in research projects, often collaborating with Oxford’s world-renowned research groups. These projects allow practical application of learned techniques to real-world problems, fostering innovative thinking and technical mastery. The programme also emphasizes the importance of ethical research practices and the societal impact of scientific advancements. Graduates of the programme will be well-equipped to contribute to scientific progress in fields such as pharmaceuticals, materials science, environmental chemistry, and nanotechnology. Overall, this programme offers an enriching academic experience that combines theoretical depth with practical application, positioning students at the forefront of developments in chemical research and computational science.

The MSc consists of a set of training modules and a short project. The eight compulsory core modules are as follows:

• Quantum Mechanics
• Statistical Mechanics
• Mathematics 1
• Statistics
• Computer Programming and Numerical Methods
• Methods of Computer Simulation
• Electronic Structure Theory
• Software Development Training

You will also select five optional modules from the following for assessment:

• Applied Computational Chemistry
• Biomolecular Simulation
• Mathematics 2
• Quantum Mechanics in Condensed Phases
• Intermolecular Potentials
• Chemical Informatics
• Chemical Reaction Dynamics
• Advanced Statistical Mechanics
• Advanced Quantum Mechanics

You will also be required to undertake a six-week project, with an allocated supervisor, for which you must submit a project report for assessment. 

Students on the MSc in Theoretical and Computational Chemistry (Stand-Alone) are taught alongside the first-year Theory and Modelling in Chemical Sciences (EPSRC Centre for Doctoral Training) cohort.

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 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.

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.

Applicants with substantial professional experience are welcome.

• Official transcript(s)
• CV/résumé
• Statement of purpose/personal statement: 1,000 to 1,500 words
• References/letters of recommendation:Three overall, generally academic

ENGLISH LANGUAGE REQUIREMENTS

Higher level

The Theoretical and Computational Chemistry program at the University of Oxford offers a range of funding opportunities to support students throughout their studies. Funding sources include scholarships, bursaries, and grants provided by the university, governmental bodies, and various charitable organizations. Students admitted to the program are encouraged to apply for scholarships such as the Oxford Graduate Scholarships, which are awarded based on academic merit and financial need. Additionally, several research councils, including UK Research and Innovation (UKRI), offer doctoral training awards to eligible students pursuing research degrees in chemistry. International students may also be eligible for specific scholarships designed to promote diversity and inclusion within the university. Funding applications often require submission of academic transcripts, personal statements, and references, and students are advised to meet the university’s application deadlines to maximize their chances of securing financial support. Aside from university-funded scholarships, students can explore external funding options, including industry-sponsored fellowships and government-sponsored research grants. The university also offers financial guidance and support through dedicated student advisory services, which assist applicants in navigating the complex landscape of funding opportunities and requirements. For students pursuing a taught Master’s degree, the program may include stipend allowances and fee waivers, depending on the source of funding. The comprehensive financial support available ensures that students can focus on their academic and research activities without undue financial stress. Overall, Oxford’s commitment to funding excellence in scientific research encourages the best students from around the world to engage in cutting-edge theoretical and computational chemistry research without financial barriers.

Theoretical and Computational Chemistry at the University of Oxford offers an advanced and interdisciplinary approach to understanding chemical processes at the molecular level. The program is designed for students with a strong background in chemistry, physics, or related sciences, aiming to develop expertise in the application of theoretical models and computational techniques to solve complex chemical problems. It combines rigorous training in quantum mechanics, statistical mechanics, and chemical physics with practical skills in the use of state-of-the-art computational software. Students will explore a broad range of topics, including molecular dynamics, electronic structure theory, spectroscopy, reaction mechanisms, and materials science. The curriculum typically includes coursework, laboratory work, and research projects, often culminating in a dissertation that contributes to cutting-edge scientific knowledge. The program emphasizes the integration of theory with experiment, preparing graduates for careers in academia, industry, or research institutions. Students have access to Oxford’s extensive research facilities and collaborate with leading scientists in the field. The program fosters critical thinking, problem-solving, and independent research skills, equipping students with a deep understanding of chemical phenomena and numerical techniques essential for advancing contemporary science. Graduates of this program are well-positioned to contribute to innovations in drug discovery, renewable energy, nanotechnology, and other key areas of scientific development. The program’s heritage of academic excellence and its dynamic research environment make it an ideal choice for aspiring theoretical and computational chemists seeking to make impactful scientific contributions.