Master's Programme in Chemistry – Theoretical and Computational Chemistry

120 credits

The Master's Programme in Chemistry, specialising in Theoretical and Computational Chemistry provides you with a firm basis in advanced theoretical and computational chemistry. It covers all major methods of quantum chemistry calculations as well as molecular simulations methods. A central theme is to provide the foundations that will allow you to embark on further advanced studies in a range of modern research fields in academia or in industry, combining theoretical knowledge with practical skills. You will have a cutting-edge expertise through in-depth studies in the fields of electronic structure calculations for molecules and materials, as well as for molecular dynamics, Monte Carlo and stochastic dynamics simulations, and multi-scale modelling.

Autumn 2023 Autumn 2023, Uppsala, 100%, On-campus, English

This Master's Programme in Chemistry, specialising in Theoretical and Computational Chemistry, will give you in-depth knowledge of advanced topics of theoretical and computational chemistry. You will have lecturers who are experts in, e.g., chemical bonding and electronic structure theory, molecular dynamics and Monte Carlo simulations, and multi-scale modelling. You will have the opportunity to do your degree project in a ​dynamic and world-class research environment using state-of-the art computational methods and equipment.

During the programme you can expect to:

  • have a personal mentor who helps you prepare for your future career,
  • build a foundation which will allow you to embark on advanced studies in a range of modern research fields in academia or in industry,
  • be a part of a university with two Nobel prizes in chemistry.

A degree from Uppsala University will give you close connection to excellent and world-leading research and the opportunity to develop a personal contact network. You will be offered the opportunity to have a personal mentor who will invite you to seminars, group-meetings and other events in order to prepare you for your future career and you will meet PhD-students and post-docs who have come to Uppsala to be part of an excellent research environment to do cutting-edge research.

Our research groups have a well-developed cooperation with other institutions and research agencies which is beneficial for you when choosing a project for the Master's thesis, and to make contacts for your future career. To give you even further experience in working in a research group, you can also choose the course Research training which will further develop your theoretical knowledge and computational skills.

Student profile

You are probably coming directly from your Bachelor's degree or have had a relevant job to strengthen relevant skills. You have a firm basis in physical and theoretical chemistry, and possibly some experience in computational chemistry. Your university was also well-equipped with computational and experimental facilities so you have good practical training, can select relevant methods and stay safe while doing experiments.

You have an analytical mind and are able and willing to express your thoughts in both writing and speaking. You are extremely motivated and will take the responsibility needed to successfully complete your studies.

A PhD education is a distinct possibility in your future so you would value coming into contact with current research and prominent researchers in the respective international field.


The programme leads to the degree of Master of Science (120 credits) with Chemistry as the main field of study. After one year of study, it is possible to obtain a degree of Master of Science (60 credits).

The first semester you will study chemistry courses which provide you with the theoretical and experimental skills needed for the subsequent semesters. Some of these courses are common to other specialisations in the Master Programme in Chemistry. In the very first course, you will meet many of the professors in the different fields of chemistry giving seminars about the current trends in their respective research fields. The semester ends with a profile course in theoretical and computational chemistry.

During the second semester, you will take courses in different areas of physical, theoretical and computational chemistry.You will learn about photochemistry as well as catalysis together with students taking the specialisation of Chemistry for Renewable Energy and Physical Chemistry. These are areas related to research in theoretical and computational chemistry. You will also take a course in advanced methods in computational chemistry of molecules and solid materials. The courses on catalysis, and photochemistry will provide you with a thorough understanding of energy relevant applications, e.g., solar cells and various forms of chemical conversion through catalytic processes.

During the third semester there will be further advanced courses, including topics such as femtosecond laser spectroscopy, statistical thermodynamics, computer simulation methods, and simulation methods for biological macromolecules.

The programme ends with a degree project of 30 credits. In your thesis in theoretical and computational chemistry you will have access to a range of chemistry areas to specialise in, and you will be well-equipped for a further career in academia or industry.

Some examples of Master's thesis titles:

  • I. Ansari: A state-specific full-exponential operator-based approach for rotatory strength calculations
  • L. Knijff: Charge prediction using atomic neural networks: from molecules to materials
  • L. Corti: A theoretical solid-state NMR-study of the paramagnetic perovskite oxynitride photoanode CeTiO2N using electronic structure calculations

Courses within the programme

See the programme outline for courses within the programme.

Theory and practical work are always interwoven into the courses, and instruction takes place in the form of lectures, laboratory work, problem-solving, seminars, and projects.

The lecturers are active researchers who will coach you to adopt a scientific approach in your work, where you will develop the necessary skills to solve problems, think critically and analytically, plan and formulate research problems, and independently carry out the necessary experiments and analyse as well as interpret the results.

In seminars, you present your ideas and discuss with your classmates a course book or work you have conducted; while the teacher usually only moderates the discussion. The aim is to develop critical thinking and collaborative skills which will be required in your future professional development. All students are expected to be active participants in all forms of discussions.

You will also receive systematic training in both oral and written presentations as an integrated part of the courses. The ability to communicate well will be very important in your future career.

The language of instruction is English.

Surveys have shown that the labour market for chemists with a degree from Uppsala University is excellent, with 97% of those who obtained their degree during the last ten years are either employed or undertaking doctoral studies.

A Master of Science in Chemistry from Uppsala University will provide you with many opportunities to build an exciting future career in academia, industry, the public sector, or in entrepreneurship. Not only will you gain the knowledge and ability to perform special and advanced tasks in chemistry, you will also be qualified for positions in many other areas where problem-solving, abstract thinking and analytical ability are required.

Possible career paths can vary, you may work with:

  • Research and development
  • Production processes
  • Analysis of materials
  • Management of safety and legal issues
  • Patenting of inventions
  • Marketing and sales
  • Environmental and sustainability issues
  • Developing new and improved methods for quality control.

The salary in Sweden can vary greatly depending on education level, work task, previous experience, location, sector, etc. According to one of the largest Swedish work union SACO's statistics of salary in Sweden in 2021, newly graduated students in chemistry earned between SEK 25 000 and SEK 35 000 per month before tax.

Career support

During your time as a student, UU Careers offers support and guidance. You have the opportunity to take part in a variety of activities and events that will prepare you for your future career.