Computational chemistry - master

Students will acquire advanced knowledge and hands-on skills in the theoretical foundations and computational methods used to model and predict molecular structure, properties, and reactivity. The curriculum emphasizes quantum chemistry, molecular mechanics, and the use of modern scientific software, enabling students to analyze complex chemical systems and gain deep insight into phenomena at the atomic and molecular level.

Throughout the program, students will develop the practical ability to carry out quantum chemical and molecular simulations, automate workflows, and interpret computational data using scripting and high-performance computing tools. The coursework and research activities are closely integrated with current scientific challenges, offering opportunities to specialize in areas like catalysis, drug discovery, spectroscopy, and materials science.

Graduates will learn how to assess computational results critically, explain and communicate scientific findings, and reflect on the broader implications of molecular modeling in chemical research and sustainable innovation. The program prepares students for doctoral studies or research careers worldwide, blending strong theoretical insight with practical, interdisciplinary problem-solving skills for academia and industry.

Knowledge

The candidate…

• has advanced knowledge of theoretical chemistry and the underlying principles of quantum mechanics and molecular modelling
• has in-depth understanding of modern methods used in computational chemistry, including wavefunction theory, density functional theory, and molecular mechanics
• is familiar with state-of-the-art software, algorithms, and computational strategies for modelling chemical systems
• has knowledge of how computational chemistry contributes to analysis and innovation in areas such as catalysis, drug discovery, spectroscopy, and materials science
• has insight into the role of high-performance computing in enabling advanced analysis in chemical research

Skills

The candidate…

• can independently select and apply appropriate computational methods to analyse molecular structure, properties, reactivity, and dynamics
• can perform quantum chemical and molecular simulations using modern computational tools
• can critically assess computational results and evaluate convergence, accuracy, and reliability of the data
• can interpret and explain the outcomes of simulations in terms of chemical theory and experimental relevance
• can write reproducible scripts, manage simulations on local and high-performance computing platforms, and automate workflows
• can carry out limited research projects in computational chemistry under supervision, and document findings in accordance with research ethical standards

General competence

The candidate…

• can communicate scientific ideas, problems, and solutions clearly in oral and written forms
• can critically analyse scientific literature and integrate knowledge from multiple sources to solve complex chemical problems
• can analyse and evaluate and reflect on the environmental, ethical, and societal implications of computational work in chemistry
• can contribute to interdisciplinary collaborations and apply computational chemistry in broader contexts such as sustainable development and technological innovation

This is a full-time campus-based study programme.

Courses are taught as classes or as individual curriculum. Various assessment methods are applied. Courses are assessed through oral or written exams, some through assessment of a laboratory or project report, and some as a combination of methods. Up-to-date course descriptions are available online.

As a Master´s student you become a member of the research group in Theoretical and Computational Chemistry at the Department of Chemistry, with an assigned thesis supervisor. You are advised to contact potential supervisors already in the first semester in order to start planning course work and the research project, which may be started in the first year. Throughout the research project, you may work closely in teams with doctoral students, post-doctoral fellows and senior scientists, and for some projects, local industry and enterprises.

To achieve the learning outcomes of the programme, students are expected to work on average at least 40 hours per week throughout the year on project and courses, including lectures, lab and seminars.

Graduates of the Master in Computational Chemistry program are well prepared for a wide range of career opportunities in both academia and industry. Many pursue doctoral studies in computational chemistry or related fields, building a foundation for research and teaching careers at universities and research institutes worldwide. The knowledge and skills gained also make graduates highly competitive for research and development roles in the pharmaceutical, biotechnology, materials science, and chemical industries.

Beyond traditional scientific research roles, graduates find opportunities in high-performance computing centers, software development for scientific applications, and consulting positions where computational modeling and data analysis drive innovation. Their expertise in molecular simulations and theoretical chemistry also positions them well for emerging areas such as sustainable chemistry, environmental technology, and rational drug design.

With a solid foundation in research and programming, you will be well-prepared for doctoral studies and leadership positions in research institutes or companies. Your capacity to critically evaluate computational data and communicate findings ensures you become an essential contributor to scientific progress and innovation on a global scale.