Computational Molecular and Materials Science (M.Sc.)
The Master’s programme in Computational Molecular and Materials Science combines molecular and materials science with state-of-the-art modelling, simulation, and data science. Its goal is to design and develop new molecules and materials computationally—for applications in energy technologies, pharmaceuticals, biotechnology, and nanotechnology.
Fact Sheet
- Degree
- Master of Science
- Admission
- Qualification assessment
- Duration of studies
- 4 semesters
- Teaching language
- completely in English
- Faculty
- Faculty of Sciences, Faculty of Engineering
- Start of degree program
- Winter semester
- Number of students
- 1-50
- Special ways to study
- Part-time degree program
- Special features
-
The programme follows a blended learning concept that combines flexible online teaching with essential on-campus components. A large share of courses—particularly lectures and exercise sessions—can be attended online, enabling students to study independently of location.
Hands-on practical courses and examinations, however, are conducted in person, ensuring close interaction, practical training, and academic integrity.
What is the degree program about?
The Master’s programme in Computational Molecular and Materials Science focuses on modern computational approaches to study and design molecules and materials. Central to the programme are modelling, simulation, and data-driven methods that enable the analysis and prediction of properties at the atomic and molecular scale.
The curriculum combines fundamental concepts from chemistry and physics with advanced techniques in computational chemistry and materials simulation. Students learn to apply quantum mechanical methods, multiscale simulation approaches, and numerical techniques, complemented by tools from data science and machine learning. These methods are used to understand complex systems and to predict their behavior under different conditions.
A key feature of the programme is its strong application focus. Computational methods are applied to current challenges in areas such as energy conversion and storage, sustainable materials, drug design, and nanotechnology. By integrating theory, simulation, and application, the programme enables students to design and optimise molecules and materials efficiently.
The programme is inherently interdisciplinary, linking chemistry, physics, materials science, and computer science. It prepares graduates for careers in academic research as well as in research-driven industries.
The curriculum of the Master’s programme in Computational Molecular and Materials Science combines a shared academic foundation with opportunities for individual specialisation.
At the beginning, foundational alignment modules (10 ECTS) help to balance different academic backgrounds and establish a common foundation. Building on this, the core modules (30 ECTS) provide essential knowledge in modelling, simulation, scientific computing, and data-driven methods.
These are complemented by practical courses (10 ECTS), where students apply the acquired methods in hands-on settings at an early stage. Within the advanced specialization area (20 ECTS), students can tailor their profile, for example in molecular or materials simulation, advanced simulation techniques, or the integration of theory and experiment.
A research project (10 ECTS) enables independent scientific work within a research group. The programme concludes with the Master’s thesis (30 ECTS), typically embedded in ongoing research projects and completed with a presentation.
The Master’s seminar (5 ECTS) provides insights into current research topics and emerging developments in the field. In addition, a free elective module (5 ECTS) from the FAU-wide course catalogue allows for further individual specialization.
Choose advanced modules from four focus areas to shape your personal profile:
Advanced Methods
- Mesoscale Simulation Methods for Fluids and Flows
- Particle-based Fluid Dynamics
- Scientific Programming
- Programming Techniques for Supercomputers
Combining Experiment and Theory
These modules explicitly connect computational approaches with experimental research:
- in Spectroscopy
- in Structural Biology
- in Materials Properties
- in Catalysis
Materials Simulation
- Multi-scale Simulation Methods II
- Materials Data Engineering in Industrial Practice
- Classical Machine Learning for Materials
- Materials Modeling and Simulation
Molecular Simulation
- Quantum Chemistry II
- Molecular Modelling and Simulation
- Predictive Modelling: Chemo- and Bioinformatics
The programme is aimed at students with a Bachelor’s degree in natural or engineering sciences who:
- Have a strong interest in computational approaches
- Possess basic knowledge of chemistry, including elementary quantum-mechanical concepts
- Wish to deepen their expertise at the interface of molecular science, materials science, and modern methods in modelling, simulation, and data science.
Typical academic backgrounds include chemistry, molecular science, physics, materials science, mathematics, and related disciplines with an atomic or molecular focus.
- A unique combination of computational chemistry and modern materials simulation within one programme
- Strong focus on applications and future technologies: energy, sustainable materials, drug development, and nanotechnology
- Close integration of theory, simulation, and data-driven methods
- Direct connection to cutting-edge research and high-performance computing infrastructure
- An interdisciplinary environment linking chemistry, materials science, physics, and data science
Graduates of this programme are highly sought after in:
- Academic research and doctoral programmes
- Materials science, chemistry, and pharmaceutical industries
- Computational research & development
- Data-driven research environments
The programme also provides an excellent foundation for interdisciplinary careers at the interface of science, computation, and data processing.
Admission Requirements and Application
The following information is intended for German applicants as well as domestic applicants with foreign educational qualifications. Different regulations and deadlines may apply to international prospective students.
Admission
- Master: Qualification assessment
Application deadline
- Winter semester: 15.07.
- Summer semester: not possible
Language skills
- Applicants must provide proof of English language proficiency at CEFR level B2 (or equivalent). This requirement is waived if the previous degree was completed entirely in English.
- German language skills for international applicants: DSH 2 (written 2 / oral 1) or equivalent
Content related master requirements
Applicants must hold a Bachelor’s degree in a relevant field from a recognized university.
A Bachelor’s degree in Chemistry, Molecular Science, or Physics is considered directly relevant. Applicants with closely related degrees may also be eligible if their studies included a strong focus on molecular-based natural sciences (approximately 60% of the curriculum), with coursework in:
- Quantum mechanics (minimum 5 ECTS or an equivalent workload)
- Chemistry or Molecular Science (minimum 5 ECTS or an equivalent workload)
- Mathematics / mathematical methods or Physics (minimum 5 ECTS or an equivalent workload)
Applicants from other natural or engineering science backgrounds may be assessed individually, based on their academic profile and study focus.
Students who have not yet completed their Bachelor’s degree must have completed the equivalent of at least 135 ECTS (approximately 75% of a standard Bachelor’s programme) at the time of application.
Applicants must provide proof of English language proficiency at CEFR level B2 (or equivalent). This requirement is waived if the previous degree was completed entirely in English.
Admission is based on academic performance and subject-specific background. Depending on qualifications and grades, applicants may be invited to an oral interview conducted in English.
The interview assesses:
- Subject-specific knowledge in chemistry, molecular science, mathematics, physics, and quantum mechanics (50%)
- Ability to discuss scientific topics in English (30%)
- Motivation and ability to relate prior studies to the Master’s programme (20%)
The final admission decision is made by the programme’s admissions committee.
Applicants whose nationality does not fall under the Lisbon Recognition Convention may be required to meet additional formal criteria.
In particular:
- The Bachelor’s degree must have been obtained from a university listed as H+ in the Anabin database.
- Applicants must submit results from a standardised subject-specific test:
- the GRE (Graduate Record Examination) Subject Test in Physics, with FAU specified as a designated recipient, and a minimum score at the 50th percentile, or
- the GATE test in Chemistry (e.g. for applicants from India), reaching a minimum score of 650.
