Advances in computational modelling are transforming how molecules and materials are understood, designed and optimised, accelerating innovation across sectors from clean energy to pharmaceuticals and advanced manufacturing. Governments are also investing heavily in supercomputers. This MSc introduces you to the principles and practice of materials and molecular modelling, revealing how atomistic and molecular-level simulations determine the macroscopic behaviour of matter.
You explore how different modelling approaches are selected and applied to real systems, learning to design simulations that answer specific scientific questions. Through guided projects and practical training, you develop the confidence to evaluate methods, assess accuracy and efficiency, and extract meaningful insights from complex datasets. Alongside this, you build core research skills, including problem solving, critical evaluation and scientific communication, preparing you for computationally driven research environments. You also have the option to explore how artificial intelligence and machine leaning is transforming modern chemistry and materials science, including its role in accelerating materials discovery and design.
What distinguishes this course is its integration of theory, computation and real-world impact within a globally recognised research environment. You benefit from UCL Chemistry’s role in leading UK’s Materials Chemistry Consortium , the Thomas Young Centre and UK’s National Compute Resource (Charger), as well as gaining access to the Materials and Molecular Modelling Hub ’s national high-performance computing resources. You will also benefit from being taught by academics who lead the development and optimisation of internationally leading materials software. With flexible options, and careful choice of research project, you tailor your studies to your interests, graduating with the expertise to contribute to cutting-edge research and innovation across scientific and high-tech sectors.
This MSc is designed for graduates seeking specialist expertise in computational molecular and materials science, with skills highly valued across research and high-tech industries. You develop advanced capabilities in simulation design, method selection and performance evaluation, alongside practical experience of leading materials and molecular modelling software and high-performance computing. Through research and literature projects, you learn to design investigations, analyse complex data, and communicate findings clearly through reports and presentations.
Interdisciplinary study strengthens your problem-solving, teamwork and project management abilities, supported by training in scientific writing and professional skills. Optional modules, including topics such as artificial intelligence or energy and environmental materials, further enhance your technical breadth, preparing you for careers in industry, academia and computational research.
Graduates from this MSc pursue careers across a wide range of sectors, with the majority entering highly skilled roles or continuing into postgraduate study, such as PhD programmes. Key employment areas include academic research and Higher Education, IT, technology and telecommunications; scientific research, development and analysis; manufacturing; and teaching and other educational activities. Graduate Outcomes survey carried out by the Higher Education Statistics Agency (HESA), looking at the destinations of graduates in the 2018–2024 cohorts.