Computational materials chemistry group

Welcome to the computational materials chemistry group at the Department of Chemistry and Bioscience, Aalborg University

We are a research group focusing on computational design of crystalline materials for applications in a sustainable society. Materials form an integral part of modern society, from solar cells and batteries to catalysts and building materials. However, discovery of new materials is a slow process, and application of computational methods and artificial intelligence holds potential to accelerate materials discovery. In the computational materials chemistry group led by Assistant Professor Kasper Tolborg, we develop and apply novel computational methods based on quantum chemistry and artificial intelligence to accelerate materials design and a gain deeper understanding of materials properties. We are particularly interested in the effects of entropy and disorder on the properties and stability of materials, and how tailored disorder can be used as a tool to improve materials properties. On this site, you can read more about our research topics and explore our publications.

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