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Dr Stefano Leoni 

Dr Stefano Leoni
Position:Reader in Computational Chemistry

Telephone:+44 (0)29 208 75856
Fax:+44 (0)29 208 74030


Research Groups: Inorganic Chemistry

Research Interests

The Leoni group focuses on the study of activated processes in the solid state by means of advanced computational tools. Structural and electronic phase transitions, chemical reactions, formation mechanisms, reactive intermediates, structure prediction and the rules behind polymorphism in general are relevant research areas. Understanding processes like crystallization, nucleation and growth, diffusion of impurities or defects, or electrochemical reactions are crucial factors for the development of better materials. Despite major advances in device resolution, experiments can only provide a coarse-grained view of such processes. Theory can now integrate the experimental data by implementing the missing length and time resolution, thanks to novel strategies of numerical simulations. At the interface of inorganic and material sciences, theoretical chemistry, computational chemistry and physics, physical chemistry, materials for energy and sustainability, this area offers fascinating opportunities to leverage computational tools in the design of innovative materials.