Nanoscale simulations and chemical modeling

LandscapeOur research is focused on the development of computational chemistry methods for predicting the molecular structures leading to the observed nanoscale properties. A variety of compounds ranging from supramolecular assemblies of biological and polymeric relevance to inorganic coordination are our topics. For them, the expertise of computational chemistry can help in disclosing specific phenomena, with a tailored design of new systems with targeted reactivity.