CISMI has been established in 1989 by Klaus Bechgaard, Kay Brunfeldt and Kjeld Schaumburg as an interdisciplinary research institute legally established as a foundation. The activity has been expanded gradually by the position as strategic research initiative for the Department of Chemistry, University of Copenhagen. Considering the research-, education- and application-oriented activities established during the last years, CISMI have positioned itself as a valuable partner in Danish Materials Science. From may 1st 2003 CISMI moved its activities to Roskilde University.

On april 1st 2015 CISMI moved to a new address in Roskilde located on Navervej 28G 4000 Roskilde.