The investigative focus of the MDI is multi-fold embracing the complimentary research interests of the Ward Group and the Weck Group. The Ward Group places emphasis on the synthesis of molecular materials and crystal engineering; physical and electronic properties of molecular solids; nucleation and growth of organic and protein crystals; scanning probe microscopy and interfacial phenomena; the development of new and complex materials based on multi recognition site self-assembly.

The Weck Group examines the design of multifunctional 'designer polymers' either via side-chain (Universal Polymer Scaffold) or end-group (Multi-Block Copolymers via Self-Assembly of Telechelic Polymers) functionalization, the use of oligopeptides for molecular tectonics (Oligopeptides as Building Blocks in Molecular Tectonics), cross-linking and programmed crystallization of hydrogels (Molecular Recognition on Nanoparticles), and the realization of soluble supports for homogeneous catalysis (Nanoparticles and Polymers as Solution Support in Transition Metal-Based Catalysis).