Reticular Frameworks

Metal-organic frameworks (MOFs) are crystalline, porous, extended structures, which link transition metal ions by anionic organic linkers.  Due to their modular and highly tunable nature, MOFs have received a significant amount of attention from the scientific community for applications in gas separation and storage, photochemistry and catalysis. Our group collaborates with experimentalists to investigate the nature of MOFs and their effectiveness in various applications by employing both quantum and classical simulations.  Within this same effort, we also explore covalent organic frameworks (COFs), which are entirely organic crystalline, porous, extended structures formed by organic building units linked by strong covalent bonds and can be employed for numerous applications.