A large number of fundamental chemical processes require the activation or cleavage of strong bonds in small, inert molecules. In the biologically essential process of nitrogen fixation, the enzyme nitrogenase manages to break one of the strongest chemical bonds in nature under mild conditions. In stark contrast, the corresponding industrial process, the Haber-Bosch method, requires extreme temperatures and pressures to perform the same function. We are addressing this inbalance by using computational chemistry to design powerful and elegant metal-based systems for the activation and cleavage of multiply-bonded molecules such as N2, CO and CO2 which are basic feedstocks for chemical industry.