Computational characterization of energetic materials

We present an overview, focusing primarily upon the past ten years, of our work relating to the design, characterization and evaluation of new and proposed energetic compounds. Our approach has been entirely computational, at ab initio and density functional levels. Several areas are discussed in some detail: (a) assessment of thermodynamic and kinetic stabilities; (b) investigation of factors affecting impact/shock sensitivities; (c) calculation of gas, liquid and solid phase heats of formation; (d) determination of thermodynamic/kinetic data and reaction mechanisms for decomposition and combustion processes; and (e) evaluation of possible synthetic pathways.