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 pro posed energetic compounds. Our approach has been entirely computational, at ab initio and density functional levels. Several areas are discussed in so me detail: (a) assessment of thermodynamic and kinetic stabilities; (b) inv estigation of factors affecting impact/shock sensitivities; (c) calculation of gas, liquid and solid phase heats of formation; (d) determination of th ermodynamic/kinetic data and reaction mechanisms for decomposition and comb ustion processes; and (e) evaluation of possible synthetic pathways. (C) 20 01 Elsevier Science B.V. All rights reserved.