critical analysis by the author. The final chapter points clearly to future opportunities for extending these studies not only to other classes of energetic materials, but
also as to how this predictive capability could be combined with ab initio crystal
structure prediction methods. Such a combination offers a new paradigm for
research into energetic materials whereby new energetic molecules could be
designed in silico, with subsequent ab initio prediction of crystal structures, and
then application of vibrational up-pumping models in order to determine the sensitivities to initiation of these chemical compounds.
Edinburgh, UK
July 2019
Colin R. Pulham
vi
Supervisor’s Foreword
also as to how this predictive capability could be combined with ab initio crystal
structure prediction methods. Such a combination offers a new paradigm for
research into energetic materials whereby new energetic molecules could be
designed in silico, with subsequent ab initio prediction of crystal structures, and
then application of vibrational up-pumping models in order to determine the sensitivities to initiation of these chemical compounds.
Edinburgh, UK
July 2019
Colin R. Pulham
vi
Supervisor’s Foreword