Comprehensive End-to-End Design of Novel High Energy Density Materials: II. Computational Modeling and Predictions Roman Tsyshevsky Philip Pagoria Aleksandr S. Smirnov Maija M. Kuklja 10.1021/acs.jpcc.7b07585.s001 https://acs.figshare.com/articles/journal_contribution/Comprehensive_End-to-End_Design_of_Novel_High_Energy_Density_Materials_II_Computational_Modeling_and_Predictions/5513119 We have proposed a holistic approach to design novel energetic materials by bridging synthesis, experimental characterization, computational modeling, and validation. Multiscale computational modeling that combines first-principles calculations, analytical theory, and empirical statistical analysis served to further advance the proposed methodology. The established materials design guiding principles led to development of a set of new energetic molecules, PHE-1, PHE-2, and PHE-3, that represent improved variations of the heterocyclic energetics and are predicted to be superior to the existing conventional energetic materials. Molecular mechanisms of the enhanced performance and sensitivity of the proposed energetic materials as a function of their chemical composition and structure are discussed. 2017-10-02 00:00:00 heterocyclic energetics Novel High Energy Density Materials materials design PHE modeling design novel Molecular mechanisms II Computational Modeling first-principles calculations chemical composition Comprehensive End-to-End Design