New imidazole-based energetic molecules (1,4-dinitroimidazole, 2,4-dinitroimidazole, 1-methyl-2,4-dinitroimidazole, and 1-methyl-2,4,5-trinitroimidazole) are studied both experimentally and theoretically. The NO molecule is observed as a main decomposition product from the above nitroimidazole energetic molecules excited at three UV wavelengths (226, 236, and 248 nm). Resolved rotational spectr...

A computational chemistry toolkit is presented, demonstrating the ability to predict properties related to performance or hazard of these materials. The purpose of this toolkit is to allow the design and assessment of advanced energetic materials before investing in synthesis. Newly developed methods are presented to treat emerging exotic high-nitrogen systems considered as candidates for insen...

The synthesis and experimental testing of energetic materials can be hazardous, but their many industrial military applications necessitate constant research development. We evaluate computational methods for predicting the crystal structures molecular organic crystals from structure as a first step in computationally evaluating materials, which could guide work. Crystal prediction (CSP) is eva...