Computational Chemistry Toolkit for Energetic Materials Design
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD
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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 insensitive and environmentally-friendly advanced energetic materials.
- Physical Chemistry
- Numerical Mathematics