In the present paper we report recommendations for safe handling with unknown explosive materials and compositions. These are based on quantum‐chemical evaluations of the detonation and ballistic profiles of newly synthesized explosives and their comparison with the known reference compounds. The proposed methodology is rather simple, fast and does not require special skills. Meanwhile, it allows an effective quenching of the potential risk associated with injuries caused by accidental explosions. Additionally, we have developed two utilities, which significantly simplify the calculation process. The proposed algorithm was found to be more successful in estimation of detonation velocity of several common explosives in comparison with commercially available software EMDB, EXPLO5 and Cheetah 8.0. The reported results will be useful for scientific personnel working in the field of development and testing of explosives.

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