Modern green chemistry should not only focus on aspects like atom economy, but also to eliminate failed synthesis attempts. Not only would this decrease the waste production and the profusion of chemicals, but it would also save a lot of time, meaning that the progress humanity makes in a certain research field is speeded up. The synthesis of energetic materials is associated with considerable risks – especially when synthesizing a new explosive with unknown sensitivity and strength. Therefore, decreasing the amount of practical work in this field would also increase the safety. To achieve this, a computer program would be employed. There are many computer codes already available, however, they both require an accurate density and heat of formation for the explosive as the input in order to calculate the detonation velocity and detonation pressure or they need the user to supply a lot of information about the molecule manually. But these are problems of the past. RoseExplosive UG (haftungsbeschränkt) is developing software to tackle these problems. With a newly developed computer program RoseBoom2.1, which will predict the density, heat of formation and detonation parameters based on the structural formula.

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