Impact dynamics of energetic materials – INS/DFT study of DADNE

The goal of the project is to be able to computationally predict impact sensitivities of novel energetic materials using very exact methods for single-molecule calculations. This is done by assuring transferability of high accuracy electron correlated picture of a single molecule into the solid phase description. To accomplish this, a highly accurate neutron vibrational spectra need to be generated for both phases. INS is the preferred technique, considering some of the decomposition pathways include proton transfer reaction.