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Within the constraints of density functional theory [UB3LYP/6‐31G(d, p) and UB3LYP/6‐31++G(d, p)], TNT/Al and TNT/2Al composites are investigated, considering various multiplicity states. Depending on the localization of aluminum atoms in space and multiplicity of the composite systems, the structure of TNT undergoes various degrees of perturbations. It was shown that the presence of aluminum atoms...
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