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A review of the available tools for the calculation of the neutron doubledifferential cross-section of fundamental molecules, such as hydrogen and methane, is reported here. The most common cases occurring in neutron data analysis are treated in detail with the aim of providing the reader with intelligible and efficient procedures. The utility nowadays of these kinds of computation are widely described, and applications discussed, with examples based on the comparison with experimental data. New advances and refinement/corrections of earlier work are given throughout the paper, as well as suggestions for practical implementation.