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Beilstein J. Org. Chem. 2018, 14, 381–388, doi:10.3762/bjoc.14.26
Graphical Abstract
Figure 1: Structures of: (a) orthorhombic TNT, (b) monoclinic TNT, (c) orthorhombic TNB. For each structure, ...
Figure 2: Absorption intensity (in arbitrary units) as a function of the frequency for the two TNT polymorphs...
Figure 3: Schematic representation of typical TNT vibrational modes, demonstrated using modes of the orthorho...
Figure 4: Absolute value of the scalar products between eigenvectors of the mass-weighted Hessian matrix, as ...
Figure 5: THz vibrational frequencies, as a function of mode number, obtained for the orthorhombic (a) and mo...
Figure 6: Comparison of computed terahertz spectra, as computed with the PBE+TS-vdW approximation, for the or...