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1 article(s) from Hod, Oded

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

Ido Azuri,
Anna Hirsch,
Anthony M. Reilly,
Alexandre Tkatchenko,
Shai Kendler,
Oded Hod and
Leeor Kronik

Beilstein J. Org. Chem. 2018, 14, 381–388, doi:10.3762/bjoc.14.26

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Graphical Abstract

Figure 1: Structures of: (a) orthorhombic TNT, (b) monoclinic TNT, (c) orthorhombic TNB. For each structure, ...

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Figure 2: Absorption intensity (in arbitrary units) as a function of the frequency for the two TNT polymorphs...

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Figure 3: Schematic representation of typical TNT vibrational modes, demonstrated using modes of the orthorho...

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Figure 4: Absolute value of the scalar products between eigenvectors of the mass-weighted Hessian matrix, as ...

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Figure 5: THz vibrational frequencies, as a function of mode number, obtained for the orthorhombic (a) and mo...

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Figure 6: Comparison of computed terahertz spectra, as computed with the PBE+TS-vdW approximation, for the or...

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Published 09 Feb 2018

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