Fig. 3: Impact of TS-vdW corrections on the properties of molecular solids77,153.
From: Deciphering the complexities of crystalline state(s) with molecular simulations
The top plot shows a partition of the diphenylalanine-based molecular solid into repeating units of an alanine-based “tube” surrounded by six “zipper” units consisting of two diphenyls each. The bottom plots shows the dispersion-corrected energy (in blue) and the energy without the TS-vdW correction (in red) for 4 different distorsions corresponding to (clockwise starting from the top left corner) equal expansion along x and y, equal expansion along x and compression along y, expansion along z, and isotropic expansion. The dispersion-corrected curves are more parabolic and much closer to the elastic limit, thereby providing an explanation for the stability and rigidity of the structure. Reprinted with permission from Acc. Chem. Res. 2014, 47, 3208. Copyright 2014 American Chemical Society.
