Supplementary Material:
Numerical data for the HNR spectra and TG-DTA from Figure 3 and the extensive simulation data in Figure 1 and Figure 2 are available as a .zip file in the Supplementary Material. The numerical data from Figure 3(e) is tabulated in the Supplementary Material. This .zip file also includes a compilation of input files from the molecular simulations that are described in Figures 1 and 2. These input files include complete information on simulation settings that were used in our DFT calculations.