All computations were conducted utilizing the Kohn-Sham Density Functional Theory (DFT) method in its plane wave/pseudopotential configuration, employing the CPMD code as implemented in Quantum ESPRESSO (QE) . We selected the ultrasoft pseudopotentials for this purpose, as required by the CPMD code implemented in QE. The input structures for the AIMD simulations were obtained from the previously optimized cells discussed in the main text section. Constant temperature AIMD simulations under the Car-Parrinello scheme were performed and used Nose-Hoover chain thermostats for the nuclei. Each system was carefully thermostatted to both 400K and 500K for a minimum duration of 1 picosecond (ps). These temperatures are chosen because it has been reported that the spermine or norspermine can be thermally stable up until approximately 500K . A time step of 5 atomic units (au), equivalent to 0.121 femtoseconds (fs), was employed for integrating the equations of motion during both production and equilibration runs. In these calculations, an assumed mass of 700 atomic units (au) was used for the electrons. The Grimme D2 scheme was applied as an empirical correction to the AIMD energy, again due to the CPMD implementation in QE.