Subsequently, we performed nudge elastic band (NEB) calculations to obtain minimum energy paths between the optimized reactant and product states for the two decomposition pathways for all the 4 electrolyte molecules. The initial NEB path is generated by linear interpolation between the optimized reactant and product states for each molecule. The Schrödinger Materials Science Suite 76 provides a comprehensive integration with Quantum ESPRESSO (QE). This includes a graphical user interface for calculation setup, job management and results analysis, as well as automated workflows for a variety of mate-rials properties and common calculations. NEB workflow has been implemented in a highly parallelized manner, where optimization job for each image is performed on a separate cloud node. All the non-polarized periodic DFT calculations are carried out using QE version 7.1.