QTNANO - Direct Evidence of Reversible Changes in Electrolyte and its Interplay with LiO2 Intermediate in Li-O2 Batteries

This repository contains the primary GROMACS input and output files used in the molecular dynamics simulations, including the force field parameters, topology files, molecular dynamics protocols, and the equilibrated box structure. It also includes ORCA input and output files related to DFT and Raman calculations, as well as the figures corresponding to the theoretical and modeling results presented in the associated manuscript "Direct Evidence of Reversible Changes in Electrolyte and its Interplay with LiO2 Intermediate in Li-O2 Batteries" (DOI:10.1002/smll.202306895). All files and the overall organization of the repository were prepared by Dr. Tuanan C. Lourenço ([e-mail]).