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Lithium–sulfur (Li–S) batteries have been strongly considered as promising next-generation batteries due to their ultrahigh energy density. Understanding the complicated conversion reactions among lithium polysulfides is essential to achieve the rational design of battery materials for delivering advanced Li–S batteries. Herein the theoretical methods based on first-principles calculations are comprehensively summarized to unveil the working mechanism of those conversion reactions, which helps to promote the practical applications of Li–S batteries. (DOI: 10.1002/inf2.12304)