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Publication abstract: Reactions of N2O5, in particular heterogeneous hydrolysis, play a vital role in determining the chemistry of the atmosphere. The N2O5 heterogeneous hydrolysis reaction has been the subject of extensive research for decades, yet the physicochemical details of the mechanism have not been established. In this study, we show that this reaction can occur on the surface of a pure water droplet. We compute a relevant transition state for a nano-size model system and follow its evolution in time by means of ab initio molecular dynamics. This transition state, where N2O5 has a strong ion-pair character, leads directly to HNO3. Both electrophilic and nucleophilic mechanisms take place. It is suggested that corresponding simulations for hydrolysis in the bulk are desirable. Research Data Curation Program, UC San Diego, La Jolla, 92093-0175 (https://lib.ucsd.edu/rdcp) Molina, E. Rossich; Gerber, R. Benny (2020). Data from: Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets. In Center for Aerosol Impacts on Chemistry of the Environment (CAICE). UC San Diego Library Digital Collections. https://doi.org/10.6075/J0G15Z7R Is Supplement To: Estefanía Rossich Molina and R. Benny Gerber. Microscopic Mechanisms of N2O5 Hydrolysis on the Surface of Water Droplets. The Journal of Physical Chemistry A 2020 124 (1), 224-228. https://doi.org/10.1021/acs.jpca.9b08900