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The present work provides new mechanistic insights into the photoinduced ring-opening of thio-substituted heterocyclic molecules and reveals the importance of nonadiabatic dynamics simulation that is able to deal with multiple electronic states with different spin multiplicities.In this work, the authors have developed a reactive force field (ReaxFF) to investigate the effect of water molecules on the interfacial interactions with vacancy defective hexagonal boron nitride (h-BN) nanosheets by introducing parameters suitable for the B/N/O
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