HOMO – LUMO gapThe purpose of our study is to theoretically calculate the HOMO – LUMO gaps and aromaticity indices (HOMA, PDI, FLU, MCBO, PLR, Shannon, and NICS) for graphene quantum dot molecule and its seventeen derivatives. The correlation between the HOMO – LUMO gap and each ...
This finding indicates that the TTE unit has a greater influence on the LUMO level than that of on the HOMO for the same molecules. To further decrease the HOMO level, we designed molecule 3 with a coplanar NTT core to increase the conjugated effect of TPE unit. As expected, the molecule...
Hazard and risk assessment of nanomaterials (NMs) face challenges due to, among others, the numerous existing nanoforms, discordant data and conflicting results found in the literature, and specific challenges in the application of strategies such as grouping and read-across, emphasizing the need for...
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