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Structural and Electronic properties of PVK/C60 Nanoheterostructure interfaces- A DFT Approach
V.W. Elloh, Abhishek K. Mishra, D. Dodoo-Arhin, Eric K.K. Abavare, G. Gebreyesus, E. Nyankson, J.K. Efavi, B. Onwona-Agyeman and A. Yaya Surfaces and Interfaces 20 100556 (2020) https://doi.org/10.1016/j.surfin.2020.100556
Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes
The mechanical properties and structural instability of single- and double-walled boron-nitride nanotubes functionalized with 2-methoxy-N,N-dimethylethanamine (MDE) using molecular dynamics simulations