Optoelectronic properties of passivated and solvated (ZnO) 6 nanocluster – A DFT/TD-DFT study

Chemically uracil–functionalized carbon and silicon carbide nanotubes: Computational studies

“…However, due to complexity of electronic environment of NTs, it is not really easy to perform experimental NMR measurements for the nanostructures; therefore, quantum computations are very helpful to reproduce reliable NMR parameters [36]. By the advantages of computational chemistry methodologies for systematic studies of chemical structures [37], we have investigated the characteristics of our structures based on computationally evaluated moleculare and atomicescale properties. Computational works could be represented independently; however, we have also included available experimental results for the investigated structures to compare experimental and computational results together for a better validation of the computed results of this work.…”