@article{Solgi_Ghiasi_Baniyaghoob_2024, title={PCM, ETS-NOCV, and CDA investigations of interactions of a Cycloplatinated Thiosemicarbazone as antiparasitic and antitumor agents with C20 nano-cage}, volume={14}, url={https://oiccpress.com/international-journal-of-nano-dimension/article/pcm-ets-nocv-and-cda-investigations-of-interactions-of-a-cycloplatinated-thiosemicarbazone-as-antiparasitic-and-antitumor-agents-with-c20-nano-cage/}, DOI={10.22034/ijnd.2023.1982969.2212}, abstractNote={In this work, we reported a computational investigation on the interaction between a cycloplatinated thiosemicarbazone (CT) as antiparasitic and antitumor agents with C20 molecule. The solvent impacts were considered by the SCRF based on PCM. The relationships of solvation energies, interaction energy, dipole moment, and N-H stretching frequencies (n(NH)) values with modified-Buckingham function were illustrated. ETS-NOCV, CDA, and EDA results provided valuable understanding into the interaction between two fragments.}, number={3}, journal={International Journal of Nano Dimension (Int. J. Nano Dimens.)}, publisher={OICC Press}, author={Solgi, Amir and Ghiasi, Reza and Baniyaghoob, Sahar}, year={2024}, month={Mar.}, keywords={energy decomposition analysis (EDA), Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV), polarizable continuum model (PCM), Cycloplatinated thiosemicarbazones, C20 Molecule, Charge Decomposition Analysis (CDA)} }