Anticancer drug delivery is becoming a central scientific defy since it allows locating drug
release near the tumor cell and circumventing secondary side effects. Based on density …

The structural characterization of clusters or nanoparticles is essential to rationalize their
size and composition-dependent properties. As experiments alone could not provide …

We used the universal structure predictor: evolutionary xtallography (USPEX) method
conjugated with density functional theory (DFT) calculations to investigate the global search …

Graphdiyne (GDY) is a novel two-dimensional (2D) carbon material, and has the promising
applications due to its unique structural features. A new series of GDY-based complexes …

This study utilized DFT calculations to evaluate the interaction between SO2 gas and the
surface of a B22 nanocluster decorated with Sc and Ti atoms as a chemical sensor. The …

Perfluorocubane is a fluorinated analogue of a polyhedral hydrocarbon observed recently in
experiment (M. Sugiyama, M. Akiyama, Y. Yonezawa, K. Komaguchi, M. Higashi, K. Nozaki …

Among sub-nanometer clusters, boron-based clusters and their atom-doped counterparts
have attracted great attention due to their mechanical, physical, and chemical properties as …

The geometrical structures, aromatic character, and oriented external electric field (OEEF)
regulated superhalogen formation of the neutral and charged AuSc 2 clusters were explored …