Adsorption of aromatic molecules on a black phosphorene surface: a first-principles study

Abstract

Investigating the adsorption of aromatic molecules on different surfaces had been of interest due to their use in industrial catalytic processes, as well as the polluting nature of some of...

Describing the adsorption of doxorubicin on a PAMAM dendrimer by ab initio calculations

“…32 The generalized gradient approximation (GGA) functional with the parametrization of Perdew-Burke-Ernzerhof (PBE) was employed to describe the exchange-correlation term, 33,34 which has been used to investigate the electronic properties of a wide variety of materials for different applications. [35][36][37][38] The PAMAM dendrimer was modelled by three geometries with different levels of complexity, as represented in Fig. 1.…”