Toward functionalization of ZnO nanotubes and monolayers with 5-aminolevulinic acid drugs as possible nanocarriers for drug delivery: a DFT based molecular dynamic simulation.

We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density functional theory (DFT) calculations. In the context of the dispersion corrected Perdew-Burke-Ernzerhof (PBE) approach, the energetics, charge transfer, electronic structure and equilibrium geometries have been estimated. As ALA is adsorbed onto/into the ZnONTs and on the ZnO monolayer with interaction energies () of -2.

Effects of Ge, Si, and B doping on the adsorption and detection properties of C fullerene towards methadone in gas and aqua phases: a DFT study.

Context: Methadone can be abused and caused addictive and has various side effects. Therefore, the development of a fast and reliable diagnosis technique for its monitoring is essential. In this work, applications of C, GeC, SiC, and BC fullerenes were investigated utilizing density functional theory (DFT) to find a suitable probe for methadone detection.

Reversible hydrogen adsorption on Li-decorated T-graphene flake: The effect of electric field.

In the present work, we have studied a new allotrope of graphene, denoted as T-graphene (TG) flake as a versatile material in hydrogen storage. Recently, the metallic character of TG has been revealed. Our results show that the Li-decoration has a significant effect on the electronic properties of TG flake.

BN fullerene as a carrier for 5-fluorouracil anti-cancer drug delivery: DFT studies.

It has been previously indicated that BN nanostructures may be nontoxic and biocompatible. Here the potential application of a BN is explored as a drug delivery system for anti-cancer 5-fluorouracil based on the density functional theory. This drug prefers to attach via its oxygen atoms to the B atoms of the cluster with adsorption energy about -11.