One of the main causes worldwide is cancer. One of the important approaches to cancer
treatment is the use of chemotherapy drugs but nowadays, the use of smart drugs by …

A multiscale computational technique from available quantum mechanical and Molecular
Dynamics (MD) codes to user-subroutine computational fluid dynamics (CFD) files was …

By using density functional calculations, the effects of boron are investigated in the new
hydrogen storage systems, which are formed by substituting different numbers of boron …

Abstract Hydroxyurea (HU) and 5-Fluorouracil (FU) are well-known drugs that are widely
used in the treatment of cancers. Interaction of the HU and FU molecules on the pristine …

Nowadays, a nanostructure-based drug delivery system is one of the most noticeable topics
to be studied, and in this regard, boron nitride nanoclusters are promising drug carriers for …

In this study, hydrogen molecule adsorption was investigated on additional framework of Mg
atom in OFF type zeolite by way of DFT (Density Functional Theory). The adsorption …

The adsorption of CO and desorption of CO 2 interacting with the Pt (111) surface was
investigated using Kinetic Monte Carlo (kMC) simulation. The processes involved an …

This work addresses the problem of the modification of mechanical parameters of carbon
nanotubes as a result of Congo red and Evans blue adsorption, functionalization of the …

A type of line defect (LD) composed of alternate squares and octagons (4–8) as the basic
unit is currently an experimentally available topological defect in the graphene lattice, which …

The systemic study of the electronic transport (ET) properties of transition metal (TM)
functionalized graphene was done with the aid of self-consistent charge density functional …