the physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of b3lyp/6-31g* at the level of theory on gaussian 03 software. a variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

having conducted fundamental projects, scientists have expressed their hope to develop the use of carbon nanotubes to release drugs. it is important to release drugs in cell without damaging healthy cells of tissues under study. researchers have shown the fact that nanotubes can perform this function perfectly. to this objective, in the present study the interactions between four anti-cancer dr...

antioxidants are made for the struggle and reconstruction of the damaged cells, because of their ability in destroying the free radicals. on account of their importance, a theoretical procedure was applied for the study of the molecular structure and radical scavenging activity of six hydroxyphenols which have been introduced as antioxidant compounds. all geometry structures were optimized by m...

stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

the main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. in this respect, density functional theory (dft) in conjunction with the quantum theory of atoms in molecule (qtaim) has been employed to model the energetic and electronic features of tautomeric mechan...

We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc) using several different (semi)local and hybrid functionals and compare the results to experimental photoemission data. We show that semilocal functionals fail qualitatively for CuPc primarily because of underbinding of localized orbitals due to self-interaction errors. We discuss ...

Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...

The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...

This work presents a theory to unify the two independent theoretical frameworks of Kohn-Sham (KS) density functional (DFT) and reduced matrix (RDMFT). The generalization KS orbitals hypercomplex number systems leads (HCKS) theory, which extends search space for in KS-DFT that is equivalent natural spin with fractional occupations RDMFT. Thereby, HCKS able capture multi-reference nature strong c...

Abstract A comprehensive overview of density functional theory simulations of high-k oxide/III-V semiconductor interfaces is presented. The methodologies of realistic amorphous high-k oxide generation by hybrid classical-DFT molecular dynamics are compared. The simulation techniques, oxide/semiconductor model designs and rules for formation of unpinned high-k oxide/semiconductor interfaces are ...