the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

in this work, we have studied binding of clonidine drug (c9h9cl2n3) with zigzag single walled carbonnanotubes (swcnt) (5, 0) by theoretical methods of theory using gaussian 09 software package.binding energies, nmr parameters and homo- lumo gap energy were calculated. results frombinding energies indicate that it is possible thermodynamically to bind clonidine drug to swcnt.the calculated nmr p...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

We report how closely the Kohn-Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory (DFT) functionals, respectively, correspond to the negative ionization potentials (-IPs) and electron affinities (EAs) of a test set of molecules. We also report how accurately the HOMO-LUMO gaps of these methods predict the low...

using the computational methods, the interaction effect of tyrosine amino acid on graphene wasinvestigated. for this purpose, the density functional theory (dft) in the ground state of 6-31gwas used, and the interaction effects of tyrosine on graphene was investigated through attachmentto three different base positions. different parameters such as energy levels, the amount ofchemical shift in ...

in this study the hardness swct was calculated with b3lyp,hf method and 3-21g,6-31g,6-311g basis set .then it was investigated with the best method(b3lyp) and basis set(6-31g) to study the adsorption effects co2 on the hardness of swcnt with gap homo-lumo in two shape: horizontal, vertical and top-center-bridge and we also provide the effects of co2 adsorption on the electronic properties(dos) ...

In this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results frombinding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT.The calculated NMR p...

Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations were done with the commonly used exchange-correlation functional B3LYP followed by a comprehensive analysis of the calculated highest-occupied and lowest-unoccupied Kohn-Sham orbital (HOMO and LUMO) e...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...