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 ...

adsorption of cyanogen molecule on the surface of pristine and sc-doped b12n12 nanocage is scrutinized using at dft calculations to investigating its potential as chemical nanosensors. the results show that cyanogen is weakly adsorbed on the pristine b12n12 and consequently its electrical properties are changed insignificantly. in order to improve the properties of the nanocage sensor, sc dopin...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

we have investigated structure and electronic properties of au and si liner chains using the firstprinciplesplane wave pseudopotential method. the transport properties and conductance of these twoliner chains are studied using landauer approaches based on density functional theory (dft). weobtain density of states and band gap using kohn-sham and wannier functions as well as quantumconductivity...

Using the Computational methods, the interaction effect  of Glutamine Amino acid on Graphene was investigated. For this purpose, the Density Functional Theory) DFT (in the ground state of 6-31G was used, and the interaction effects of Glutamine on Graphene was investigated through attachment to two different base positions. Different parameters such as energy levels, the amount of Chemical Shif...