objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...

The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites ...