Marcus from single molecule studies of nanoparticles Interaction of theory and experiment : examples
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References l.html#ref-list-1 http://rsta.royalsocietypublishing.org/content/368/1914/1109.ful This article cites 28 articles, 2 of which can be accessed free This article is free to access Rapid response 1914/1109 http://rsta.royalsocietypublishing.org/letters/submit/roypta;368/ Respond to this article Subject collections (10 articles) computational chemistry (4 articles) physical chemistry (91 articles) nanotechnology (17 articles) inorganic chemistry collections Articles on similar topics can be found in the following
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Theoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles
Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...
متن کاملInteraction of theory and experiment: examples from single molecule studies of nanoparticles
This article is in part the author's perspective on the revolution that has occurred in theoretical chemistry during the past half-century. In this period much of theoretical chemistry has moved from its initial emphasis on analytic treatments, resulting in equations for physical chemical and chemical phenomena, to the detailed computation of many different systems and processes. In the best se...
متن کاملTheoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles
Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...
متن کاملComputational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of ...
متن کاملStructural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of Hydrazine (N2H4) molecule: A first-principles study
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...
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