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mulliken-populations
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Deciphering the electric field changes in the channel of an open quantum system to detect DNA nucleobases
, Article Journal of Computational Electronics ; Volume 16, Issue 2 , 2017 , Pages 411-418 ; 15698025 (ISSN) ; Berahman, M ; Yazdanpanah Goharrizi, A ; Sharif University of Technology
Abstract
DNA nucleobases strongly absorbed onto a graphene sheet placed between two gold electrodes in a contact–channel–contact configuration were distinguished. We analyzed the system using the nonequilibrium Green’s function method combined with density functional theory. The changes of the electric field in the middle of the vacuum gap (channel) were investigated. The Mulliken population was deciphered for graphene and the nucleobases. We also extracted the image plane, which was found to lie very close to the position of peak induced density. The projection of the electron difference density and electrostatic difference potential of the nucleobases are also presented. The nucleobases were...
A novel high performance nano chemosensor for copper (II) ion based on an ultrasound-assisted synthesized diphenylamine-based schiff base: design, fabrication and density functional theory calculations
, Article Ultrasonics Sonochemistry ; Volume 41 , 2018 , Pages 337-349 ; 13504177 (ISSN) ; Haratipour, P ; Janghorban Lariche, M ; Vojood, A ; Sharif University of Technology
Elsevier B.V
2018
Abstract
A novel high selective colorimetric chemosensor was introduced based on a nano diphenyl-based Schiff base (H2L), 2,2′-((1E,1′E)-(((hexylazanediyl)bis(4,1-phenylene))bis(methanylylidene))bis(azanylylidene))bis(4-methylphenol) that synthesized using sonochemical method. H2L was characterized by FT-IR, MS, TGA, 1H NMR, 13C NMR, SEM and elemental analysis techniques, then fabricated as the portable strips for sensing copper (II) ions in aqueous media. The binding interaction between H2L and various metal ions was investigated by UV–Vis spectroscopic that showed favorable coordination toward Cu2+ ion. H2L exhibited binding-induced color changes from yellow to pink and practically no interference...