Browsing by Subject "Density functional theory"
Now showing items 1-4 of 4
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(Frontiers Media, 2021)We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW 1 ∞[Li6Si5], combined with Y-shaped Si4 structures. Interestingly, ...
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(Elsevier Ltd, 2018)Sunset yellow, Allura red and Ponceau 4R are azo-colorants with similar chemical structures. These colorants were studied by electrochemical methods at a glassy carbon electrode in phosphate buffer solution (pH 7.0), ...
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(Elsevier Inc., 2014)Up to date, attempts to locate the transition state (TS) for the trapping reaction between ̇OH and ̇DMPO have been unsuccessful, and the lack of molecular mechanisms by which ̇OH binds to the spin-trap constitutes a question ...
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(KeAi Publishing Communications Ltd., 2019)Typically, a Lewis acid and a Lewis base can react with each other and form a classical Lewis adduct. The neutralization reaction can however be prevented by ligating the acid and base with bulky substituents and the ...