Surface specific adsorption of glucose to ZnO

Abstract

ZnO is bio-safe and hence, may be a potential candidate for directly using as glucose sensor. This needs to understand the interaction of glucose with four common surfaces, (101 ̅0),...

Binuclear Biphenyl Organogold(III) Complexes: Synthesis, Photophysical and Theoretical Investigation, and Anticancer Activity

“…For an illustration of conformational effects, Figure S4, of the Supporting Information shows a comparison between the calculated spectra of two energetically close conformers of complex 1 . Moreover, spin‐orbit and vibronic effects could aslo modify the fine structure of the calculated spectra [33] . A comparison between scalar and spin‐orbit absorption spectra of complex 1 (Figure S4, Supporting Information) indicates that SOC effects are negligible here.…”

Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(i) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters

“…Our aim is not to determine accurate vibronic spectra for a direct comparison with highly resolved experimental absorption and/or ECD spectra, 16,26,27 but to select the most promising molecules on the basis of the electronic and structural properties of their excited states prior to an experimental validation. All the calculations are based on Kohn-Sham density functional theory (KS-DFT) including solvent and SOC corrections.…”

Stability and potential degradation of the α′,β′-epoxyketone pharmacophore on ZnO nanocarriers: insights from reactive molecular dynamics and density functional theory calculations

“…[23][24][25][26][27] The typical surfaces (or low-dimensional structural motifs) exposed by ZnO, which could be possibly doped or functionalized to tune drug-carrier interaction, were considered for designing and optimizing delivery or sensor devices. [27][28][29][30] It is known that ZnO surfaces are highly reactive, able to induce dissociation of surfactants like carboxylic acids 31 and small molecules used in drug loading and delivery process, such as ethanol 32 and water. 33 The effects of water-ZnO surface interactions on the oxide surface properties can impact the adsorption of cargo species.…”