Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties

Research on Chemical Intermediates - A series of D–π–A architectures dyes with Coumarin-based derivatives as difluorenylaminocoumarin (DF) and diphenylaminocoumarin (DP) have been...     

In vitro antioxidant activities of five β-carboline alkaloids,molecular docking,and dynamic simulations

Structural Chemistry - Experimental and computational studies were performed to determine the antioxidant activities of harmine, harmaline, harmalol, harmane, and...     

Kinetic,isotherm, and mechanism investigations of the removal of nitrate and nitrite from water by the synthesized hydrotalcite Mg–Al

Research on Chemical Intermediates - The objective of this work is to test the effectiveness of hydrotalcite as an adsorbent for the retention of nitrate and nitrite ions and to study the influence...     

Photocatalytic decomposition of Trypan Blue over nanocomposite thin films

The photocatalytic activity of titanium dioxide and gold modified TiO₂ (Au/TiO₂), supported on polymethylmethacrylate (PMMA) thin film, was evaluated in the photodegradation of Trypan Blue (TB) under sunlight irradiation. The effect of parameters such as the photocatalyst amount and pH on TiO₂ photocatalytic activity is investigated. Oxygen flow stream was applied to enhance the decomposition process of TB. The maximum photoactivity was attained using Au/TiO₂-PMMA thin film at pH 2.     

Solid‐State Structures and Solution Analyses of a Phenylpropylpyridine N‐Oxide and an N‐Methyl Phenylpropylpyridine

The crystal structures of phenylpropylpyridine‐N‐oxide and N‐methyl‐phenylpropylpyridinium iodide are compared, revealing that hydrogen bonding with the solvent molecule plays an important role in the N‐oxide compound, whilst electrostatic interactions are predominant in controlling the solid‐state orientation of the N‐methylated compound. Fluorescence spectroscopy and NOESY indicate that in contrast to the previously reported pyridinium iodide, the N‐oxide is not subject to intramolecular π‐stacking, as judged by excimer emission and a lack of corresponding cross peaks, respectively.     

Inhibition efficiency and adsorption mechanism of 4-aminobenzoic acid for copper corrosion in nitric acid medium: a combined experimental and theoretical investigation

Structural Chemistry - A combined experimental and theoretical study is presented to predict and analyze the inhibition efficiency and adsorption mechanism of 4-aminobenzoic acid molecule for...     

Two-Higgs-doublet type-II and -III models and $$t\rightarrow c h$$ at the LHC

We study the constraints of the generic two-Higgs-doublet model (2HDM) type-III and the impacts of the new Yukawa couplings. For comparisons, we revisit the analysis in the 2HDM type-II. To understand the influence of all involving free parameters and to realize their correlations, we employ a \(\chi \)-square fitting approach by including theoretical and experimental constraints, such as the S, T, and U oblique parameters, the production of standard model Higgs and its decay to \(\gamma \gamma \), \(WW^*/ZZ^*\), \(\tau ^+\tau ^-\), etc. The errors of the analysis are taken at 68, 95.5, and \(99.7~\%\) confidence levels. Due to the new Yukawa couplings being associated with \(\cos (\beta -\alpha )\) and \(\sin (\beta -\alpha )\), we find that the allowed regions for \(\sin \alpha \) and \(\tan \beta \) in the type-III model can be broader when the dictated parameter \(\chi _F\) is positive; however, for negative \(\chi _F\), the limits are stricter than those in the type-II model. By using the constrained parameters, we find that the deviation from the SM in \(h\rightarrow Z\gamma \) can be of \(\mathcal{O}(10~\%)\). Additionally, we also study the top-quark flavor-changing processes induced at the tree level in the type-III model and find that when all current experimental data are considered, we get \(Br(t\rightarrow c(h, H) )< 10^{-3}\) for \(m_h=125.36\) and \(m_H=150\) GeV, and \(Br(t\rightarrow cA)\) slightly exceeds \(10^{-3}\) for \(m_A =130\) GeV.