Hybrid Chalcopyrite–Polymer Magnetoconducting Materials

The search for emerging materials combining magnetic and semiconducting properties has attracted widespread interest in contemporary materials science. Chalcopyrite (CuFeS₂), as an earth abundant and nontoxic chalcogenide compound in the I–III–VI₂ family, is a promising class of such materials that exhibit unusual electrical, optical, and magnetic properties. However, its successful implementation largely depends on our ability to understand, control and manipulate their structural, transport and spin behavior. Here we show that solution processing monodispersed CuFeS₂ quantum dots exhibit a strong coupling among optical, electronic, and magnetic degrees of freedom. The photoresponse and magnetoconductance of CuFeS₂ quantum dots are realized under external stimuli. We further exploit a fast and efficient way to achieve an exceptionally large performance in a magneto-optoelectronic hybrid system consisting of magnetic semiconducting CuFeS₂ and conducting polymer matrix. The results demonstrate a promising potential of magnetic semiconductor CuFeS₂ in the field of spin electronics

D–A−π–A System: Light Harvesting, Charge Transfer, and Molecular Designing

Three organic dyes (XY1, XY2, and XY3), synthesized by inserting a thiophene heterocycle and shifting the position of benzothiadiazole (BTZ) auxiliary acceptor on the cyclopentadithiophene­(CPDT) π-bridge, are theoretically investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) for their potential applications in solar cells. The photoelectric paremeters (short-circuit current, open circuit voltage, conversion efficiency) are evaluated by the following factors: energy levels and the orbital compositions, the absorption spectra, NBO analysis from S₀ to S₁, the qualitative descriptions of <i>D</i>_<i>CT</i>, <i>Δr</i>, <i>S</i>, and <i>ΔQ</i> for intramolecular charge transfer (ICT) processing, the adsorption energy (<i>E</i>_<i>ads</i>), and the excited lifetime (<i>t</i>), the shift of CB and vertical dipole moment (μ_{<i>normal</i>}), the electron injection lifetime (τ), the Marcus rate of inner-path recombination, the simulation of outer-path recombination dye···I₂ and dye regeneration [dye^+•I^–], etc. The <i>E</i>_<i>ads</i>, the excited lifetime (<i>t</i>) and the electron injection lifetime (τ) explain the order of experimental <i>J</i>_<i>SC</i>, and the trend of <i>V</i>_oc is interpreted by the calcuations on the <i>Δ<i>E</i></i>_<i>CB</i>, μ_{<i>normal</i>}, the Marcus rate and the dye···I₂ mode. Among three molecules, XY2 possesses the significance advantage in ICT mechanism and dye regeneration ability based on analysis of qualitative descriptions and two-step regeneration mechanism. Moreover, 12 dyes are designed by the substitution of π-bridge of XY2, which provide a strategy to improve the abilities of absorption and electron injection as well as photoelectric properties on the comparison of XY2

Transport–Glucuronidation Classification System and PBPK Modeling: New Approach To Predict the Impact of Transporters on Disposition of Glucuronides

Glucuronide metabolites require the action of efflux transporters to exit cells due to their hydrophilic properties. In this study, we proposed a transport–glucuronidation classification system and developed a PBPK model to predict the impact of BCRP on systemic exposure of glucuronides. The clearance by UGTs in S9 fractions and the efflux clearance of glucuronides by BCRP in human UGT1A9-overexpressing HeLa cells were incorporated in the classification system and PBPK model. Based on simulations for glucuronide AUC for theoretical compounds in the classification system, it was indicated that BCRP was more important for compounds with greater efflux clearance of their glucuronides by BCRP regardless of differences in clearance by UGTs. Pharmacokinetic studies were performed in WT and Bcrp1 (−/−) mice for 8 compounds to verify our predictions. Among eight compounds, the glucuronide AUC of daidzein and genistein increased significantly in Bcrp1 (−/−) mice, while only slight increases in systemic exposure were observed for other glucuronides. The results from pharmacokinetic studies were in agreement with the predictions except for resveratrol, which was effluxed predominantly by transporters other than BCRP. Therefore, for glucuronides that were predominantly mediated by BCRP, this study provided a useful approach in predicting the impact of BCRP on its disposition and the potential DDIs involving BCRP

Factors associated with poor overall survival after RFA and TACE for HCC by univariate analysis.

<p>All data are shown as mean 1 standard deviation. AFP, a-fetoprotein; ALB, albumin; ALT, alanine aminotransferase; BMI: body mass index; HBV, hepatitis B virus; HCV, hepatitis C virus; PLT, platelet; PT, prothrombin time; T-Bil, total bilirubin.</p

Cumulative overall survival in hepatocellular carcinoma (HCC) patients stratified by age.

<p>There was no statistically significant difference in the overall survival rate between young (< = 65 years old) and elderly patients (P = 0.37). The overall survival rates were not significantly correlated with body mass index (BMI) (P = 0.88).</p

Comparison of baseline factors between the caudate group and the non-caudate group.

<p>All data are shown as mean 1 standard deviation. AFP, a-fetoprotein; ALB, albumin; ALT, alanine aminotransferase; HBV, hepatitis B virus; HCV, hepatitis C virus; PLT, platelet; PT, prothrombin time; T-Bil, total bilirubin.</p

Comparison of the demographic data of younger (Age ≤65 y) and elder (Age >65 y) HCC patients.

<p>All data are shown as mean 1 standard deviation. AFP, a-fetoprotein; ALB, albumin; ALT, alanine aminotransferase; HBV, hepatitis B virus; HCV, hepatitis C virus; PLT, platelet; PT, prothrombin time; T-Bil, total bilirubin.</p

Cumulative overall survival in hepatocellular carcinoma (HCC) patients stratified by the site of tumor.

<p>There was no statistically significant difference in the overall survival rate between caudate HCC and non-caudate HCC (P = 0.73).</p

Synthesis and Structure of 2,5-Bis[<i>N</i>‑(2,6-mesityl)iminomethyl]pyrrolylcobalt(II): Evidence for One-Electron-Oxidized, Redox Noninnocent Ligand Behavior

The title complex Co­(Mes₂pyr)­Cl₂ is prepared from CoCl₂ and (Mes₂pyr)­H. Instead of the expected (Mes₂pyr)­CoCl complex, a complex with formula (Mes₂pyr)­CoCl₂ is isolated wherein the angle strain of the Mes₂pyr ligand results in metal ligation by only two of the three ligand donor atoms. Careful examination of structural, spectroscopic, and magnetic features indicates this compound is best described as a complex of high-spin Co­(II) with a neutral radical ligand

Solution-Processed Molecular Opto-Ferroic Crystals

Supramolecular assembly utilizing noncovalent interaction to construct ordered molecular charge-transfer solids has led to significant advancement and breakthrough in energy-efficient molecular electronics, memories and solar cells. However, to exploit the coupling across these different energy regimes, the method that is capable of manipulating charge-spin–lattice interactions is indispensable. Here, by rational chemical design of the supramolecular assembled charge-transfer networks, opto-ferroic properties can be coupled, in which a collective electron transfer and ordering strongly influence the dipole and spin orders, as well as their coupling. The supramolecular charge-transfer crystal presented here opens up a new route for the development of multifunctional organics that can lead to significant advancement in molecular ferronics