Determinants of local chemical environments and magnetic moments of high-entropy alloys

We identify the state-associated cohesive energy and band filling as descriptors to quantify the site-to-site chemical bonding and magnetic moments of high-entropy alloys (HEAs). We find that the s-state cohesive energy is indispensable in determining the bonding-strength trend while the s-band filling is effective in determining the magnetic moments of CrMnFeCoNi HEAs. This unusual behavior stems from the localized and transferred itinerant electrons. Our study establishes a fundamental physical picture of chemical-bonding and magnetic interactions of HEAs and helps design advanced structural alloys.</p

Molecular Switch by Adsorbing the Au₆ Cluster on Single-Walled Carbon Nanotubes: Role of Many-Body Effects of vdW Forces

Advanced molecular switches are essential for constructing the basic components of nanodevices. Herein, a molecular-scale switchable system based on the bistable configurations of the Au6 cluster on the N-doped single-walled carbon nanotube is proposed by using the density functional theory method with many-body dispersion (MBD) forces. The delicate balance among Pauli repulsion, chemical binding, electrostatic interactions, and MBD forces is found to be critical for achieving this molecular switch, while the many-body effects of dispersion forces are identified to be controllable by the two former interactions. These results demonstrate that chemical binding and Pauli repulsion transform the many-body effects of dispersion forces in low-dimensional adsorption systems from negative to positive, which are adjustable by adsorption distance, atomic volume, and anisotropy as well as adsorption configuration of adsorbates. These findings provide a means for tuning the stability of a given complex and promise a rational design of nanodevices

Iodine(III)-Mediated C–H Alkoxylation of Aniline Derivatives with Alcohols under Metal-Free Conditions

The development of a novel intermolecular oxidative C–H alkoxylation of aniline derivatives is described under metal-free conditions with high reaction rates at ambient temperature. In the presence of an I­(III) oxidant, a range of aldehydes, anilines, and alcohol substrates undergo three-component coupling to produce synthetically useful alkoxyl-substituted <i>N</i>-arylimines. The preliminary mechanism investigations revealed that the transformation proceeds via imines as intermediates

Additional file 3 of Exosomes from tendon derived stem cells promote tendon repair through miR-144-3p-regulated tenocyte proliferation and migration

Additional file 3. The genes interacting with the largest number of other genes. Cdk1 and Mtor were the genes interacting with the largest number of other genes, followed by Atp6v1a, Atp6v1b1, Atp6v1d, Atp6v1h, Atp6v1g1, Atp6v1g3, Med13, Med14 and Smarcb1

Phenyliodonium Diacetate Mediated Direct Synthesis of Benzonitriles from Styrenes through Oxidative Cleavage of CC Bonds

A metal-free PhI­(OAc)₂ mediated nitrogenation of alkenes through CC bond cleavage using inorganic ammonia salt as nitrogen source under mild conditions was developed, affording nitriles in moderate to good yields. The advantages of this reaction are mild reaction conditions, operational simplicity, and use of an ammonium salt as nitrogen source. Based upon experimental observations, a plausible reaction mechanism is proposed

Mechanistic Understanding of CO₂ Electroreduction on Cu₂O

Cu2O demonstrates the unique selectivity and efficiency to methanol in CO2 electroreduction, which is a potential strategy to convert CO2 to important fuels and chemicals; however, its reaction mechanism is still controversial. To address this issue, we have built a model of partially reduced Cu2O­(100) with the consideration of solid–liquid interface by using density functional theory methods. These allow us to uncover inherent mechanism of CO2 electroreduction to methanol on Cu2O­(100) and find the key intermediate CH3OH*–OH*, which can explain the experimental results well. Our results reveal that the synergy of surface morphology and solvation is essential to the selectivity and efficiency of Cu2O­(100) in reducing CO2 to methanol. More importantly, we find that the variation trend of charge distribution on catalyst surface accounts for the minimum-energy pathway of CO2 electroreduction, which could act as a descriptor for understanding the mechanism of CO2 electroreduction and designing advanced catalysts

Toward Tandem Photovoltaic Devices Employing Nanoarray Graphene-Based Sheets

Graphene quantum dots (GQDs) are promising photonic materials for light harvesting. However, only low photoelectron conversion efficiency can be generated in single-junction graphene-based solar cells when isolated GQDs with the edge bonding defects are used as semiconductors. To address this issue, a four-junction GQD-based tandem solar cell with high theoretical conversion efficiency was proposed in this paper. Instead of isolated GQDs, nanoarray GQDs embedded in hexagonal host materials, such as graphane or boron nitride, was adopted as the photoactive layer. Utilizing our universal thermodynamic approach to the gap openings in low-dimensional graphene, nanoarray armchair-interfaced GQDs embedded in graphane to achieve the maximal diameter of confined GQDs are found preferential for fabricating tandem solar cell devices. Besides these, the separation between GQDs and the thickness of GQD-based sheets were determined. This contribution is of benefit to the application of graphene for solar cell devices

Prognostic and clinicopathological value of osteopontin expression in non-small cell lung cancer: a meta-analysis and systematic review

Although Osteopontin (OPN) has been reported to be associated with many different human cancers, the data on non-small cell lung cancer (NSCLC) are not definitive. This study aimed to explore the prognostic effect of OPN expression and clinicopathological characteristics in patients with NSCLC. This study followed all aspects of the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) report. PubMed, Embase and the Cochrane Library were searched to identify the relative studies. The pooled hazard ratios (HRs) and 95% confidence intervals (CIs) were calculated to estimate the prognostic value of the OPN in patients with NSCLC. The odds ratio (OR) was calculated to represent the relationship between OPN expression and clinicopathological parameters. A total of fifteen studies with 2173 participants were finally included. The results revealed that high expression of OPN was significantly associated with poorer overall survival (OS) (HR = 1.89; 95%CI = 1.68–2.11; p  This meta-analysis implies that OPN might be a valuable biomarker for a poor prognosis and poor clinicopathological outcomes for patients with NSCLC. Our findings suggest that osteopontin is an important biomarker for poor prognosis and poor clinicopathological outcome in Non-small cell lung cancer (NSCLC) patients.Increased expression of osteopontin in NSCLC patients is associated not only with poorer survival but also with tumor differentiation, lymph node metastasis, and distant metastasis.This may be due to that osteopontin promotes multiple pathological processes including cancer cell proliferation, invasion, tumor progression, and metastasis in NSCLC. Our findings suggest that osteopontin is an important biomarker for poor prognosis and poor clinicopathological outcome in Non-small cell lung cancer (NSCLC) patients. Increased expression of osteopontin in NSCLC patients is associated not only with poorer survival but also with tumor differentiation, lymph node metastasis, and distant metastasis. This may be due to that osteopontin promotes multiple pathological processes including cancer cell proliferation, invasion, tumor progression, and metastasis in NSCLC.</p

A H₂S‑Triggered Dual-Modal Second Near-Infrared/Photoacoustic Intelligent Nanoprobe for Highly Specific Imaging of Colorectal Cancer

An endogenous H2S-triggered intelligent optical nanoprobe combining second near-infrared (NIR-II) fluorescence with photoacoustic (PA) imaging can provide more comprehensive information to further improve the sensitivity and reliability of diagnosis for colorectal tumor, which is rarely explored. Herein, an endogenous H2S-triggered SiO2@Ag nanoprobe was designed for in situ dual-modal NIR-II/PA imaging of colorectal cancer. The designed dual-modal nanoprobe can be converted to SiO2@Ag2S after in situ biosynthesis via a sulfuration reaction with the over-expressed endogenous H2S in the colorectal tumor. More importantly, the designed SiO2@Ag nanoprobe exhibits high sensitivity and specificity for diagnosing colorectal cancer in vivo via dual-modal NIR-II/PA imaging. These results provide a new NIR-II/PA dual-modal imaging strategy for noninvasive intelligent detection of colorectal cancer

K₂S₂O₈-Mediated Difunctionalization of C≡C Bonds in Water: A Simple and Efficient Approach to α,α-Dihaloacetophenones from Phenylacetylenes and NaX

<div><p></p><p>A novel K₂S₂O₈-mediated oxy-1,1-dihalogenation of alkynes with NaX in the presence of water has been developed, affording α,α-dihaloacetophenones in moderate to good yields. The advantages of this reaction are mild reaction conditions, operational simplicity, and use of pure water as reaction medium. A plausible reaction mechanism is proposed on the basis of mechanistic studies.</p> </div