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Understanding the hydration kinetics and interactions of hydration products of cement components with chlorides is crucial for designing durable cement-based materials. The most reactive component of ordinary Portland cement (OPC), tricalcium aluminate (C 3 A), was investigated on its hydration kinetics, chloride binding behaviors and hydrated phase assemblages through multiple ex-situ and in-situ methods. The hydrated phases of C 3 A demonstrated different chloride binding isotherms in NaCl and CaCl 2 solutions at different ages. Chloride ions can suppress the formation of calcium aluminate hydrates (OH-AFm and C 3 AH 6) while calcium ions were favorable to increase the content of hydrocalumite (Cl-AFm) and regulate its crystal structure. The carbonation process deteriorated the chloride binding capacity of C 3 A pastes through producing more calcium mono/hemi-carboaluminate phases (Mc/Hc) or forming a solid solution between Mc and Cl-AFm. These findings can be used as a guide for corrosion protection design of cement-based materials. [ABSTRACT FROM AUTHOR]

Chloride-induced corrosion in reinforced concrete is a primary durability issue that causes large economic loss every year. To improve the intrinsic chloride binding capacity and realize a favorable corrosion protection of cement-based materials are thus crucial to prolong the service life of concrete structures. Here, alumina nano particles (ANPs) were incorporated to improve the chloride binding capacity of cement pastes in chloride solutions and the anti-corrosion performance of mortars under accelerated corrosion process. The ANPs facilitated the formation of alumino-ferrite-mono (AFm)-type phases, thereby improved the content of chemically bound chlorides. Solution calcium (Ca) ions benefited the chloride captured by calcium-(alumino-)silicate-hydrates (C-(A-)S-H) in the assistance of ANPs, especially at high initial chloride concentrations, and further evoked a pH-related chloride binding response. Moreover, the enhanced corrosion resistance was finally realized by incorporating appropriate amount of ANPs because of the filling and chemical effects induced low permeability of mortars. In general, the ANPs possess dual functions in the aspects of chloride binding and corrosion inhibition. These findings are expected to advance the design of high-durable cement-based materials serviced in the marine environment. [ABSTRACT FROM AUTHOR]

The mechanism behind the destabilization of the North China Craton (NCC) remains a contentious topic among researchers. Large-scale Cretaceous adakitic magmatism in the NCC offers insights into the decratonization process. This study focuses on the Huashan and Laoniushan plutons located in the Lesser Qinling on the southern margin of the NCC and compiles published data for coeval adakitic rocks to investigate the role of water in adakitic rock petrogenesis during the peak destruction of NCC. Both the Huashan and Laoniushan plutons exhibit adakitic signatures, including high Sr (193–1080 ppm), low Yb (<14.8 ppm) and Y (<1.24 ppm) concentrations, as well as high Sr/Y (18–100) and La/Yb (24–58) ratios. The zircon Hf–O isotope compositions suggest that the primary source for the Huashan and Laoniushan plutons is the mafic lower crust of NCC. Nevertheless, there are significant differences in trace element characteristics between the two plutons. Specifically, the Huashan pluton displays higher Na2O/K2O ratios, lower levels of Rb, Rb/Sr, Nb, Ta content, and a weak Eu anomaly in comparison to the Laoniushan pluton. These variations in geochemical attributes cannot be accounted for by mechanisms like mantle-derived magma mixing, crustal contamination, or fractional crystallization processes. Instead, these disparities are attributed to distinct modes of crustal anatexis, involving both water-fluxed and dehydration melting. Subsequently, we conducted thermodynamic simulations of the melting process of mafic lower crust under different pressure (0.5–1.5 GPa) and water content conditions (1–3 wt.%). The simulation results suggest that the Huashan pluton is most likely formed through water-fluxed melting in a scenario with normal crustal thickness (1 GPa). On the other hand, the Laoniushan pluton might have originated from dehydration melting under normal crustal thickness and pressure conditions. Notably, high pressure (>1.5 GPa) is not necessary for the formation of intracontinental adakitic rocks. The release of water from metasomatized lithospheric mantle and subsequent hydration of the lower continental crust triggers extensive adakitic magmatism in the NCC. These findings emphasize the significance of deep water cycling in understanding large-scale magmatic events and illuminate the decratonization mechanism. [ABSTRACT FROM AUTHOR]

Although the microvascular decompression (MVD) surgery has become an effective remedy for cranial nerve rhizopathies, it is still challengeable and may result in a fatal sequel sometimes. Therefore, the operative skill needs to be further highlighted with emphasis on the safety and a preplan for management of postoperative fatal complications should be established. We retrospectively analyzed 6974 cases of MVD. Postoperatively, 46 patients (0.66 %) presented decline in consciousness with a positive finger-nose test (or failure to be tested) after wake up from the anesthesia, whom were focused on in this study. Their surgical findings and intraoperative manipulation as well as computer tomography (CT) delineation were reviewed in detail. These cases consisted of trigeminal neuralgia in 37 and hemifacial spasm in 9. All these patients underwent an immediate CT scan, which demonstrated cerebellar hemorrhages in 38 and epidural hematomas in 6. A later magnetic resource image delineated cerebral infarctions in basal ganglia in 2. Eventually, 15 (0.2 %) died and 31 survived. Data analysis showed that the mortality is significantly higher in trigeminal cases with cerebellar hematoma and an immediate hematoma evacuation plus ventricular drainage could give the patient more chance of survival ( p < 0.05). It appeared that the cerebellar hemorrhage was the predominant cause contributable to the postoperative consciousness decline, which occurred more often in trigeminal cases. To have a safe MVD, an appropriate surgical technique is the priority. It is very important to create a satisfactory working space before decompression of the cranial nerve root, which is obtained by a patient microdissection of the arachnoids rather than blind retraction of the cerebellum and hotheaded sacrifice of the petrous vein. Once a cerebellar hematoma is confirmed, an emergency surgery should not be hesitated. A prompt evacuation of the hematomas followed by a dual ventricular drainage via both the frontal horns may save the patient. [ABSTRACT FROM AUTHOR]

Toffoli gates are natural elements for the circuit model based quantum computation. We investigate general resource requirements for arbitrary n-qubit Toffoli gate. These resources consist of the nontrivial Clifford gate (CNOT), non-Clifford gate ( T gate), ancillary qubits, and circuit depth. To implement n-qubit Toffoli gates, we consider two cases: only one auxiliary qubit and unlimited auxiliary qubits. The key of the first case is to decompose an n-qubit Toffoli gate into the reduced Toffoli gate modulo phase shift using the Clifford gates and one ancillary qubit. With this construction, it only requires O( n) number of general resources for an n-qubit Toffoli gate. For the second case, an approximate Toffoli gate is constructed to obtain efficient decomposition of a Toffoli gate. The new decomposition can further reduce general resources except auxiliary qubits. [ABSTRACT FROM AUTHOR]

A QTAIM and Stress tensor eigenvector projection U σ space formalism has been used to provide a detailed description of the participation of each of the bonds of the four infrared active normal modes of benzene. Analysis of the maximum U σ space trajectory projections revealed a mixture of C C and C H bonding characteristics. The four infrared active U σ space trajectories were found to be unique. The normal mode with the highest infrared intensity was the only mode with non-zero maximum U σ space trajectory projections in the most preferred and least preferred directions for the C C and C H bond critical points respectively. [ABSTRACT FROM AUTHOR]

The aim of the present study was to detect the expression of Krüppel-like factor 4 (KLF4) in breast cancer tissues and to evaluate the effect on the proliferation of breast cancer MDA-MB-231 cells. The expression of KLF4 protein in 239 breast cancer tissues and 40 paracancerous tissues were detected by an immunohistochemical assay, and its correlation with clinical pathological parameters was analyzed. A eukaryotic expression vector, pcDNA3.1-KLF4, was constructed by transient transfection of breast cancer MDA-MB-231 cells with liposomes (experimental group). The untransfected cells and those transfected with empty plasmid pcDNA3.1 were used as the blank and negative control groups, respectively. The expression of the KLF4 gene and protein in the three groups were detected by reverse transcription polymerase chain reaction and western blotting, respectively. Furthermore, the cell proliferative capacity was detected by an MTT assay. The positive expression rate of KLF4 protein in breast cancer tissues (39.0%, 93/239) was significantly lower than that of paracancerous tissues (77.5%, 31/40) (P<0.05). In addition, KLF4 protein expression in breast cancer tissues was correlated with pathological type, histological grade and lymphatic metastasis (P<0.05). KLF4 mRNA and protein were both expressed by the experimental group, but not by the two control groups. Meanwhile, the proliferative capacity of the experimental group was also significantly decreased. A significant decrease in the positive expression rate of KLF4 protein in breast cancer tissues was correlated with several clinical pathological parameters. In addition, transfection of the KLF4 gene inhibited the proliferation of breast cancer cells, suggesting that this gene is important in the onset and progression of this type of cancer. [ABSTRACT FROM AUTHOR]

Aims: Lipoprotein (a) (Lp(a)), a well-established risk factor for coronary artery diseases (CAD), would also be anticipated to be associated in a similar manner with risk of type 2 diabetes mellitus (T2DM) based on the common soil hypothesis of etiology of T2DM and CAD. Unfortunately, there remains considerable uncertainty regarding the association of Lp(a) with the risk of T2DM. We aimed to examine the association of Lp(a) with T2DM. Methods: Cross-sectional study of 1604 cases and 7983 controls was performed for identifying the association of Lp(a) with T2DM, its possible interactions with risk factors and threshold effects on T2DM. The association of Lp(a) with CAD was also examined and compared within the same study. Results: On a continuous scale, 10 mg/L higher Lp(a) levels were insignificantly associated with a fully adjusted OR of 1.011, 95% CI 0.961-1.063 for T2DM. On a categorical scale, the fully adjusted ORs for T2DM were 0.733 (0.526-1.022), 0.554 (0.387-0.793), 0.848 (0.612-1.176), 0.727 (0.515-1.026), 0.692 (0.488-0.981), 0.696 (0.492-0.985), 0.719 (0.509-1.016), 0.74 (0.523-1.045), 0.809 (0.571-1.146), and 0.99 (0.962-1.019) for decile 2-10 in reference to decile 1. The magnitude of association did not increase with increasing decile ( P for trend test = 0.990). In contrast, higher Lp(a) levels were significantly associated with prevalent CAD on a continuous or categorical scale in a fully adjusted model. No threshold effects were observed in terms of association of Lp(a) with T2DM or with CAD in Lp(a) <50 mg/dL. Conclusions: The current study suggested that there was a lack of association of Lp(a) levels with prevalent T2DM. In contrast, Lp(a) levels were significantly associated with CAD in a dose-responding manner. Our findings provided evidence for differential approaches to higher Lp(a) levels in patients with T2DM or with CAD. [ABSTRACT FROM AUTHOR]

Adakite is a highly debated petrologic term that was originally proposed to describe igneous rocks formed by slab melting. Subsequent studies reported other ways to generate adakitic signatures such as the melting of mafic lower continental crust and fractional crystallization of basaltic magma. We studied adakitic rocks from the Taohuala Mountain at the southern margin of the Alxa Block, North China. These rocks are characterized by high Sr concentrations (300–450 ppm), high Sr/Y (20–75 ppm) and (La/Yb) N (25–67 ppm) ratios, and low Y (< 18 ppm) and Yb (< 1.9 ppm) concentrations, which are typical of adakite. The distribution of these data on a Sr/Y versus (La/Yb) N discrimination diagram, combined with their high ( 87 Sr/ 86 Sr) i ratios (0.7113–0.7131) and low ε Nd (t) (− 15.8 to − 16.8) and ε Hf (t) (− 18 to − 10) values of zircon, indicates that the adakitic rocks formed by partial melting of thickened continental crust. U–Pb dating of zircons using LA–ICP–MS yields an early Carboniferous age of 330 ± 5 Ma. The ages and spatial distribution of magmatic rocks indicate that the Paleo-Asian oceanic crust subducted towards the Alxa Block in the late Paleozoic. Subsequently, northward slab rollback occurred during the Carboniferous. Therefore, we propose that the adakitic rocks from the Taohuala Mountain formed by partial melting of previously thickened lower continental crust, induced by the upwelling of asthenospheric mantle during slab rollback. [ABSTRACT FROM AUTHOR]

To investigate the influence of the axial force and its distribution along the pile shaft on the response of laterally loaded piles, a generalized solution is proposed based on the transfer matrix approach, in which the transfer matrix coefficients for piles in the free, elastic, and plastic zones were analytically obtained through Laplace transformation. This proposed method can handle piles in multilayered soil deposits with any form of p-y curve. The proposed methodology is validated by comparing its predictions with the laboratory model pile test results. A good match between model prediction and the laboratory model pile test results implies that the proposed method can be used to evaluate the pile response under combined loads effectively. Moreover, the axial force distribution along the pile shaft is simplified as a constant, which equals to the vertical load applied at the pile head. Finally, the authors investigated the influence of vertical loads and the pile-embedded ratio on the ultimate lateral bearing capacity of piles under combined loads. The ultimate lateral bearing capacity will decrease significantly as the embedded ratio is reduced and also will decrease with increased vertical load at the pile head. [ABSTRACT FROM AUTHOR]

Catalase is an important antioxidant enzyme that protects aerobic organisms from oxidative damage by degrading hydrogen peroxide to oxygen and water. In order to indicate the role of catalase in the thermotolerance of the western flower thrips, Frankliniella occidentalis (Pergande), a major pest of agricultural and horticultural crops, we cloned the cDNA encoding catalase from F. occidentalis in this study. Sequence analyses indicated that the catalase gene from F. occidentalis (FoCAT) encoded a protein containing 506 amino acids, including three catalytic amino acid residues (His-73, Asn-146, and Tyr-356), the proximal heme-ligand signature sequence, 62FDRERIQERVVHAKGAG78, and the proximal active site, 352RIFSYADTH360. Phylogenetic analysis indicated that CAT from different insect species could be grouped into a well-supported cluster that included Diptera, Lepidoptera, and Hemiptera. qRT-PCR analyses initially indicated that FoCAT expression was significantly up-regulated under heat and cold stress. When F. occidentalis nymphs were incubated at 37 or-6°C, FoCAT expression showed a significant increase at 2h for both temperatures and then declined when the temperature duration was 4 or 8h. The enzymatic activity of FoCAT was significantly elevated at moderate heat stress (33 °C), but showed a significant decrease at-6 °C. When F. occidentalis nymphs were incubated at 37 or-6 °C, FoCAT activity showed a gradual decline for both temperatures and was lowest at the 8-h exposure time. In conclusion, FoCAT plays an important role in the thermotolerance of F. occidentalis, whichmay partially explain the widespread distribution of this important pest. [ABSTRACT FROM AUTHOR]

A new class of chiral atropoisomeric (P, N) ligand precursors has been obtained with excellent diastereoselectivities and high yields through diastereoselective metal-free intramolecular radical oxidative C-H amination with chiral phosphamide as the auxiliary group. This method provides a concise and highly valuable pathway for the synthesis of enantiopure aminophosphine ligands in large-scale. [ABSTRACT FROM AUTHOR]

Cross-dehydrogenative coupling (CDC) has emerged as a powerful synthetic method for the straightforward and efficient construction of C-C and C-heteroatom bonds. In particular, asymmetric versions of this reaction are highly desirable, since they would provide a simple approach to complex molecules from simple materials without any prefunctionalization of substrates. In recent years, great achievements have been made in this area, and many powerful approaches have been developed for this transformation with high enantioselectivity. In this account, we summarize recent advances in the enantioselective oxidative a-C(sp3)-H bond functionalization of amines according to the catalytic reaction systems. Moreover, the catalytic mechanisms of the asymmetric oxidative reactions are also discussed. 1 Introduction 2 Transition-Metal-Catalyzed Enantioselective Oxidative C-H Functionalization 3 Organocatalytic Enantioselective Oxidative C-H Functionalization 4 Photoredox Catalytic Enantioselective Oxidative C-H Functionalization 5 Conclusions. [ABSTRACT FROM AUTHOR]

Accumulating evidence has demonstrated that epigenetic modification-mediated changes in pain-related gene expressions play an important role in the development and maintenance of neuropathic pain. Sirtuin 1 (SIRT1), a nicotinamide adenine dinucleotide (NAD)-dependent deacetylase, is involved in the development of chronic pain. Moreover, SIRT1 may be a novel therapeutic target for the prevention of type 2 diabetes mellitus (T2DM). But the role of SIRT1 in T2DM-induced neuropathic pain remains unknown. In this study, we found that spinal SIRT1 expression and activity were downregulated significantly in high-fat-fed/low-dose streptozotocin-induced neuropathic pain rats. SIRT1 localized in spinal neurons but not in astrocytes or microglia. Furthermore, the expressions of metabotropic glutamate receptor (mGluR1) and mGluR5, which play a key role in central sensitization and neuropathic pain, and H3 acetylation levels at Grm1/5 (encoding mGluR1/5) promoter regions were increased in diabetic neuropathic pain rats. SIRT1 activator SRT1720 reversed thermal hyperalgesia and mechanical allodynia and spinal neuronal activation in diabetic neuropathic pain rats. Concurrently, increased expressions of mGluR1/5 and H3 acetylation levels at Grm1/5 promoter regions were reversed by SIRT1 activation. In addition, knockdown of SIRT1 by Ad-SIRT1-shRNA induced pain behaviors and spinal neuronal activation in normal rats, which was accompanied by the increased expressions of mGluR1/5 and H3 acetylation levels at Grm1/5 promoter regions. Therefore, we concluded that SIRT1-mediated epigenetic regulation of mGluR1/5 expressions was involved in the development of neuropathic pain in type 2 diabetic rats. [ABSTRACT FROM AUTHOR]

• ccMc3r is highly expressed in common carp brain and intestine. • For cAMP signaling pathway, the original ligand adrenocorticotropic hormone (ACTH) (1–24) has the highest activating potency; while for MAPK/ERK signaling pathway, β-MSH has the highest activating potency. • (ACTH) (1–24) have the strongest inhibitory effect on the NF-κB signaling pathway downstream of ccMc3r. • ccMc3r exhibits strong constitutive activity in inhibiting NF-κB signaling pathway. Melanocortin-3 receptor (MC3R) not only regulates energy homeostasis in animals, but also is an important regulator of inflammation. As one of the most widely farmed freshwater fish, common carp has attracted great interest for its feeding and inflammation regulation. In this study, we cloned the coding sequence (CDS) of common carp Mc3r (ccMc3r), examined its tissue expression profile, and investigated the function of this receptor in mediating downstream signaling pathways. The results showed that the CDS of ccMc3r was 975 bp, encoding a putative protein of 324 amino acids. Homology, phylogeny, and chromosomal synteny analyses revealed that ccMc3r is evolutionarily close to the orthologs of cyprinids. Quantitative real-time PCR (qPCR) indicated that ccMc3r was highly expressed in the brain and intestine. The luciferase reporter systems showed that four ligands, ACTH (1–24), α-MSH, β-MSH, and NDP-MSH, were able to activate the cAMP and MAPK/ERK signaling pathways downstream of ccMc3r with different potencies. For the cAMP signaling pathway, ACTH (1–24) had the highest activation potency; while for the MAPK/ERK signaling pathway, β-MSH had the greatest activation effect. In addition, we found that the four agonists were able to inhibit TNF-α-induced NF-κB signaling in approximately the same order of potency as cAMP signaling activation. This study may facilitate future studies on the role of Mc3r in common carp feed efficiency and immune regulation. [ABSTRACT FROM AUTHOR]

Aim: We designed a jaundice colour card that could be used by the parents of neonates and validated it by comparing it with total serum bilirubin levels.Methods: There were 106 term Chinese neonates in the study. The majority weighed between 2500 g and 3499 g (63%) and had a gestational age of 37-40 weeks (77%). The jaundice colour card and photometric determination were used to screen for neonatal jaundice and compared with serum bilirubin.Results: The bilirubin levels were measured by mothers using the jaundice colour card, and 67% of the measurements were taken at 11-20 days (range 3-30). The measurements at the infant's forehead, cheek and sternum showed strong correlations with total serum bilirubin. The mean differences between the total serum bilirubin and the jaundice colour card measurements from the forehead, cheek and sternum were 1.9 mg/dL, 0.3 mg/dL and 1.5 mg/dL, respectively. When total serum bilirubin >13 mg/dL was used as the cut-off point, the areas under the receiver operating characteristics curves were 0.934 for the forehead, 0.985 for the cheek and 0.966 for the sternum.Conclusion: We established the validity of the jaundice colour card as a parental measurement tool for jaundice in Chinese neonates, and the cheek was the best measurement site. [ABSTRACT FROM AUTHOR]

Objective:To evaluate the clinical value of C-JAWS in anterior cervical discectomy and fusion (ACDF) surgery. Methods:Between January 2012 and December 2013, nine consecutive patients with cervical spondylopathy underwent ACDF process using a polyetheretherketone cervical spacer prefilled with bone substitute and secured by a cervical compressive staple in our department. The Neck Disability Index (NDI) score and visual analogy scale (VAS) of neck or arm pain as well as radiographic examination were adopted to assess the postoperative outcome and fusion. Results:Bony fusion was observed in all of the nine patients, and no serious surgery-related or implant-related complications were observed during the operation or postoperative period. The average operative time was 60.3 ± 11.6 min. The average hospital stay was 3.2 ± 0.8 days. The average skin incision length was about 3.0 ± 0.3 cm. The average of the follow-up days was 18.4 ± 4.3 months. At the last follow-up, the NDI changed from the baseline of 23.4 ± 10.3 to 7.1 ± 4.8, the VAS of neck or arm pain from 6.1 ± 1.0 and 4.6 ± 1.6 to 2.3 ± 1.7 and 2.4 ± 1.1, respectively. The patients’ subjective satisfaction was excellent in 6 and good in 3. Conclusions:Without screws, this low-profile designed compressive staple C-JAWS performed well in the ACDF surgeries. [ABSTRACT FROM AUTHOR]

The utility of the QTAIM/stress tensor analysis method for characterizing the photoisomerization of light driven molecular rotary machines is investigated on the example of the torsion path in fluorene molecular motor. The scalar and vector descriptors of QTAIM/stress tensor reveal additional information on the bonding interactions between the rotating units of the motor, which cannot be obtained from the analysis of the ground and excited state potential energy surfaces. The topological features of the fluorene motor molecular graph display that, upon the photoexcitation a certain increase in the torsional stiffness of the rotating bond can be attributed to the increasing topological stability of the rotor carbon atom attached to the rotation axle. The established variations in the torsional stiffness of the rotating bond may cause transfer of certain fraction of the torsional energy to other internal degrees of freedom, such as the pyramidalization distortion. © 2016 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]

Objective Cervical artificial disc replacement ( CADR) is a new technology in cervical spine surgery. However, CADR may result in paravertebral ossification ( PO) after surgery and affect the mobility of the related spinal segments. The present widely used assessment method based on X-ray tomography cannot provide the position information of PO, and also PO detection rates by X-ray are low. The incidence of PO varies dramatically between studies. This study built a novel classification system based on cervical computer tomography ( CT) scan to re-evaluate the incidence of PO and its influence on CADR, and also analyzed the predisposing factors of PO. Methods In this retrospective study, 71 patients (from January 2004 to December 2009) who received cervical artificial disc replacement in our hospital were enrolled, and 82 cervical segments were replaced by Bryan discs. The range of motion ( ROM) of the related cervical segments and scores of neurological symptoms (neck disability index [ NDI] and Japanese Orthopaedic Association [ JOA] scores) for both pre-surgery and last follow-up were acquired, respectively. After the establishment of a novel grading system for PO based on CT scan, we analyzed the CT images acquired before surgery and at the last time follow-up. Occurrence and distribution of PO at both time points were calculated. ROM between pre-surgery and post-surgery was compared by paired t-test stratified by PO stages. One-way ANOVA was used to compare NDI and JOA scores between high-grade and low-grade PO groups after surgery. The χ2-test was used to evaluate the risk (odds ratio) of predisposing factors in developing high-grade PO after surgery. Results The CT-based classification system has good inter-observer and intra-observer reliability. The detection rate of PO by CT scan is higher than for traditional X-ray examination. The incidence of low-grade PO in all 82 segments at last follow-up is 32.9%. The occurrences of high-grade PO at preoperational and last follow-up time are 15.9% and 67.1%, respectively. The high-grade PO is mainly distributed around the uncovertebral joint. The pre-surgery and post-surgery ROM are similar in patients with low-grade PO at last follow-up time (9.80° ± 3.65° vs 10.03° ± 3.73°, P = 0.801); however, in patients with high-grade PO the post-surgery ROM decreases significantly compared to the pre-surgery ROM (9.73° ± 4.03° vs 6.63° ± 4.21°, P < 0.001). There is no statistical difference for JOA and NDI scores after surgery between high-grade and low-grade PO patients at final follow-up ( P = 0.264, P = 0.703). The χ2-test indicates that patients with preoperational existence of PO have a high risk of high-grade PO after surgery ( OR = 4, P = 0.012). Conclusions The novel CT image-based PO classification system has good intra-observer reliability. The incidence of PO after Bryan cervical disk replacement is relative high, and the high-grade PO is mainly distributed at the uncovertebral joint. The high-grade PO will affect the ROM after surgery; however, it does not affect the neurologic symptoms. [ABSTRACT FROM AUTHOR]

Three Cu(I)-cyanide coordination polymers based on trigonal 1,3,5-tris(1H-imidazol-1-yl)benzene (tib) ligand, namely [Cu 3 (CN) 3 (tib)] n ( 1 ), [Cu 4 (CN) 4 (tib)] n ( 2 ), and [Cu 2 (CN) 2 (tib)] n ( 3 ), have been prepared and characterized by elemental analysis, IR, PXRD, thermogravimetry and single-crystal X-ray diffraction analysis. Complex 1 displays a 3D metal-organic framework with nanosized pores. Complex 2 is a 3D coordination polymer assembled by three μ 2 -cyanides and a μ 3 -cyanide with a very short Cu(I)···Cu(I) metal bond(2.5206 Å). Complex 3 is a 2D coordination polymer constructing from 1D Cu(I)-cyanide zigzag chain and bidentate tib spacer. Three Cu(I) complexes are thermally stable up to 250–350 °C. Complexes 1 – 3 show similar orange emission band at 602 nm originating from LMCT mechanism. [ABSTRACT FROM AUTHOR]

Distributed quantum computation requires that quantum operations may be acted on remote logical qubits. We investigate the possibility of the distributed quantum computation for nonlocal photons assisted by cavity quantum electrodynamics. We first give a compact circuit for the controlled-NOT gate on a remote two-photon system. For the Toffoli gate, we introduce two circuits for a bipartite system with one photonic Einstein-Podolski-Rosen (EPR) entanglement. Two EPR pairs are required for a tripartite system. These Toffoli gates cost a half of entanglements required in the previous teleportation-based quantum computation. These elementary gates may be combined flexibly up to special decompositions of joint system in large-scale quantum applications. [ABSTRACT FROM AUTHOR]

Understanding the energetics and kinetics of chloride in cement-based materials is critical to identify effective ways to control chloride diffusion. Here, we performed an ab-initio molecular dynamics (AIMD) simulation on interfacial activities to reveal the reaction mechanism and dynamic nature of chloride. Chloride ions mainly distributed in the electric double layer (EDL) of positively charged surface ([Ca 2 Al(OH) 6 ]+) through electrostatic interactions with calcium ions and protons, while sodium ions were mainly confined within the interface region between the negatively charged surface ([Cl·2H 2 O]−) and hydrocalumite main layer, forming various ionic complexes. The above interactions are driven from the nucleophilic nature of bound chlorides and electrophilic nature of water hydrogen and calcium ions. These findings were further confirmed by dynamic analyses, local structures and electronic properties as well as comparing with experiments and classical molecular dynamics (MD) simulations. We finally inferred that the chloride binding properties can be tailored by regulating the Ca/Al ratio of hydrocalumite main layer. [ABSTRACT FROM AUTHOR]

Background: The metastasis of breast cancer (BC) is a complex multi-step pathological process, strictly dependent on the intrinsic characteristics of BC cells and promoted by a predisposing microenvironment. Although immunotherapy has made important progress in metastasis BC, the heterogeneity of PD-L1 in tumor associated macrophages (TAMs) in BC and the underlying mechanisms in the metastasis development of BC are still not completely elucidated. Small extracellular vesicles (sEVs) represent essential interaction mediators between BC cells and TAMs. It is worth noting to explore the underlying mechanisms typical of sEVs and their role in the metastasis development of BC. Methods: The structure of sEVs was identified by TEM, while the particle size and amounts of sEVs were detected by BCA and NTA analysis. The specific PD-L1 + CD163 + TAM subpopulation in metastasis BC was identified by scRNA-seq data of GEO datasets and verified by IHC and IF. The function of TAMs and sEVs in metastasis BC was explored by RT-qPCR, WB, IF, flow cytometry and in vivo experiment. The expression profiles of plasma sEVs-miRNA in relation to BC metastasis was analyzed using next-generation sequencing. Further detailed mechanisms of sEVs in the metastasis development of BC were explored by bioinformatics analysis, RT-qPCR, WB and luciferase reporter assay. Results: In this study, we identified that the immunosuppressive molecule PD-L1 was more abundant in TAMs than in BC cells, and a specific PD-L1 + CD163 + TAM subpopulation was found to be associated with metastasis BC. Additionally, we found that BC cells-derived sEVs can upregulate the PD-L1 expression and induce the M2 polarization, enhancing the metastasis development both in vitro and in vivo. Also, Clinical data showed that sEV-miR-106b-5p and sEV-miR-18a-5p was in relation to BC metastasis development and poor prognosis of BC patients. Further mechanistic experiments revealed that BC-derived sEV-miR-106b-5p and sEV-miR-18a-5p could synergistically promoted the PD-L1 expression in M2 TAMs by modulating the PTEN/AKT and PIAS3/STAT3 pathways, resulting in the enhancement of the BC cells invasion and metastasis. Conclusions: Our study demonstrated that BC-derived sEVs can induce metastasis in BC through miR-106b-5p/PTEN/AKT/PD-L1 and miR-18a-5p/PIAS3/STAT3/PD-L1 pathways in TAMs. Therefore, the inhibition of these specific interactions of signaling pathways would represent a promising target for future therapeutic strategies for treatment of BC. [ABSTRACT FROM AUTHOR]

Van der Waals (vdW) materials afford unprecedented opportunities for control of electronic properties by utilizing the stacking degree of freedom. An intriguing frontier, largely unexplored, is the stacking of charge density wave (CDW) phases that is a broken‐symmetry state with periodically modulated charge density and the atomic lattice. Employing density functional theory, it is uncovered that the stacking order can play a significant role in the quantum phase transitions of layered 1T‐TaSe2 with a striking 2D CDW order. By controlling the vertical stacking order of CDWs, bulk 1T‐TaSe2 can host various electronic phases including quasi‐1D and 3D metals and band insulators. Particularly, the ground‐state stacking configuration shows 3D metallicity due to the enhanced intralayer and interlayer electron hopping, and the second lowest energy configuration shows band insulating behavior via interlayer dimerization, implying potential metal‐insulator transition. In ultrathin‐layer 1T‐TaSe2, not only the stacking order but also the thickness dictate the electronic properties. While the monolayer is a Mott insulator, the bilayer (trilayer) is a band insulator (metal). More interestingly, the four‐layer emerges as an insulator or a semimetal dependent on its stacking order. The wide‐tunable electronic properties of 1T‐TaSe2 CDW compound will open a new pathway for designing novel quantum devices. [ABSTRACT FROM AUTHOR]

• The physics and chemistry of chloride induced steel corrosion at atomic scale was revealed through DFT calculations. • The steel corrosion was accelerated under the coupling effects of chloride, water and oxygen. • The steel depassivation and corrosion processes developed from outside to inside. Chloride (Cl) induced steel corrosion is a major cause of durability issues of reinforced concrete (RC) structures and causes a large economic loss every year. Understanding the mechanisms of Cl induced steel corrosion in concrete is of great importance to develop anti-corrosion methods and further lowers down the repair and strengthening frequency and cost. Hence, the nature of steel depassivation and corrosion induced by Cl at atomic scale was revealed through the density functional theory (DFT) calculations to better understand the Cl induced corrosion mechanism. The results indicated that Cl species weakened the bonding of oxygen (O) with outer iron (Fe) atoms while enhanced the hybridization of O with inner Fe atoms, thus induced the breakdown of passive films. Besides, Cl facilitated the charge loss of outer Fe atoms and improved the interactions of water molecular (H 2 O) with these Fe atoms. When co-adsorption with O atom, hydroxyl (OH) generated by dissociative adsorption of H 2 O enhanced the charge loss of outer Fe atoms. Then OH strongly bonded with the neighboring Fe atoms to form the initial corrosion products, iron hydroxides (Fe-OH). The above DFT calculations are consistent with the experimental results about the steel depassivation and corrosion processes in concrete and hopefully these results can guide the anti-corrosion design of RC structures. [ABSTRACT FROM AUTHOR]

The Fangshan intrusive suite is a composite pluton in the North China Craton that resulted from incremental assembly of small magma batches. The pluton consists of four intrusive units with abundant mafic enclaves. Here we clarify its crystallisation history through zircon U Pb dating, which indicates prolonged crystallisation of each intrusive unit at upper-crustal levels between 132.5 and 128.7 Ma. The magmas were episodically extracted from a deep storage area and ascended to the final intrusion level at a palaeo-depth of 10–16 km. Zircon trace element and Hf isotopic compositions and Ti-in-zircon temperature of the four intrusive units and mafic enclaves show significant differences and suggest that their crystallisation occurred in isotopically and chemically diverse magma batches. These magma batches formed in the lower crust from the mingling and mixing of various proportions of residual melts, derived from the fractional crystallisation of mafic magmas, with crustal partial melts at high temperatures. Four type of zircons were observed in mafic enclaves based on a simple textural classification, including antecrysts (type 1), xenocrysts (type 2 and type 3), and recrystallised zircon (type 4). Type 1 zircons were not formed at the emplacement level and are "antecrystic", having formed at a deeper, hotter level and been entrained into the ascending melts. Most type 2 zircons were captured from coarse-grained monzonite, and a very small number of grains were sourced from porphyritic granodiorite. Type 3 zircons display a core-rim texture, illustrating that xenocrysts may successively grow in mafic melts. Type 4 zircons display patchy zoning that represents a disequilibrium texture, manifested by the replacement of U–Th–REE-rich zircon by U–Th–REE-poor zircon, which occurred in response to magma mixing between mafic and felsic melts. This study shows that zircon chemistry coupled with detailed textural analyses can provide a powerful tool to elucidate the complex evolution of a magmatic system. • A model for the incremental growth by repeated magma injections is proposed. • The zircons may crystallize at different times and levels in the plumbing system. • Trace elements in zircons can be used to distinguish diverse magma batches. • The four type zircons from mafic enclaves recorded the entire evolutionary history. • The shallow plutons stands in strong causal interrelation with a deep source. [ABSTRACT FROM AUTHOR]

In this study, three molecules with distorted asymmetric D-A-D' structure were synthesized by one-step nucleophilic substitution reaction using different fluorophores (carbazole, phenoxazine, phenothiazine) as electron donors and benzophenone with distorted conformation as electron acceptor. The target compounds were all confirmed by 1H NMR, 13C NMR and EI-MS. In addition, the molecular skeleton of the target compound containing a phenothiazine donor group was further confirmed by X-ray single-crystal diffraction analysis. Combined with the results of UV–vis absorption spectra and fluorescence emission spectra, we found that the different electron donating ability of donor parts (carbazole, phenoxazine and phenothiazine) led to the blue, green and light yellow fluorescence of these compounds in the solid states. Subsequent studies showed that these three compounds all showed remarkable solvatochromism in different organic solvent due to the intramolecular charge transfer (ICT) effect, and the increase of solvent polarity induces a red-shift in the emission wavelength. The results of mechanochromic properties confirmed that only the compound containing phenothiazine fluorophore showed obvious reversible mechanochromic properties. Compounds containing carbazole and phenothiazine groups showed aggregation-induced enhanced emission (AIEE), while compound bearing phenoxazine showed typical aggregation-induced emission (AIE) behavior. Through powder X-ray diffraction (XRD) analysis experiment, crystal structure analysis and theoretical calculation, the relationship between the structure and properties of these molecules was discussed. Finally, we also preliminarily explored the application of these molecules in biological imaging, which exhibited excellent biocompatibility and cell permeability in living cells. In brief, through reasonable molecular design, the luminescent properties and solvatochromism properties of these compounds can be regulated, which provides a theoretical basis for the rational design of molecules with excellent photophysical properties. • Fluorescent D-A-D' arylamine derivative with multiple intelligent responses was designed and synthesized. • The relationship between the structure and properties of these molecules was discussed. • The potential biological imaging application value of these compounds has also been initially explored. [ABSTRACT FROM AUTHOR]

The development of high sensitivity acetone gas sensor is of great significance for air quality monitoring and diagnosis of diseases. Herein, ZIF-8 derived ZnO@CeO 2 heterojunction was prepared by simple hydrothermal method to achieve ppb level detection of acetone. ZnO was decorated on the surface of CeO 2 matrix by using ZIF-8 as sacrificial template, which was beneficial to enlarge the specific surface area and generate abundant oxygen vacancies (O V). ZnO@CeO 2 -1 min composites show excellent sensing performance towards acetone detection, with low detection limit (240 ppb), high response (32 for 100 ppm acetone) and good stability. Particularly, the electronic modulation of ZnO@CeO 2 heterojunction increases the resistance variation during the sensing process, and O V increases the carrier concentration of sensitive materials, providing more active sites. The synergistic effect of the construction of ZnO@CeO 2 heterostructure and the surface Ov can effectively improve the sensing performance. Our study provides an ingenious strategy to produce ZnO@CeO 2 nanostructures as well as new insights for the detection of acetone. [Display omitted] • The ZnO@CeO 2 heterojunction materials were prepared by a facile hydrothermal method. • The gas-sensitive performance can be enhanced by controlling the content of ZnO. • ZnO@CeO 2 -1 min has the best gas-sensitive performance for acetone. [ABSTRACT FROM AUTHOR]

A unique and efficient approach has been developed for the synthesis of substituted imidazo[1,2-a]pyridines with aminopyridines and chalcones via a one-pot I2-induced aerobic oxidative coupling. The reported reaction proceeded though a tandem Michael addition followed by an intramolecular oxidative amination with high regioselectivity, yields and good functional group tolerance. [ABSTRACT FROM AUTHOR]

Arsenic (As) contamination in a paddy environment can cause phytotoxicity and elevated As accumulation in rice ( Oryza sativa). The mechanism of As detoxification in rice is still poorly understood., We isolated an arsenate (As(V))-sensitive mutant of rice. Genomic resequencing and complementation identified OsCLT1, encoding a CRT-like transporter, as the causal gene for the mutant phenotype., OsCLT1 is localized to the envelope membrane of plastids. The glutathione and γ-glutamylcysteine contents in roots of Osclt1 and RNA interference lines were decreased markedly compared with the wild-type (WT). The concentrations of phytochelatin PC2 in Osclt1 roots were only 32% and 12% of that in WT after As(V) and As(III) treatments, respectively. OsCLT1 mutation resulted in lower As accumulation in roots but higher As accumulation in shoots when exposed to As(V). Under As(III) treatment, Osclt1 accumulated a lower As concentration in roots but similar As concentration in shoots to WT. Further analysis showed that the reduction of As(V) to As(III) was decreased in Osclt1. Osclt1 was also hypersensitive to cadmium (Cd)., These results indicate that OsCLT1 plays an important role in glutathione homeostasis, probably by mediating the export of γ-glutamylcysteine and glutathione from plastids to the cytoplasm, which in turn affects As and Cd detoxification in rice. [ABSTRACT FROM AUTHOR]

Investigations were initiated to develop near infrared (NIR) techniques coupled with variables selection method to rapidly measure cotton content in blend fabrics of cotton and polyester. Multiplicative scatter correction (MSC), smooth, first derivative (1Der), second derivative (2Der) and their combination were employed to preprocess the spectra. Monte Carlo uninformative variables elimination (MCUVE), successive projections algorithm (SPA), and genetic algorithm (GA) were performed comparatively to choose characteristic variables associated with cotton content distributions. One hundred and thirty-five and fifty-nine samples were used to calibrate models and assess the performance of the models, respectively. Through comparing the performance of partial least squares (PLS) regression models with new samples, the optimal model of cotton content was obtained with spectral pretreatment method of 2 Der-Smooth-MSC and variables selection method of MCUVE-SPA-PLS. The correlation coefficient of prediction ( r p ) and root mean square errors of prediction (RMSEP) were 0.988% and 2.100%, respectively. The results suggest that NIR technique combining with variables selection method of MCUVE-SPA has significant potential to quantitatively analyze cotton content in blend fabrics of cotton and polyester; moreover, it could indicate the related spectral contributions. [ABSTRACT FROM AUTHOR]

Hemifacial spasm (HFS) or trigeminal neuralgia (TN) is a kind of hyperactivity disorder of cranial nerves caused by vascular compression. However, sometimes, the disease may arise from nerve damage produced by tumors, which was called as symptomatic HFS/TN. Until now, little is known about the exact mechanism and the necessity of microvascular decompression (MVD) regarding the tumor-induced HFS/TN, which is necessary to be retrospectively analyzed in a considerable sample. Among the 4021 patients who underwent MVD in our department between 2006 and 2014, 44 were finally diagnosed as symptomatic HFS or TN. These patients were focused in this study and their clinical features as well as intraoperative findings and postoperative outcomes were retrospectively investigated. Data analysis exhibited the symptomatic HFS/TN cases accounted for 1.1 % in the study, which were caused by epidermoid in 18 (40.9 %) and meningioma in 15 (34.1 %) followed by neuroma in 7 (15.9 %) as well as aneurysm in 2 (4.5 %) and arteriovenous malformation in 2 (4.5 %). Compared to those with idiopathic HFS/TN, younger females were more susceptible ( p < 0.05). After resection of the neoplasm, the offending vessel was identified in 26 (59.1 %), which were followed by MVD process. Postoperatively, the symptoms relief rate was 88.6 %. Our study showed that surgical management of patients with symptomatic HFS/TN may lead to a satisfactory result, yet those primary lesions should be removed firstly. In some cases, a microvascular decompression process might be unnecessary afterward, but the entire nerve root should be checked to exclude any vessel in contact with. [ABSTRACT FROM AUTHOR]

A new strategy for the synthesis of chiral α-amino phosphonates by enantioselective C-H phosphonylation of allylamine with phosphite in the presence of a chiral Brønsted acid catalyst has been developed. This protocol successfully integrates direct C-H oxidation with asymmetric phosphonylation and exhibits high enantioselectivity. [ABSTRACT FROM AUTHOR]

The crystal structure, ferroelectric polarization, magnetism, and electronic structure in Fe-substituted tetragonal BiCoO 3 at concentrations of 25% and 50% are investigated within the framework of density functional theory. The C-type antiferromagnetic (AFM) spin configurations with intra-layer AFM coupling interactions are energetically favorable among all the considered magnetic ordering states. Fe substitutions produce 1 μB net magnetic moment in Fe-substituted BiCoO 3 system. Using the point charge model, the ferroelectric polarizations are predicted to be as high as 165 and 163 μC/cm 2 for 25% and 50% Fe substitution. Electronic band structures reveal that the Fe-substituted BiCoO 3 systems are ferrimagnetic insulator. Present first-principles calculation results demonstrate that Fe substitutional doping may produce multiferroic materials simultaneously showing ferrimagnetic and excellent ferroelectric properties. [ABSTRACT FROM AUTHOR]

Previous studies suggested that RsaI/PstI and DraI polymorphisms on cytochrome P450 2E1 (CYP2E1) may be associated with susceptibility to gastric cancer (GC). However, this association remains ambiguous. A meta-analysis of previously published studies was performed in an attempt to elucidate this association. The odds ratio and 95% confidence interval were used to assess the strength of the association. In the overall analyses of RsaI/PstI and DraI, no association was identified. In the subgroup analyses, RsaI/PstI was identified to increase the risk of GC in the smoking population. In addition, in the previous studies of interactions with other genes, RsaI/PstI was revealed to be associated with increased GC risks when glutathione S-transferase-μ-1 or glutathione S-transferase θ-1 was null or DraI was homozygous wild-type. However, these stratified analyses were lacking credibility due to the limitation of correlational study numbers. In conclusion, CYP2E1 polymorphisms revealed no association with the risk of GC. [ABSTRACT FROM AUTHOR]

Metal salts and 3/4-pyridyltetrazoles (3/4-Hptz) react with oxalic acid (H2ox), 1,2,4,5-benzenetetracarboxylic acid (H4btec), isophthalic acid (H2ip), and 1,2,3,4-butanetetracarboxylic acid (H4btca) to afford six coordination polymers, namely, [Cu(4-ptz)(ox)0.5]n (1), [Cu(4-Hptz)(btec)0.5]n (2), [Co2(3-ptz)(ip)(OH)(H2O)]n (3), {[Co1.5(3-ptz)(btca)0.5(H2O)]·H2O}n (4), {[Co3(4-ptz)2(btca)(H2O)3]·2H2O}n (5), and {[Cd2(4-ptz)2(btca)0.5(H2O)3]·DMF·4H2O}n (6). Their structures were characterized by EA, IR, PXRD, TGA, and single-crystal XRD. 3/4-Pyridyltetrazoles display μ2-, μ3-, and μ5-coordination modes in them. Complex 1 is a 3D MOF constructed from a 2D (4,4) [Cu(4-ptz)]n grid pillared by an oxalate spacer. Complex 2 displays a 2D network containing a square planar Cu1 and elongated octahedral Cu2 centers. Complex 3 shows a 2D network containing μ5-ptz, μ3-ip, and μ3-OH. Complex 4 exhibits a 3D MOF assembled by a 2D [Co1.5(btca)0.5]n network pillared by a 3-ptz spacer. Complex 5 displays a 3D porous MOF with nanosized rectangular tunnels. Complex 6 features a 3D porous MOF built by 2D [Cd2(4-ptz)(btca)0.5]n network pillared by a 4-ptz spacer. Variable-temperature magnetic susceptibility and magneto-structural correlation studies indicate that five CuII/CoII complexes present remarkable magnetic coupling diversity from ferro-, to ferri-, to antiferromagnetic interactions. Complex 1 shows strong antiferromagnetic behavior originating from the oxalate-bridging CuII dimer (Jox = −94.7 cm-1) and the tetrazole-bridging CuII dimer (Jptz = −61.0 cm-1). Complex 2 presents a weak ferromagnetic interaction (J = 0.82 cm-1) originating from the magnetic orbital orthogonality between square planar CuII and octahedral CuII centers. Complex 3 displays ferrimagnetic coupling in the Co3(μ3-OH) triangle. Two btca CoII complexes show antiferromagnetic interactions originating from carboxyl-bridging trinuclear CoII clusters with the θ values of −17.08 K for 4 and −8.6 K for 5. The thermal behaviors of these nitrogen-rich tetrazole complexes are investigated. Anhydrous complexes 1-3 containing rigid polycarboxylates are thermally stable to 250-300 °C and then decompose explosively, whereas complexes 4-6 with flexible butanetetracarboxylate decompose smoothly. [ABSTRACT FROM AUTHOR]

Six coordination polymers based on 5-(3-pyridylmethoxy)isophthalic acid (H 2 L), namely [Zn 2 L 2 ] n ( 1 ), [Zn 2 L 2 (1,3-bix)] n ( 2 ), [CdL(1,3-bix)] n ·2 n H 2 O ( 3 ), [CdL(azpy) 0.5 (H 2 O)] n ( 4 ), [CdL(btx) 0.5 ] n ( 5 ), and [CdL(btmb)] n ·2 n H 2 O ( 6 ) (1,3-bix = 1,3-bis(imidazol-1-ylmethyl)benzene, azpy = 4,4′-azobispyridine, btx = 1,4-bis(1,2,4-triazol-1-ylmethyl)benzene, btmb = 4,4′-bis(1,2,4-triazol-1-ylmethyl)biphenyl), have been synthesized and characterized by elemental analyses, IR spectra, PXRD, thermogravimetry and X-ray structural analysis. Complex 1 is a 3D coordination polymer, simplified as a 4-nodal (4,4,5,5)-connected topology net with point symbol {4 3 .6 3 }{4 3 .6 2 .8}{4 4 .6 5 .8}{4 4 .6 4 .8 2 }. Complex 2 is a 3D coordination polymer, simplified as a crs - d topology net with point symbol {6;8 2 }{6 2 ;8 3 ;10}. Complex 3 is a 2D coordination polymer with a 2-nodal (3,5)-connected topology net. Complex 4 exhibits a 2D double-layered network with a 2-nodal (3,4)-connected topology net, assembled by two parallel [CdL] n layers pillared by azpy spacer. Complex 5 is a 3D coordination polymer, simplified as a 2-nodal (3,8)-connected topology net with point symbol {4 3 } 2 {4 6 .6 18 .8 4 }. Complex 6 shows a 2D double-layered network with a 2-nodal (3,5)-connected topology net, constructed from wave-like [CdL] n network pillared by btmb spacer. 5-(3-Pyridylmethoxy)isophthalate exhibits five types of coordination modes. Anhydrous or dehydrated substances of 1 – 6 were thermally stable to 300–400 °C. These Zn(II)/Cd(II) complexes emit blue luminescence originating from ligand-centered emission. [ABSTRACT FROM AUTHOR]

In this work, the mechanism for hydrogen generation of a recently reported Mo-oxo catalyst is investigated by theoretical method. A novel dimerization assembly mechanism has been elaborated. Structural details of the Mo-oxo complex which are essential to the catalytic activity are provided. The dimerization mechanism of hydrogen production is demonstrated to be more feasible than the monomer mechanism proposed in the previous work. Furthermore, proton-coupled electron transfer (PCET) reaction in the hydrogen bond network after dimerization assembly plays a very significant role on the hydrogen evolution from water by molybdenum-oxo catalyst. This study can be useful in understanding of many catalytic processes for hydrogen generation and designing new catalysis with high efficiency. [ABSTRACT FROM AUTHOR]

The western flower thrips, Frankliniella occidentalis , is an important invasive pest with a strong tolerance for extreme temperatures; however, the molecular mechanisms that regulate thermotolerance in this insect remain unclear. In this study, four heat shock protein genes were cloned from F. occidentalis and named Fohsp90 , Fohsc701 , Fohsc702 and Fohsp60 . These four Hsps exhibited typical characteristics of heat shock proteins. Subcellular localization signals and phylogenetic analysis indicated that FoHsp90 and FoHsc701 localize to the cytosol, whereas FoHsc702 and FoHsp60 were located in the endoplasmic reticulum and mitochondria, respectively. Analysis of genomic sequences revealed the presence of introns in the four genes (three, four, seven, and five introns for Fohsp90 , Fohsc701 , Fohsc702 and Fohsp60 , respectively). Both the number and position of introns in these four genes were quite different from analogous genes in other species. qRT-PCR indicated that the four Fohsps were detected in second-stage larvae, one-day-old pupae, and one-day-old adults, and mRNA expression levels were lowest in larvae and highest in pupae. Fohsc701 and Fohsc702 possessed similar expression patterns and were not induced by cold or heat stress. Expression of Fohsp60 was significantly elevated by heat, and Fohsp90 was rapidly up-regulated after exposure to both cold and heat stress. Exposure to −8 °C had no effect on expression of the four Fohsps ; however, expression of Fohsp90 and Fohsp60 was highest after a 2-h incubation at 39 °C. Furthermore, cold and heat hardening led to significant up-regulation of the four Fohsps compared to their respective controls. Collectively, our results indicate that the four FoHsps contribute to insect development and also function in rapid cold or heat hardening; furthermore, FoHsp90 and FoHsp60 contribute to thermotolerance in F. occidentalis . [ABSTRACT FROM AUTHOR]

Surgical treatment for spinal tuberculosis includes focal tuberculosis debridement, segmental stability reconstruction, neural decompression and kyphotic deformity correction. For the lesions mainly involved anterior and middle column of the spine, anterior operation of debridement and fusion with internal fixation has been becoming the most frequently used surgical technique for the spinal tuberculosis. However, high risk of structural damage might relate with anterior surgery, such as damage in lungs, heart, kidney, ureter and bowel, and the deformity correction is also limited. Due to the organs are in the front of spine, there are less complications in posterior approach. Spinal pedicle screw passes through the spinal three-column structure, which provides more powerful orthopedic forces compared with the vertebral body screw, and the kyphotic deformity correction effect is better in posterior approach. In this paper, we report a 68-year-old male patient with thoracic tuberculosis who underwent surgical treatment by debridement, interbody fusion and internal fixation via posterior approach only. The patient was placed in prone position under general anesthesia. Posterior midline incision was performed, and the posterior spinal construction was exposed. Then place pedicle screw, and fix one side rod temporarily. Make the side of more bone destruction and larger abscess as lesion debridement side. Resect the unilateral facet joint, and retain contralateral structure integrity. Protect the spinal cord, nerve root. Clear sequestrum, necrotic tissue, abscess of paravertebral and intervertebral space. Specially designed titanium mesh cages or bone blocks were implanted into interbody. Fix both side rods and compress both sides to make the mesh cages and bone blocks tight. Reconstruct posterior column structure with allogeneic bone and autologous bone. Using this technique, the procedures of debridement, spinal cord decompression, deformity correction, bone grafting, and internal fixation can be completed with only one incision and surgical position, and the deformity correction efficiency is higher than anterior surgery. [ABSTRACT FROM AUTHOR]

Depression, a severe psychiatric disorder, has been studied for decades, but the underlying mechanisms still remain largely unknown. Depression is closely associated with alterations in dendritic spine morphology and spine density. Therefore, understanding dendritic spines is vital for uncovering the mechanisms underlying depression. Several chronic stress models, including chronic restraint stress (CRS), chronic unpredictable mild stress (CUMS), and chronic social defeat stress (CSDS), have been used to recapitulate depression-like behaviors in rodents and study the underlying mechanisms. In comparison with CRS, CUMS overcomes the stress habituation and has been widely used to model depression-like behaviors. CSDS is one of the most frequently used models for depression, but it is limited to the study of male mice. Generally, chronic stress causes dendritic atrophy and spine loss in the neurons of the hippocampus and prefrontal cortex. Meanwhile, neurons of the amygdala and nucleus accumbens exhibit an increase in spine density. These alterations induced by chronic stress are often accompanied by depression-like behaviors. However, the underlying mechanisms are poorly understood. This review summarizes our current understanding of the chronic stress-induced remodeling of dendritic spines in the hippocampus, prefrontal cortex, orbitofrontal cortex, amygdala, and nucleus accumbens and also discusses the putative underlying mechanisms. [ABSTRACT FROM AUTHOR]

Diels–Alder reactions based on arynes generated directly from bis-1,3-diynes have been developed. These reactions displayed good functional group compatibility and gave moderate to high yields under mild conditions. Such synthetic methodology can be effectively used for the synthesis of complicated ring compounds. [ABSTRACT FROM AUTHOR]

An effective one-pot multicomponent synthesis of pyrazolo[3,4- d ]pyrimidinone derivatives through the tandem heterocyclization of hydrazine, methylenemalononitrile and aldehyde has been developed. This highly effective method includes nucleophilic addition, heterocyclization, substitution, intramolecular Pinner, Dimroth rearrangement and dehydroaromatization. [ABSTRACT FROM AUTHOR]

Multipartite entangled state plays a crucial role in quantum applications. We propose theoretical schemes to generate entanglements among several trapped atoms with the help of quantum dots in single-side optical microcavities. In the first scheme, a basic architecture will be built to produce arbitrary N-atom GHZ state by using only one auxiliary photon. Moreover, using a photon state with multiple modes, we can realize $$2^n$$ -atom W state. All these schemes are insensitive to the variation of the atom-photon coupling rates and are also right for remotely trapped atoms by using the photonic transmissions, local quantum operations, and classical channel. Simulations show that our schemes are faithful and available with present physical techniques. [ABSTRACT FROM AUTHOR]

First-principles calculations are performed to simulate the tetragonal multiferroic material PbVO under uniaxial pressure. A first-order tetragonal to cubic structural phase transition takes place under uniaxial pressure of 1.2 GPa, which is accompanied by abruptly changes of the structural parameters, lattice volume, and atomic displacements. Comparative electronic structure calculations are performed for PbVO with the generalised gradient approximation (GGA) and the B3LYP hybrid functional. The hybrid functional drastically improves the band gap of the ground state of PbVO. The GGA and the B3LYP hybrid functional predict contradictory electronic structures for the high pressure cubic phase of PbVO. The results of the B3LYP hybrid functional calculation disprove the metallisation of PbVO under uniaxial pressure. The insulating electronic structure reproduced with B3LYP is consistent with recent experimental observations of semiconducting behaviour for the high pressure cubic phase of PbVO. [ABSTRACT FROM AUTHOR]

This work describes syntheses and electrochemical, spectroscopic, and bonding properties in a new series of dinuclear ruthenium(II) complexes bridged by polyaromatic (biphenyl, fluorene, phenanthrene, and pyrene) alkynyl ligands. Longitudinal expansion of the p-conjugated polyaromatic core of the bridging ligands caused a reduced potential difference between the anodic steps and reinforced their bridge-localized nature, as evidenced by UV/vis/near-IR and IR spectroelectrochemical data combined with DFT and TDDFT calculations. Importantly, the intricate multiple IR (CC) absorption bands for the singly oxidized states imply a thermal population of a range of conformers (rotamers) with distinct electronic character. This behavior was demonstrated with more accurate DFT calculations of selected nontruncated 1e- oxidized complexes in three different conformations. The combined experimental and theoretical data reveal that thermally populated rotamers featuring various mutual orientations of the ligated metal termini and the bridging diethynyl polyaromatic moieties have a significant impact on the electronic absorption and (CC) wavenumbers of the singly oxidized systems. [ABSTRACT FROM AUTHOR]

Quantum computing may provide potential superiority to solve some difficult problems. We propose a scheme for scalable remote quantum computation based on an interface between the photon and the spin of an electron confined in a quantum dot embedded in a microcavity. By successively interacting auxiliary photon pulses with spins charged in optical cavities, a prototypical quantum controlled-controlled flip gate (Toffoli gate) is achieved on a remote three-spin system using only one Einstein-Podolsky-Rosen entanglement, and local operations and classical communication. Our proposed model is shown to be robust to practical noise and experimental imperfections in current cavity-quantum electrodynamics techniques. [ABSTRACT FROM AUTHOR]

To compare the ABZ and its metabolites concentration in cyst tissue of hepatic alveolar echinococcosis administered by different routes, forty male Wistar rats receiving albendazole nanoparticles from tail vein and portal vein were divided into two groups, the concentration of ABZ and its metabolites ABZSO, ABZSO 2, in the cyst tissue, were analyzed by HPLC at 2, 4, 8, 24, 36 h after administration. The parent drug and its metabolites were detected in plasm and the cyst tissue after portal cannulation and intravenous administration. The last results were the concentration of ABZ in the portal cannulation group was higher than in the intravenous group at every time point (p < 0.05). Compared to the intravenous group, the portal cannulation administration of ABZ led to a lower plasm concentration of ABZ. The concentration of ABZ and the active ABZSO were significantly higher in the portal cannulation group than that of the intravenous group. [ABSTRACT FROM AUTHOR]