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Using the panel data on 93 prefecture-level cities in China from 2005 to 2018, this paper takes the UGB implementation in pilot cities as a quasi-natural experiment and uses the difference in difference model to empirically test the impact and mechanism of urban growth boundary (UGB) on urban industrial air pollution. The results show that the UGB policy has a significant role in reducing urban industrial air pollution. This conclusion remains valid after a series of robustness tests. Furthermore, we found that UGB reduces industrial air pollution through governance effects rather than spillover effects, and the negative impact is dynamic and sustainable. Hence, UGB contributes to the sustainable development of land urbanization in terms of reducing industrial air pollution. This research provides empirical evidence for the sustainable development of land urbanization and green development in China. [ABSTRACT FROM AUTHOR]

Medical effects of hydrogen have been reported in many studies. Due to difficulties in measuring hydrogen concentration in vivo after intake and high explosive risks of hydrogen, studies about dose-response relationships and tissue concentrations of hydrogen are few. Here, for the first time, we monitored real-time hydrogen concentrations in different tissues in rats including brain, liver, spleen, kidney, thigh muscle, inguinal white adipose tissue, and gonadal white adipose tissue after inhaling different concentrations of hydrogen (4%, 42%, and 67%) using an electrochemical sensor. Hydrogen concentrations in the same tissue showed a dose-dependent response. The equilibrium concentration values were highest in the brain and lowest in the thigh muscle. The saturation and desaturation curves changed more slowly in the thigh muscle and white adipose tissues than in other tissues. These results provide fundamental information for the selection of hydrogen dose applications in basic research and clinical trials. The experiments were approved by the Laboratory Animal Ethics Committee of Shandong First Medical University & Shandong Academy of Medical Sciences (No. 2020-1028) on March 18, 2020. [ABSTRACT FROM AUTHOR]

A laccase mediator system (LMS), i.e. Lac/ABTS, was used for bamboo pulp delignification. Both laccase and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) were then immobilised on graphene oxide (GO) to obtain GO-immobilised LMS, i.e. Lac/ABTS/GO. Lac/ABTS was also comparatively studied. The delignification selectivity and pulp properties achieved were better with Lac/ABTS/GO than Lac/ABTS in the catalytic delignification of bamboo pulp. The scanning electron micrograph of Lac/ABTS/GO-treated pulp showed a positive change in morphology and integrity of the pulp. UV resonance Raman spectroscopy also confirmed the better catalytic selectivity of Lac/ABTS/GO. Further, gel permeation chromatography, 31phosphorus nuclear magnetic resonance spectra and Fouriertransform infrared spectra of residual lignin samples from the treated pulp indicated an increase in the degradation and oxidation of lignin by Lac/ABTS/GO. [ABSTRACT FROM AUTHOR]

Background: The Achilles tendon is the strongest tendon in the human body, although it is also prone to injury and rupture. Currently, the best treatment method for acute Achilles tendon rupture remains controversial. The aim of this study was to compare the efficacy of the Ma-Griffith method combined with a minimally invasive small incision (M-G/MISI) with the modified suture technique (MST).Methods: We conducted a retrospective review of the medical records of all patients who underwent treatment for acute Achilles tendon rupture between January 2012 and January 2020 at our hospital. Demographic characteristics, operative details, and postoperative complications were recorded, and data were statistically analyzed to compare the treatment efficacy of the two operative methods.Results: A total of 67 patients were enrolled in the study, 34 of whom underwent M-G/MISI treatment, and 33 of whom underwent MST treatment. The intraoperative blood loss in the M-G/MISI group (16.47 ± 13.23 ml) was significantly lower than that in the MST group (34.55 ± 13.01 ml), and the difference was statistically significant (P ˂0.001). The incision in the M-G/MISI group (3.79 ± 1.81 cm) was significantly shorter than that in the MST group (5.79 ± 1.00 cm), and the difference was statistically significant (P˂0.001). The Achilles tendon rupture score and the American Orthopedic Foot and Ankle Society (AOFAS) score were higher than those of the MST group at the sixth month after the operation (P˂0.001). Postoperatively, there was 1 case of traumatic Achilles tendon rupture in the M-G/MISI group and 1 case each of infection and deep vein thrombosis in the modified suture group.Conclusions: Compared with the MST group, the M-G/MISI group had better Achilles tendon and ankle function scores at 6 months postoperatively, and less bleeding and shorter incisions. M-G/MISI is less invasive than MST. [ABSTRACT FROM AUTHOR]

Crotonaldehyde (CRA)—one of the major environmental pollutants from tobacco smoke and industrial pollution—is associated with vascular injury (VI). We used proteomics to systematically characterize the presently unclear molecular mechanism of VI and to identify new related targets or signaling pathways after exposure to CRA. Cell survival assays were used to assess DNA damage, whereas oxidative stress was determined using colorimetric assays and by quantitative fluorescence study; additionally, cyclooxygenase-2, mitogen-activated protein kinase pathways, Wnt3a, β-catenin, phospho-ErbB2, and phospho-ErbB4 were assessed using ELISA. Proteins were quantitated via tandem mass tag-based liquid chromatography-mass spectrometry and bioinformatics analyses, and 34 differentially expressed proteins were confirmed using parallel reaction monitoring, which were defined as new indicators related to the mechanism underlying DNA damage; glutathione perturbation; mitogen-activated protein kinase; and the Wnt and ErbB signaling pathways in VI based on Gene Ontology, Kyoto Encyclopedia of Genes and Genomes, and protein–protein interaction network analyses. Parallel reaction monitoring confirmed significant (p < 0.05) upregulation (> 1.5-fold change) of 23 proteins and downregulation (< 0.667-fold change) of 11. The mechanisms of DNA interstrand crosslinks; glutathione perturbation; mitogen-activated protein kinase; cyclooxygenase-2; and the Wnt and ErbB signaling pathways may contribute to VI through their roles in DNA damage, oxidative stress, inflammation, vascular dysfunction, endothelial dysfunction, vascular remodeling, coagulation cascade, and the newly determined signaling pathways. Moreover, the Wnt and ErbB signaling pathways were identified as new disease pathways involved in VI. Taken together, the elucidated underlying mechanisms may help broaden existing understanding of the molecular mechanisms of VI induced by CRA. [ABSTRACT FROM AUTHOR]

This statement was endorsed by the American College of Radiology (ACR), American Podiatric Medical Association (APMA), Society of Interventional Radiology (SIR), Society for Vascular Medicine (SVM), Society for Vascular Surgery (SVS), Society for Clinical Vascular Surgery (SCVS), and Vascular & Endovascular Surgery Society (VESS) in September 2021. [ABSTRACT FROM AUTHOR]

In recent years, China has accelerated the reform of its oil and gas management system, especially in competitive transfer of mining rights. Evaluating the expected value (EV) of lease blocks is crucial for the bidding decision of oil companies. When bidding for a block with several individual prospects, the simple addition of each prospect EV usually leads to overly high and optimistic resource volume and value estimates. For the assessment of the EV of a multi-prospect block, two factors should be considered. Firstly, the geological setting of the prospects, including their relative spatial relationship, their chance of geological success, their resources and their geological dependency, etc. The second factor is the exploration strategy of oil companies, concerned with the dry hole tolerance, the committed wells and the drilling priorities for the prospects, etc. A probabilistic method to assess the EV of a multi-prospect block is proposed, which proves to be favorable for formulating a bidding strategy for oil companies. In addition, a case study on two specific blocks with several prospects is presented to illustrate the effect of the above mentioned factors on the EV. [ABSTRACT FROM AUTHOR]

Oilseed rape is an ideal model crop of great significance for research on agricultural-tourism integration and multi-functional development of agriculture. This paper explores the application of technologies for agricultural tourism based on rape flowers in rural revitalization of China. It includes perspectives of technologies for colorful rape flowers, flowering time regulation, multi-season blooming and farm landscape, aiming to further utilize the industrial potential of the multiple functions of agricultural crops, and promote the development of agriculture and rural economy to serve the strategic need of rural revitalization in China. [ABSTRACT FROM AUTHOR]

Diabetic ulcers, a type of chronic and refractory wound, are the most common diabetic complication and their incidence is increasing. However, the specific mechanisms underlying the formation of diabetic ulcers have not been clarified and the current therapeutic methods are unsatisfactory. In this study, we found that asiaticoside facilitated the recovery of skin wounds in diabetic rats. Intensive studies demonstrated that asiaticoside promoted fibroblast proliferation and migration in a high-glycemic environment. Mechanistically, asiaticoside upregulated Wnt1 at the protein and immunohistochemistry levels and activated the Wnt/beta-catenin signaling cascade, thereby promoting fibroblast functions. Thus, asiaticoside promotes skin cell activities relevant to diabetic ulcers healing and thus may have therapeutic value. [ABSTRACT FROM AUTHOR]

Genetic recombination produces new allelic combinations, thereby introducing variation for domestication. Allopolyploidization has increased the evolutionary potential of hexaploid common wheat by conferring the advantages of heterosis and gene redundancy, but whether a relationship exists between allopolyploidization and genetic recombination is currently unknown. To study the impact of allopolyploidization on genetic recombination in the ancestral D genome of wheat, we generated new synthetic hexaploid wheats by crossing tetraploid Triticum turgidum with multiple diploid Aegilops tauschii accessions, with subsequent chromosome doubling, to simulate the evolutionary hexaploidization process. Using the DArT-Seq approach, we determined the genotypes of two new synthetic hexaploid wheats with their parents, F2 plants in a diploid population (2x, D1D1 - D2D2) and its new synthetic hexaploid wheatderived population (6x, AABBD1D1 - AABBD2D2). About 11% of detected SNP loci spanning the D genome of Ae. tauschii were eliminated after allohexaploidization, and the degree of segregation distortion was increased in their hexaploid offspring from the F2 generation. Based on codominant genotypes, the mean genetic interval length and recombination frequency between pairs of adjacent and linked SNPs on D genome of the hexaploid F2 population were 2.3 fold greater than those in the diploid F2 population, and the recombination frequency of Ae. tauschii was increased by their hexaploidization with T. turgidum. In conclusion, allopolyploidization increases genetic recombination of the ancestral diploid D genome of wheat, and DNA elimination and increased segregation distortion also occur after allopolyploidization. Increased genetic recombination could have produced more new allelic combinations subject to natural or artificial selection, helping wheat to spread rapidly to become a major global crop and thereby accelerating the evolution of wheat via hexaploidization. [ABSTRACT FROM AUTHOR]

Multiple mesophases, including the smectic A phase (Sm A), chiral nematic phase (N*), and blue phase (BP I), were seen in a series of non-symmetric bent mesogenic dimers containing a cholesteryl benzoate group. FTIR, 1H-NMR, DSC, POM, UV, and XRD were used to analyze the chemical structure and liquid crystal characteristics of the dimers. The phase transition occurred when the azobenzene structure was treated with UV light, changing the structure of the molecules. There is evidence that when the length of the terminal alkoxy chain is longer than the flexible spacer, it exhibits a smectic A phase as well as a chiral nematic phase; however, when the length of the flexible spacer is shorter than the length of the terminal alkoxy chain, it only exhibits a chiral nematic phase. [ABSTRACT FROM AUTHOR]

Two planar-like molecules, 1 and 2, were designed and characterized via the introduction of BNB or NBN bonds into the planar phenalenyl. Localizedmolecular orbital (LMO) analysis shows three 4c/2e bonds in the "hamburger" hetero-dimer (1-2) and four r-bonds in the "waffle" homo-dimers (12 and 22), both of which have greater inter-layer interaction. [ABSTRACT FROM AUTHOR]

Two new wood-inhabiting fungi Hermanssonia fimbriata sp. nov. and Phlebia austroasiana sp. nov. in the Meruliaceae family are described and illustrated from southwestern China based on molecular and morphological evidence. The characteristics of H. fimbriata include annual, resupinate basidiomata, the absence of cystidia and cystidioles, oblong ellipsoid basidiospores of 5–6 × 2.4–3 μm, and growth on rotten gymnosperm wood in the east Himalayas. Its basidiomata change drastically upon drying, from being a light-coloured, juicy, papillose-to-wrinkled hymenophore, to a dark-coloured, corky-to-gelatinous, and more or less smooth hymenophore. The characteristics of Ph. austroasiana include annual, resupinate basidiomata, a hydnoid hymenophore, 2–3 spines per mm, the presence of tubular cystidia of 20–25 × 3–3.5 µm, oblong ellipsoid basidiospores of 4.4–5.2 × 2.1–3 μm, and growth on angiosperm wood in tropical forests in the southern Yunnan Province. The phylogenetic analyses based on the combined 2-locus dataset (ITS1-5.8S-ITS2 (ITS) + nuclear large subunit RNA (nLSU)) confirm the placement of two new species, respectively, in Hermanssonia and Phlebia s. lato. Phylogenetically, the closely-related species to these two new species are discussed. [ABSTRACT FROM AUTHOR]

Elbow fracture-dislocation is a complex injury which can lead to significant bony and soft tissue damage. Surgical intervention is guided towards restoring joint stability, allowing early mobilization and preventing long-term joint stiffness. The most common types are posterolateral, posteromedial, Monteggia type (and variants), and anterior trans-olecranon fracture-dislocations. Posterolateral fracture-dislocation is characterized by a radial head fracture (± anterolateral coronoid fracture) and typically capsuloligamentous disruption (lateral collateral ligaments injury is the most common). A posterolateral fracture-dislocation with radial head and coronoid anterolateral facet fractures is termed a terrible triad injury. In posteromedial fracture-dislocation, there is a fracture of the anteromedial facet of the coronoid, typically with proximal avulsion of the lateral collateral ligaments (± injury to the posterior bundle of the ulnar collateral ligament). Monteggia fracture-dislocation injuries demonstrate proximal ulnar fracture (with possible involvement of the olecranon and the coronoid) and radial head dislocation. These can be divided into apex anterior or apex posterior variants. The latter are commonly associated with radial head fractures and lateral ligamentous injury, and have a worse prognosis. In trans-olecranon fracture-dislocation, there is significant disruption of the greater sigmoid notch and the olecranon, with various involvement of the coronoid and the proximal ulna. The article describes the radiological findings and outlines the management principles in complex elbow fracture-dislocation injuries. [ABSTRACT FROM AUTHOR]

A laccase mediator system (LMS), i.e. Lac/ABTS, was used for bamboo pulp delignification. Both laccase and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) were then immobilised on graphene oxide (GO) to obtain GO-immobilised LMS, i.e. Lac/ABTS/GO. Lac/ABTS was also comparatively studied. The delignification selectivity and pulp properties achieved were better with Lac/ABTS/GO than Lac/ABTS in the catalytic delignification of bamboo pulp. The scanning electron micrograph of Lac/ABTS/GO-treated pulp showed a positive change in morphology and integrity of the pulp. UV resonance Raman spectroscopy also confirmed the better catalytic selectivity of Lac/ABTS/GO. Further, gel permeation chromatography, 31phosphorus nuclear magnetic resonance spectra and Fouriertransform infrared spectra of residual lignin samples from the treated pulp indicated an increase in the degradation and oxidation of lignin by Lac/ABTS/GO. [ABSTRACT FROM AUTHOR]

The transonic axial flow compressor Rotor 37 is subjected to the combined action of thermal load, centrifugal load, and aerodynamic load in real work. The difference in load will cause the blade deformation and the size and distribution of stress to change. And it will cause the vibration frequency of the blade to change compared with the static state at room temperature. This paper studies the compressor blades based on the fluid-thermal-structure coupling method, and comprehensively considers the combined effects of thermal load, centrifugal load and aerodynamic load on the compressor blades. The results of the study show: that when the thermal load acts on the blade alone, it will have less impact on the blade deformation and greater impact on the stress, but when coupled with other loads, it will have a greater impact on the blade deformation and stress. In the case of fluid-thermal-structure coupling, the deformation of the compressor blade will first increase and then decrease with the increase of mass flow, and the change of stress will not decrease with the increase of mass flow. Rotation speed will affect the change trend of blade stress with mass flow. Compared with the static state at room temperature, the natural frequency of the blade under fluid-thermal-structure coupling has undergone a huge change. The first-order vibration frequency has increased by 25.77 %. It can be seen from the Campbell diagram that the compressor blade has a resonance at about 63 % and 98 % Point, in this case, the blade is prone to resonance, and more attention should be paid. [ABSTRACT FROM AUTHOR]

Background: Anti-N-methyl-D-aspartate receptor (NMDAR) encephalitis is the most frequent autoimmune paraneoplastic encephalitis, and is primarily associated with ovarian teratomas. Here, we report the first case of a patient diagnosed with chronic myelogenous leukemia (CML) during the recovery phase of anti-NMDAR encephalitis.Case Presentation: The patient was admitted with fever, headache, and seizures. Brain MRI revealed a cerebrospinal fluid (CSF)-containing arachnoid cyst in the left temporal lobe with no other abnormal signals. EEG showed diffuse background slowing in the delta-theta range. The patient tested positive for anti-NMDAR antibodies in both the serum and CSF. One year after the onset of encephalitis, the patient was referred to the Department of Hematology for extreme leukocytosis. Karyotype analysis showed the presence of Philadelphia chromosome t(9;22)(q34;q11). Quantitative reverse transcriptase PCR analysis further identified BCR/ABL1 fusion transcripts; thus, CML was diagnosed.Conclusions: To the best of our knowledge, this is the first case of anti-NMDAR encephalitis associated with CML. This report should alert clinicians to consider CML as a malignancy that is possibly associated with limbic encephalitis. [ABSTRACT FROM AUTHOR]

The etiologies of chronic obstructive pulmonary disease (COPD) remain unclear. Cadmium (Cd) causes both pulmonary fibrosis and emphysema; however, the predictors for Cd exposure and the mechanisms by which Cd causes COPD remain unknown. We demonstrated that Cd burden was increased in lung tissue from subjects with COPD and this was associated with cigarette smoking. Fibrinogen levels increased markedly in lung tissue of patients with smoked COPD compared with never-smokers and control subjects. Fibrinogen concentration also correlated positively with lung Cd load, but inversely with the predicted % of FEV1 and FEV1/FVC. Cd enhanced the secretion of fibrinogen in a cdc2-dependent manner, whereas fibrinogen further mediated Cd-induced peptidylarginine deiminase 2 (PAD2)-dependent macrophage activation. Using lung fibroblasts from CdCl2-treated Toll-like receptor 4 (TLR4) wild-type and mutant mice, we demonstrated that fibrinogen enhanced Cd-induced TLR4-dependent collagen synthesis and cytokine/chemokine production. We further showed that fibrinogen complexed with connective tissue growth factor (CTGF), which in turn promoted the synthesis of plasminogen activator inhibitor-2 (PAI-2) and fibrinogen and inhibited fibrinolysis in Cd-treated mice. The amounts of fibrinogen were increased in the bronchoalveolar lavage fluid (BALF) of Cdexposed mice. Positive correlations were observed between fibrinogen with hydroxyproline. Our data suggest that fibrinogen is involved in Cd-induced macrophage activation and increases in fibrinogen in patients with COPD may be used as a marker of Cd exposure and predict disease progression. [ABSTRACT FROM AUTHOR]

Background: Moschus is a rare and precious natural medicine. Due to the properties of resources scarcity and expensive price of natural musk, artificial musk has been developed as substitute materials in some prescriptions. Rapid and accurate identification of natural or artificial musk in complex traditional Chinese medicine (TCM) preparations is also a challenge. Method: A strategy from non-targeted to targeted gas chromatography-mass spectrometry (GC–MS) metabolomics was developed for discrimination of natural and artificial musk. Firstly, GC–MS-based non-targeted analysis combined with chemometrics was used to find the potential chemical markers to distinguish natural musk and artificial musk. Subsequently, targeted metabolomics was used to analyze musk in preparations with multiple reaction monitoring (MRM) mode by use gas chromatography coupled with triple quadrupole mass spectrometry (GC-QQQ MS). Results: Two chemical markers named prasterone and androsterone have been selected and could be detected in all Compound Pien Tze Huang preparations (CPZHs) containing artificial musk, while the CPZHs containing natural musk did not detect two markers with S/N (signal to noise ratio) less than 3. Conclusion: Our work provides an applicable approach to select the practical chemical markers for the assessment of musk in preparations to realize the traceability of musk in TCM and improve the quality control of musk-containing preparations. [ABSTRACT FROM AUTHOR]

The typical combustion mode of underground coal fires (UCFs) is smoldering during which the reaction zone is not exposed to a constant oxygen concentration. Understanding the macro-kinetics of coal-oxygen reactions under varying oxygen concentrations, especially the extremely oxygen-depleted condition, is of both theoretical importance and practical relevance to the control and extinguishment of UCFs. Considering the actual conditions of UCFs, thermal analysis tests under four oxygen concentrations (from 21% to 3%) and three heating rates (1,2 and 5 °C/min) were carried out. Thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) results were obtained for a bituminous coal sample from Inner Mongolia, China. With the global reaction assumption, the macro-kinetics parameters (the apparent activation energy, the pre-exponential factor and the kinetics model function) were determined. On the profiles of the apparent activation energy (Ea), three peak values were observed, physically interpreted as the depiction of volatiles, the formation of plastic mass and the depiction of char, respectively. This interpretation was verified by characteristic temperatures extracted from the experimental data. With the decrease of the oxygen concentration from 21% to 9%, two peak values diminish gradually. The case with 3% oxygen concentration gives a nearly monotonically declining Ea, indicating that under that particular condition, oxygen diffusion stands as the only limiting factor across all stages of coal-oxygen reactions. The best-fit kinetics model functions suggest that the char oxidation stage fal[s into the kinetics-controlled regime when the oxygen concentration is as low as 9%. For the volatiles burning stage, the universal ignition index (Fz) is found to be effectively related to the reaction regime for a variety of coal ranks. The quantitative results obtained can be integrated into any CFD multi-physics models as a sub-model for chemical kinetics. [ABSTRACT FROM AUTHOR]

Imidazole and tetrazole derivatives are widely used as clinical drugs since they possess a variety of pharmaceutical function. Zinc and iron are essential trace elements of the human body, with less toxicity and good biocompatibility. In this paper, two new essential metal mononuclear complexes [M(H2tmidc)2(H2O)2]·2H2O (M = Zn (1), Fe (2)) were synthesized through the reaction of 2-((1H-tetrazol-1-yl)methylene)-1H-imidazole-4,5-dicarboxylic acid (H3tmidc) and ZnSO4·7H2O or FeSO4·7H2O. The crystal structures were determined by means of the X-ray single crystal diffraction technique. Results from fluorescence investigations show that both complexes could interact with BSA as well as HSA through the static quenching mechanism. van der Waals forces and hydrogen bonds play important roles in the interaction of complexes and BSA/HSA since both ΔH and ΔS values are negative. The results of molecular docking are consistent with those in experimental studies. Furthermore, the anticancer activity of H3tmidc and both complexes against Eca-109 were preliminarily evaluated and the results show that both complexes have better anticancer activity than the corresponding ligand H3tmidc. [ABSTRACT FROM AUTHOR]

The article reports the deletion of AUTS2, a high-susceptibility gene of ASDs, caused postnatal dentate gyrus (DG) hypoplasia, which was closely relevant to social recognition deficit. It discusses that the supramammillary nucleus (SuM)–DG-CA3 neural circuit was found to be involved in social recognition and affected in Auts2-deleted mice due to DG hypoplasia; and mentions that it demonstrated the vital role of Auts2 in postnatal DG development.

To improve the performance of block triangular (BT) preconditioner, we develop a two-parameter BT (TPBT) preconditioner for a double saddle point problem arising from liquid crystal directors modeling. Theoretical analysis shows that all the eigenvalues of the TPBT preconditioned coefficient matrix are real and located in an interval (0, 2) no matter which value the spectral radius of matrix D− 1CA− 1CT is chosen. Moreover, an upper bound of the degree of the minimal polynomial of the TPBT preconditioned coefficient matrix is also obtained. Inasmuch as the efficiency of the TPBT preconditioner depends on the values of its parameters, we further derive a class of fast and effective formulas to compute the quasi-optimal values of the parameters involved in the TPBT preconditioner. Finally, numerical results are reported to illustrate the feasibility and the efficiency of the TPBT preconditioner. [ABSTRACT FROM AUTHOR]

The experiment was to investigate the feeding value of Scutellaria baicalensis straw silage supplemented with different additives. The experiment was divided into control group and experimental group. Control group was straw of Scutellaria baicalensis. In group 1, group 2, group 3, group 4 and group 5, Scutellaria baicalensis straw was added with fermented live dried bacteria, straw silage agent, mixed organic acid, cellulase and silage specific compound enzyme, respectively. Coated silage was carried out for 45 d. The results showed that the sensory evaluation of Scutellaria baicalensis straw in experimental groups was good, the comprehensive score of the control group was the lowest. After fermentation between groups of active ingredients of radix Scutellariae sample has not been detected baicalin, the content of baicalin of unfermented radix Scutellariae was 0.046%. According to the comprehensive quality evaluation of organic acid content, experimental groups were superior, and the silage effect of experimental group five was the best. The quality grade of control group, experimental group 3, group 4 and group 5 was grade IV, the original SAMPLE RFV value of Scutellaria baicalensis was the highest, and the others were grade V. The experiment indicates that adding additives to Scutellaria baicalensis straw silage can improve the quality of silage, but can not improve the relative feeding value. Scutellaria baicalensisstraw silage can be used as a new feed resource, but its health function may be lost. [ABSTRACT FROM AUTHOR]

Combining multiple tests has many real world applications. However, most existing methods fail to directly take into account the underlying dependency among the tests. In this paper, we propose a novel procedure to combine dependent tests based on the notion of data depth. The proposed method can automatically incorporate the underlying dependency among the tests, and is nonparametric and completely data-driven. To demonstrate its application, we apply the proposed combining method to develop a new two-sample test for data of arbitrary types when the data can be metrizable and their information can be characterised by interpoint distances. Our simulation studies and real data analysis show that the proposed test based on the new combining method performs well across a broad range of settings and compares favourably with existing tests. [ABSTRACT FROM AUTHOR]

Fusion genes represent a class of attractive therapeutic targets. Thousands of fusion genes have been identified in patients with cancer, but the functional consequences and therapeutic implications of most of these remain largely unknown. Here, we develop a functional genomic approach that consists of efficient fusion reconstruction and sensitive cell viability and drug response assays. Applying this approach, we characterize ~100 fusion genes detected in patient samples of The Cancer Genome Atlas, revealing a notable fraction of low-frequency fusions with activating effects on tumor growth. Focusing on those in the RTK-RAS pathway, we identify a number of activating fusions that can markedly affect sensitivity to relevant drugs. Last, we propose an integrated, level-of-evidence classification system to prioritize gene fusions systematically. Our study reiterates the urgent clinical need to incorporate similar functional genomic approaches to characterize gene fusions, thereby maximizing the utility of gene fusions for precision oncology. [ABSTRACT FROM AUTHOR]

This study aims to investigate the effect of Tangzhouling on the morphological changes of Nissl bodies in the dorsal root ganglion of DM Rats. In this study, 69 rats were randomly divided into a control group (n = 10) and a model group (n = 59). The rats in the model group were randomly divided into a diabetic group (n = 11), a vitamin C group (n = 12), a low dose Tangzhouling group (n = 12), a medium dose Tangzhouling group (n = 12) and a high dose Tangzhouling group (n = 12). The dose of Tangzhouling in the low dose group was 5 times that of the adult dose, being 0.44g/kg/d. The dose of Tangzhouling in the medium dose group was 10 times that of the adult dose, being 0.88g/kg/d. The dose of Tangzhouling in the high dose group was 20 times that of the adult dose, being 1.75g/kg/d. All doses above are crude drug dosages. Rats in the vitamin C group were given 10 times the dose of an adult, being, 0.05 g/kg/d. The diabetic group and the control group were given the same amount of distilled water. Drug delivery time is 16 weeks. The dorsal root ganglion was placed in a freezing tube at the end of the experiment. The morphological changes of Nissl bodies in the dorsal root ganglion were detected by HE and Nissl staining. The study results showed that vitamin C had no significant effect on the quantity, size and nucleolus. Tangzhouling can improvee the morphology, quantity and nucleolus of Nissl bodies to a certain extent, and the high dose is better than the lower dose. Tangzhouling capsules can improve the nerve function of DM rats through Nissl bodies. [ABSTRACT FROM AUTHOR]

Subsidies are used to further control the propagation of epidemic security risks as they offer users incentives to practice security investment behaviors. However, previously proposed subsidy policies have typically been studied without insurance, and it is still challenging to build effective subsidy strategies when users can transfer some of the infection loss to the insurer by purchasing insurance, because these external incentives may alter users' decisions to purchase insurance. To this end, we designed three subsidy policies in a scenario where purchasing insurance is one of the available strategies to users: under S P I n s and S P I n s p , the subsidies are used as the insurance funds and the risk precaution aspect of the insurance funds, respectively, and under S P I n s d , a fraction of the subsidies are used to support some free-riding users with high node importance in their purchase of insurance, and the remaining subsidies are used as the precaution aspect of the insurance funds. The subsidy policies are studied with a formulated security investment game model on scale-free networks from the perspectives of the public and insurer. The results show that S P I n s d can always work effectively and outperforms others in limiting the extent of an epidemic outbreak with similar or lower social costs, and without a reduction in profit for the insurer. More importantly, an interesting phenomenon emerges in the S P I n s p scenario: under specific insurance parameters, the increase in subsidy funding has a negative impact on preventing the risk spread, leading to larger final epidemic sizes. In addition, the effectiveness of S P I n s d on scale-free networks with larger average degree or network size and random networks are also studied. We anticipate this work can provide useful insights for policy makers with respect to design and implementation of optimal subsidy policies related to the control of epidemic security risks under an insurance scenario. • A modified security investment game model that integrates the subsidy policy in the insurance scenario is formulated. • Three novel subsidy policies against the PDPI (precaution and dynamic post-indemnity) insurance are proposed. • The effectiveness of proposed subsidy policies are studied from perspectives of the public and insurer. • A larger amount of subsidies degrades the performance of subsidy policies against risk precaution funds in some scenarios. • The dynamic allocation based subsidy policy can always work effectively while not reducing the profit of the insurer. [ABSTRACT FROM AUTHOR]

The phase transition of iron under shock compression has attracted much attention in recent decades because of its importance in fields such as condensed matter physics, geophysics, and metallurgy. At room temperature, the transition of iron from the α-phase (bcc) to the ε-phase (hpc) occurs at a stress of 13 GPa. At high temperature, a triple point followed by transformation to the γ-phase (fcc) is expected. However, the details of the high-temperature phase transitions of iron are still under debate. Here, we investigate the phase-transition behavior of polycrystalline iron under compression from room temperature to 820 K. The results show that the shock-induced phase transition is determined unequivocally from the measured three-wave-structure profiles, which clearly consist of an elastic wave, a plastic wave, and a phase-transition wave. The phase transition is temperature-dependent, with an average rate Δσtr/ΔT of -6.91 MPa/K below 700 K and -34.7 MPa/K at higher temperatures. The shock α-ε and α-γ phase boundaries intersect at 10.6 ± 0.53 GPa and 763 K, which agrees with the α-ε-γ triple point from early shock wave experiments and recent laser-heated diamond-anvil cell resistivity and in situ X-ray diffraction data but disagrees with the shock pressure-temperature phase diagram reported in 2009 by Zaretsky. [ABSTRACT FROM AUTHOR]

The phase transition of iron under shock compression has attracted much attention in recent decades because of its importance in fields such as condensed matter physics, geophysics, and metallurgy. At room temperature, the transition of iron from the α-phase (bcc) to the ε-phase (hpc) occurs at a stress of 13 GPa. At high temperature, a triple point followed by transformation to the γ-phase (fcc) is expected. However, the details of the high-temperature phase transitions of iron are still under debate. Here, we investigate the phase-transition behavior of polycrystalline iron under compression from room temperature to 820 K. The results show that the shock-induced phase transition is determined unequivocally from the measured three-wave-structure profiles, which clearly consist of an elastic wave, a plastic wave, and a phase-transition wave. The phase transition is temperature-dependent, with an average rate Δσtr/ΔT of −6.91 MPa/K below 700 K and −34.7 MPa/K at higher temperatures. The shock α-ε and α-γ phase boundaries intersect at 10.6 ± 0.53 GPa and 763 K, which agrees with the α-ε-γ triple point from early shock wave experiments and recent laser-heated diamond-anvil cell resistivity and in situ X-ray diffraction data but disagrees with the shock pressure–temperature phase diagram reported in 2009 by Zaretsky [J. Appl. Phys. 106, 023510 (2009)]. [ABSTRACT FROM AUTHOR]

The effects of general anesthetic agents (GAAs) on microglia and their potential neurotoxicity have attracted the attention of neuroscientists. Microglia play important roles in the inflammatory process and in neuromodulation of the central nervous system. Microglia-mediated neuroinflammation is a key mechanism of neurocognitive dysfunction during the perioperative period. Microglial activation by GAAs induces antiinflammatory and pro-inflammatory effects in microglia, suggesting that GAAs play a dual role in the mechanism of postoperative cognitive dysfunction. Understanding of the mechanisms by which GAAs regulate microglia may help to reduce the incidence of postoperative adverse effects. Here, we review the actions of GAAs on microglia and the consequent changes in microglial function. We summarize clinical and animal studies associating microglia with general anesthesia and describe how GAAs interact with neurons via microglia to further explore the mechanisms of action of GAAs in the nervous system. [ABSTRACT FROM AUTHOR]

Metabolites are important indicators of cancer and mutations in genes involved in amino acid metabolism may influence tumorigenesis. Immunotherapy is an effective cancer treatment option; however, its relationship with amino acid metabolism has not been reported. In this study, RNA-seq data for 371 liver cancer patients were acquired from TCGA and used as the training set. Data for 231 liver cancer patients were obtained from ICGC and used as the validation set to establish a gene signature for predicting liver cancer overall survival outcomes and immunotherapeutic responses. Four reliable groups based on 132 amino acid metabolism-related DEGs were obtained by consistent clustering of 371 HCC patients and a four-gene signature for prediction of liver cancer survival outcomes was developed. Our data show that in different clinical groups, the overall survival outcomes in the high-risk group were markedly low relative to the low-risk group. Univariate and multivariate analyses revealed that the characteristics of the 4-gene signature were independent prognostic factors for liver cancer. The ROC curve revealed that the risk characteristic is an efficient predictor for 1-, 2-, and 3-year HCC survival outcomes. The GSVA and KEGG pathway analyses revealed that high-risk score tumors were associated with all aspects of the degree of malignancy in liver cancer. There were more mutant genes and greater immune infiltrations in the high-risk groups. Assessment of the three immunotherapeutic cohorts established that low-risk score patients significantly benefited from immunotherapy. Then, we established a prognostic nomogram based on the TCGA cohort. In conclusion, the 4-gene signature is a reliable diagnostic marker and predictor for immunotherapeutic efficacy. [ABSTRACT FROM AUTHOR]

When the airlift bioreactor is applied to the field of industrial fermentation, there is a common problem of low mixing and flow efficiency due to its simple structure. In order to expand the application of airlift bioreactor in the field of industrial fermentation, a new type of airlift bioreactor with three-dimensional bumps in the draft tube has been designed to enhance the mixing and flow of gas-liquid two-phase in the reactor. In order to determine the specific influence of the three-dimensional bumps on the internal flow field of the reactor, and to provide technical reference for the improvement of the structure of the airlift bioreactor, in this paper, the CFD simulation of this type of bioreactor is carried out. Based on the Euler multiphase flow, the Realizable k-ε model was used to analyze the flow field of the reactor with average gas-liquid flow linear velocity and temperature as parameters. The results show that under certain conditions, the three-dimensional bumps inside the draft tube can effectively accelerate the gas-liquid two-phase flow and better promotes the mixing of pig manure fermentation broth and air. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) nuclear magnetic resonance (NMR) inversion operates with massive echo train data and is an ill-posed problem. It is very important to select a suitable inversion method for the 2D NMR data processing. In this study, we propose a fast, robust, and effective method for 2D NMR inversion that improves the computational efficiency of the inversion process by avoiding estimation of some unneeded regularization parameters. Firstly, a method that combines window averaging (WA) and singular value decomposition (SVD) is used to compress the echo train data and obtain the singular values of the kernel matrix. Subsequently, an optimum regularization parameter in a fast manner using the signal-to-noise ratio (SNR) of the echo train data and the maximum singular value of the kernel matrix are determined. Finally, we use the Butler-Reeds-Dawson (BRD) method and the selected optimum regularization parameter to invert the compressed data to achieve a fast 2D NMR inversion. The numerical simulation results indicate that the proposed method not only achieves satisfactory 2D NMR spectra rapidly from the echo train data of different SNRs but also is insensitive to the number of the final compressed data points. [ABSTRACT FROM AUTHOR]

Precise control and delicate manipulation of pore morphology are challenges for supercritical CO2 (scCO2) foaming of polymer foams to boost their performances and extend their applications. Herein, a simple two‐step scCO2 foaming and fast chilling method is proposed to fabricate thermoplastic polyurethane (TPU) foams with unique wrinkly structures inside the pores by introducing a fast cooling procedure in an ice water bath right after the foaming process. The combined effects of the increase of TPU surface tension and the decrease of CO2 pressure inside the pores induce intense intermolecular stress on the pore walls, which trigger the formation of micro‐sized wrinkles on the pore walls. The wavelength of the wrinkly structure can be reduced from 2.8 to 1.1 µm by raising the foaming temperature, which is associated with the wrinkled structure changing from hexagon to labyrinth. Compared with conventional foams, wrinkled foams possess superior compressive modulus, strength, and energy absorption performance, and wrinkled foams with wrinkles display better energy absorption. This study provides a facile approach to produce wrinkled foams with controllable morphology and gives insights into the remarkable compressive performance of the wrinkled foams, which make them promising materials for energy absorption applications. [ABSTRACT FROM AUTHOR]

Objectives: Osteoarthritis (OA) is a chronic joint disease characterized by osteoproliferation and the degeneration and destruction of articular cartilage. Platelet-rich plasma (PRP) is rich in various growth factors that have been reported to promote bone defect repair. This study examined the specific role and mechanism of PRP in OA. Methods: OA model cells were created by treating articular chondrocytes with IL-1β. After treatment of the model cells with PRP or/and a T-box transcription factor 3 (TBX3)-overexpression plasmid, TBX3 expression was monitored via RTqPCR, western blotting, and immunofluorescence assays. IL-1β, IL-33, and Caspase-3 levels were detected with ELISA kits. Levels of NLRP3, Caspase-1, MMP9, MMP13, and COL2A1 expression were evaluated by western blotting, and cell proliferation was assessed by the CCK-8 assay. Results: Our results showed that TBX3 expression was upregulated in IL-1β-induced articular chondrocytes. IL-1β stimulation induced inflammation and the production of matrix metalloproteinases, activated Caspase-3 and the NLRP3/Caspase-1 pathway, inhibited the proliferation of articular chondrocytes; however, all those affects mediated by IL-1β could be markedly reversed by PRP. We also found that PRP alleviated IL-1β-induced inflammation, apoptosis, and extracellular matrix degradation in articular chondrocytes by inhibiting TBX3. Our findings suggest that PRP alleviates OA progression in vitro by downregulating TBX3. Conclusion: PRP suppressedOA progression in vitro by inhibiting TBX3, which may be its mechanism of action in treating OA. [ABSTRACT FROM AUTHOR]

A laccase mediator system (LMS), i.e. Lac/ABTS, was used for bamboo pulp delignification. Both laccase and 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) were then immobilised on graphene oxide (GO) to obtain GO-immobilised LMS, i.e. Lac/ABTS/GO. Lac/ABTS was also comparatively studied. The delignification selectivity and pulp properties achieved were better with Lac/ABTS/GO than Lac/ABTS in the catalytic delignification of bamboo pulp. The scanning electron micrograph of Lac/ABTS/GO-treated pulp showed a positive change in morphology and integrity of the pulp. UV resonance Raman spectroscopy also confirmed the better catalytic selectivity of Lac/ABTS/GO. Further, gel permeation chromatography, 31phosphorus nuclear magnetic resonance spectra and Fouriertransform infrared spectra of residual lignin samples from the treated pulp indicated an increase in the degradation and oxidation of lignin by Lac/ABTS/GO. [ABSTRACT FROM AUTHOR]

In China, noise pollution from substations in urban areas is becoming more and more serious. An annoyance evaluation of the noise emitted by urban substations is presented. First, the subjective evaluation is conducted on the noise samples from urban substations via the semantic differential method. Subsequently, according to the typical characteristics of urban substation noise, 14 acoustical metrics are used to describe the noise samples for objective evaluation. Then the correlation analysis and regression analysis between the objective and subjective evaluation results are carried out. Finally, a regression model for urban substation noise evaluation is established. Practical application shows that the regression model can correctly predict the subjective annoyance of urban substation noise. [ABSTRACT FROM AUTHOR]

Spectral decomposition has been widely used in the detection and identification of underground anomalous features (such as faults, river channels, and karst caves). However, the conventional spectral decomposition method is restrained by the window function, and hence, it mostly has low time-frequency focusing and resolution, thereby hampering the fine interpretation of seismic targets. To solve this problem, we investigated the sparse inverse spectral decomposition constrained by the lp norm (0 < p ≤ 1). Using a numerical model, we demonstrated the higher time-frequency resolution of this method and its capability for improving the seismic interpretation for thin layers. Moreover, given the actual underground geology that can be often complex, we further propose a p-norm constrained inverse spectral attribute interpretation method based on multiresolution time-frequency feature fusion. By comprehensively analyzing the time-frequency spectrum results constrained by the different p-norms, we can obtain more refined interpretation results than those obtained by the traditional strategy, which incorporates a single norm constraint. Finally, the proposed strategy was applied to the processing and interpretation of actual three-dimensional seismic data for a study area covering about 230 km2 in western China. The results reveal that the surface water system in this area is characterized by stepwise convergence from a higher position in the north (a buried hill) toward the south and by the development of faults. We thus demonstrated that the proposed method has huge application potential in seismic interpretation. [ABSTRACT FROM AUTHOR]

Since wind power generation has strong randomness and is difficult to predict, a class of combined prediction methods based on empiricalwavelet transform(EWT) and soft margin multiple kernel learning (SMMKL) is proposed in this paper. As a new approach to build adaptive wavelets, the main idea is to extract the different modes of signals by designing an appropriate wavelet filter bank. The SMMKL method effectively avoids the disadvantage of the hard margin MKL method of selecting only a few base kernels and discarding other useful basis kernels when solving for the objective function. Firstly, the EWT method is used to decompose the time series data. Secondly, different SMMKL forecasting models are constructed for the sub-sequences formed by each mode component signal. The training processes of the forecasting model are respectively implemented by two different methods, i.e., the hinge loss soft margin MKL and the square hinge loss soft margin MKL. Simultaneously, the ultimate forecasting results can be obtained by the superposition of the corresponding forecasting model. In order to verify the effectiveness of the proposed method, it was applied to an actual wind speed data set from National Renewable Energy Laboratory (NREL) for short-term wind power single-step or multi-step time series indirectly forecasting. Compared with a radial basic function (RBF) kernelbased support vector machine (SVM), using SimpleMKL under the same condition, the experimental results show that the proposed EWT-SMMKL methods based on two different algorithms have higher forecasting accuracy, and the combined models show effectiveness. [ABSTRACT FROM AUTHOR]

The decompositions of separable Werner states and isotropic states are well-known tough issues in quantum information theory. In this work, we investigate them in the Bloch vector representation, exploring the symmetric informationally complete positive operator-valued measure (SIC-POVM) in the Hilbert space. In terms of regular simplexes, we successfully get the decomposition for arbitrary Werner state in C N ⊗ C N , and the explicit separable decompositions are constructed based on the SIC-POVM. Meanwhile, the decomposition of isotropic states is found related to the decomposition of Werner states via partial transposition. It is interesting to note that when dimension N approaches to infinity, the Werner states are either separable or non-steerably entangled, and most of the isotropic states tend to be steerable. [ABSTRACT FROM AUTHOR]

Botryosphaeria dothidea is one of the most important diseases which can cause poplar canker. In our previous study, the endophytic Bacillus subtilis N6-34 screened from poplar tissue was found to be an antagonistic strain against B. dothidea. In order to ascertain the colonization rule of B. subtilis N6-34 in poplar plants, colonization of B. subtilis N6-34 labeled with a green fluorescent protein (GFP) was investigated in poplar plants and the rhizosphere soil. To confirm the inhibitory effect of the strain N6-34 on pathogenic fungi, real-time fluorescent quantitative PCR experiment with Fusarium oxysporum as the target strain was carried out. Firstly, a plasmid (pHT01-P43GFPmut3a) containing gfp gene was successfully transformed into wild B. subtilis N6-34, which has the similar characteristics with the strain N6-34 in cell growth and antifungal activity. The poplar pot experiments were carried out to examine the colonization rules and colonization quantity in poplar plants and rhizosphere soil. Observation with a confocal laser scanning microscope showed that GFP-labeled B. subtilis N6-34 (N6-34-GFP) could colonize in primary root, lateral root and adventitious root. With the extension of inoculation time, the colonization quantity of N6-34-GFP in the rhizosphere soil and poplar plants showed a trend of first increasing, then stabilizing for a period of time and then decreasing. The real-time fluorescent quantitative PCR result showed a gradual decrease in the number of F. oxysporum with increasing inoculation time. Therefore, N6-34-GFP exhibited colonization in the rhizosphere soil and different parts of poplar plants. In addition, the strain N6-34 could inhibit the growth of pathogenic fungi. The ability of B. subtilis N6-34 to colonize in the rhizosphere soil and poplar plants and to inhibit fungal growth in vitro suggest a potential application of this strain as a biological control agent. [ABSTRACT FROM AUTHOR]

For the H + H2S system, ~34 000 data points are sampled over a large configuration space including both abstraction and exchange channels, and calculated at the level of explicitly correlated unrestricted coupled cluster method with singles, doubles, and perturbative triples excitations with the augmented correlation-consistent polarized triple zeta basis set (UCCSD(T)-F12a/aug-cc-pVTZ). The data set was fit using the newly proposed permutation invariant polynomial-neural network (PIP-NN) method with three different vectors as the input: two redundant sets of PIPs, one with the maximum order four (PES-I) and one with the maximum order three (PES-II), and nine non-redundant PIPs (PES-III). All these PESs show small fitting errors and essentially the same performance in representing the title system. Various kinetics and dynamical properties are calculated using the tunneling corrected transition state theory and quasi-classical trajectory, and compared with available experimental results. At a collision energy of 10 kcal/mol, both the H2 and SH products are found to be internally cold, with ~20% of H2 at its first vibrational excited state, while SH is essentially a spectator. The angular distributions of the products are mainly in backward with considerable contributions from sideway direction. In addition, analytical partial derivatives of any PIP-NN PES with respect to the coordinates of atoms are derived by making use of the monomial symmetrization algorithm [Z. Xie and J. M. Bowman, J. Chem. Theory Comput. 6, 26-34 (2010)]. It can not only accelerate the evaluation of the derivatives, but also improve the energy convergence significantly. [ABSTRACT FROM AUTHOR]

Systematic acsusceptibilitymeasurements have been performed to investigate the vortex dynamics in a BaFe1.9Ni0.1As2 single crystal as a function of temperature, frequency, ac field amplitude, and dc magnetic field. The complex activation energyU(T,B,j) is derived in the framework of thermally activated flux creep theory and can be expressed in one simple formula. A power law dependence of U ~ Bα with α?=?-0.46 is observed. The activation energy reaches 104 K at low fields, suggesting strong pinning in the material. The nonlinear function of the activation energy vs. the current density is determined, which has the expression of U ∝j-0.1. [ABSTRACT FROM AUTHOR]

A globally accurate full-dimensional potential energy surface (PES) for the OH + CH4 → H2O + CH3 reaction is developed using the permutation invariant polynomial-neural network approach based on ~135 000 points at the level of correlated coupled cluster singles, doubles, and perturbative triples level with the augmented correlation consistent polarized valence triple-zeta basis set. The total root mean square fitting error is only 3.9 meV or 0.09 kcal/mol. This PES is shown to reproduce energies, geometries, and harmonic frequencies of stationary points along the reaction path. Kinetic and dynamical calculations on the PES indicated a good agreement with the available experimental data. [ABSTRACT FROM AUTHOR]

The permutation invariant polynomial-neural network (PIP-NN) approach is extended to fit intermolecular potential energy surfaces (PESs). Specifically, three PESs were constructed for the Ne-C2H2 system. PES1 is a full nine-dimensional PIP-NN PES directly fitted to ~42 000 ab initio points calculated at the level of CCSD(T)-F12a/cc-pCVTZ-F12, while the other two consist of the six-dimensional PES for C2H2 [H. Han, A. Li, and H. Guo, J. Chem. Phys. 141, 244312 (2014)] and an intermolecular PES represented in either the PIP (PES2) or PIP-NN (PES3) form. The comparison of fitting errors and their distributions, one-dimensional cuts and two-dimensional contour plots of the PESs, as well as classical trajectory collisional energy transfer dynamics calculations shows that the three PESs are very similar. We conclude that full-dimensional PESs for non-covalent interacting molecular systems can be constructed efficiently and accurately by the PIP-NN approach for both the constituent molecules and intermolecular parts. [ABSTRACT FROM AUTHOR]

An eight-dimensional quantum dynamical model is proposed and applied to the title reaction. The reaction probabilities and integral cross sections have been determined for both the ground and excited vibrational states of the two reactants. The results indicate that the H2 stretching and CH3 umbrella modes, along with the translational energy, strongly promote the reactivity, while the CH3 symmetric stretching mode has a negligible effect. The observed mode specificity is confirmed by full-dimensional quasi-classical trajectory calculations. The mode specificity can be interpreted by the recently proposed sudden vector projection model, which attributes the enhancement effects of the reactant modes to their strong couplings with the reaction coordinate at the transition state. [ABSTRACT FROM AUTHOR]

Main observation and conclusion: Borane clusters and their derivatives have attracted extensive attention in inorganic chemistry due to their fascinating multi‐center bonding patterns and physicochemical properties. Here we report a systematic theoretical investigation on the geometry, electronic structure and chemical bonding of BnXn0/2‐ (n = 4, 6; X = H, F, Cl, Br, I, At, Ts) clusters, attempting to explore their bonding features, exceptional stability and the ligand effect. We find that the electronic structure and stability of BnXn0/2‐ clusters can be tuned by the size of the boron cage and electronegativity of the ligand. Fragment orbital energy matching and orbital overlap are of great importance to the covalency of the cluster. In addition to the ionic electrostatic interaction that dominates the bonding interaction and decreases as the ligand becomes heavier, multi‐center bonding covalency determined by the orbital interaction increases accordingly, attributing to the reducing electronegativity. The σ‐donations from the ligand to the boron cage as well as multi‐center two‐electron (nc‐2e) bonding contribute to the σ aromaticity and superb stability. This work reveals the foremost factors that determine the structure and stability of boron clusters, and provides insights into the nature of chemical bonding for species with boron cages and even bulk boron. [ABSTRACT FROM AUTHOR]