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This paper proposes an efficient method for quantifying the stratigraphic uncertainties and modeling the geological formations based on boreholes. Two Markov chains are used to describe the soil transitions along different directions, and the transition probability matrices (TPMs) of the Markov chains are analytically expressed by copulas. This copula expression is efficient since it can represent a large TPM by a few unknown parameters. Due to the analytical expression of the TPMs, the likelihood function of the Markov chain model is given in an explicit form. The estimation of the TPMs is then re-casted as a multi-objective constrained optimization problem that aims to maximize the likelihoods of two independent Markov chains subject to a set of parameter constraints. Unlike the method which determines the TPMs by counting the number of transitions between soil types, the proposed method is more statistically sound. Moreover, a random path sampling method is presented to avoid the directional effect problem in simulations. The soil type at a location is inferred from its nearest known neighbors along the cardinal directions. A general form of the conditional probability, based on Pickard's theorem and Bayes rule, is presented for the soil type generation. The proposed stratigraphic characterization and simulation method is applied to real borehole data collected from a construction site in Wuhan, China. It is illustrated that the proposed method is accurate in prediction and does not show an inclination during simulation. [ABSTRACT FROM AUTHOR]

Dust loading in West and South Asia has been a major environmental issue due to its negative effects on air quality, food security, energy supply and public health, as well as on regional and global weather and climate. Yet a robust understanding of its recent changes and future projection remains unclear. On the basis of several high-quality remote sensing products, we detect a consistently decreasing trend of dust loading in West and South Asia over the last two decades. In contrast to previous studies emphasizing the role of local land use changes, here, we attribute the regional dust decline to the continuous intensification of Arctic amplification driven by anthropogenic global warming. Arctic amplification results in anomalous mid-latitude atmospheric circulation, particularly a deepened trough stretching from West Siberia to Northeast India, which inhibits both dust emissions and their downstream transports. Large ensemble climate model simulations further support the dominant role of greenhouse gases induced Arctic amplification in modulating dust loading over West and South Asia. Future projections under different emission scenarios imply potential adverse effects of carbon neutrality in leading to higher regional dust loading and thus highlight the importance of stronger anti-desertification counter-actions such as reforestation and irrigation management. [ABSTRACT FROM AUTHOR]

2H‐arizines are important three‐membered heterocycles in organic chemistry. Recently, many advances in the synthesis and functionalization of 2H‐arizines have been reported. Neber rearrangement, isomerization of isoxazole, oxidation of enamine, C−H bond activation, decomposition of vinyl azide, functionalization of alkyne, and multi‐step synthesis have been developed for the efficient assembly of 2H‐azirines. As versatile and highly strained three‐membered unsaturated heterocycles, 2H‐azirines can be used as distinctive building blocks towards significant functional groups, and have attracted extensive attention for the fabrication of numerous heterocycles. Recent studies have focused on [3+n] ring‐expansion reactions, nucleophilic addition of C=N double bond or continuous nucleophilic addition followed by cyclization, ring‐opening of 2H‐azirines to acyclic compounds, and substitution of sp3‐C−H of 2H‐azirines. One of the most critical challenges is seeking for a selective opening of the specific three bonds of the strained azirine circle, some of what can be achieved on the basis of metal catalyst, photocatalysis, or combination of metal catalyst and photocatalysis. In this review, recent advances involving the synthesis and reactivity of 2H‐arizines accompanied with challenges and breakthroughs are summarized. The review mainly covers the period from 2019 to 2023. [ABSTRACT FROM AUTHOR]

Reactive oxygen species are closely related to tumor development. In recent years, reactive oxygen species has become a hot spot in tumor therapy, and many natural substances in nature contain compound components with anti-tumor effects. However, there is a lack of discussion on the synergistic anti-tumor effects of natural products in combination with chemotherapeutic drugs through reactive oxygen species. The terms "natural products", "reactive oxygen species", "anti-tumor", and "chemotherapy" were used to identify the synergistic effects of natural products. We conducted a systematic literature search in PubMed and Web of Science databases for relevant research articles and reviews published in recent years. We systematically summarized the studies related to anti-tumor active ingredients in natural compounds in the field of reactive oxygen species in recent years. A total of 77 relevant literatures were included. Among them, 45 literatures containing various natural products such as terpenoids, flavonoids, alkaloids, etc. exert anti-tumor effects by regulating reactive oxygen species levels, and 32 literatures regarding adjunctive role of natural products in anti-tumor therapy. In this study, we found that natural products exert anti-tumor effects by elevating reactive oxygen species levels. It provides strong theoretical support for future clinical studies. [ABSTRACT FROM AUTHOR]

"Carbon peaking and carbon neutrality" is an essential national strategy, and the geological storage and utilization of CO2 is a hot issue today. However, due to the scarcity of pure CO2 gas sources in China and the high cost of CO2 capture, CO2-rich industrial waste gas (CO2-rich IWG) is gradually emerging into the public's gaze. CO2 has good adsorption properties on shale surfaces, but acidic gases can react with shale, so the mechanism of the CO2-rich IWGewatereshale reaction and the change in reservoir properties will determine the stability of geological storage. Therefore, based on the mineral composition of the Longmaxi Formation shale, this study constructs a thermodynamic equilibrium model of watererock reactions and simulates the regularity of reactions between CO2-rich IWG and shale minerals. The results indicate that CO2 consumed 12% after reaction, and impurity gases in the CO2-rich IWG can be dissolved entirely, thus demonstrating the feasibility of treating IWG through watererock reactions. Since IWG inhibits the dissolution of CO2, the optimal composition of CO2-rich IWG is 95% CO2 and 5% IWG when CO2 geological storage is the main goal. In contrast, when the main goal is the geological storage of total CO2-rich IWG or impurity gas, the optimal CO2-rich IWG composition is 50% CO2 and 50% IWG. In the CO2-rich IWGewatereshale reaction, temperature has less influence on the watererock reaction, while pressure is the most important parameter. SO2 has the greatest impact on watererock reaction in gas. For minerals, clay minerals such as illite and montmorillonite had a significant effect on watererock reaction. The overall reaction is dominated by precipitation and the volume of the rock skeleton has increased by 0.74 cm3, resulting in a decrease in shale porosity, which enhances the stability of CO2 geological storage to some extent. During the reaction between CO2-rich IWGewatereshale at simulated temperatures and pressures, precipitation is the main reaction, and shale porosity decreases. However, as the reservoir water content increases, the reaction will first dissolve and then precipitate before dissolving again. When the water content is less than 0.0005 kg or greater than 0.4 kg, it will lead to an increase in reservoir porosity, which ultimately reduces the long-term geological storage stability of CO2-rich IWG. [ABSTRACT FROM AUTHOR]

Understanding the cognitive processing mechanism of rule violation is required as the basis for preventing rule violation and promoting rule compliance. Here, we review the cognitive processing of rule violations. After reviewing the theories and evidence on the cognitive processes involved in rule violations, a new model is proposed. The model decomposes the cognitive processes of rule violation into three: activation, conflict, and inhibition. Specifically, when individuals encounter a situation in which a rule violation is possible or tasks that require violating the rules, the rule-based and violation responses are successively and simultaneously activated in the mind. The simultaneous activation of the two responses causes individuals to experience a response-selection conflict during the initiation phase and a motor-execution conflict during the execution phase. After the individual decides whether to violate the rules, the activation of the two responses is inhibited to a varying degree. Currently, the understanding of the cognitive processing of rule violation is limited and worth of further investigation. Therefore, future research should improve the existing paradigm of rule violation, enhance the ecological validity of experimental designs, and explore irrational, cognitive, and social factors in the cognitive processing of rule violation. [ABSTRACT FROM AUTHOR]

Weeping forsythia (Forsythia suspensa, Oleaceae) is a deciduous broad-leaved tree species distributed in the warm temperate zone of China. However, the species still lacks a chromosome-level genome. In this study, the former draft genome (Accession No. WIPI00000000) of weeping forsythia was assembled into 14 chromosomes with a 712.9 Mb genome size. Weeping forsythia underwent a and b whole-genome duplication events. After the divergence between weeping forsythia and Olea europaea, 1 453 gene families had a significant expansion, and 1 146 gene families had a significant contraction. The enrichment pathways and ontologies of expanded genes suggested that the tillering, photosynthesis and growth capacity of weeping forsythia were enhanced after the divergence of weeping forsythia and O. europaea. The contracted genes suggested that the resistance of weeping forsythia to cold and drought was weakened. The last glacial period led to a significant decline in the effective population size of weeping forsythia. Forty-six candidate genes were identified for the synthesis of the forsythin and forsythoside A by genomic and transcriptomic data. In this study, we improved the previous draft genome of weeping forsythia. Our genome will provide genomic resources for the subsequent evolution and breeding research of weeping forsythia. [ABSTRACT FROM AUTHOR]

Introduction: Shot put throwing techniques are divided into spinning and sliding, and must have certain physical qualities such as speed, explosive power, and coordination. The purpose of this study was to analyze the effect of neuromuscular electrical stimulation intervention training on shot put throwing performance and to explore the shot put throwing technique and kinematic differences at each movement stage. Methods: Fifteen male college students who had not received electrical stimulation previously were the research participants. Two high-speed cameras were used to obtain synchronous images of shot put throwing actions of the participants before and after electrotherapy. Three-dimensional kinematic image analysis was performed using the Kwon 3D motion analysis system. The Wilcoxon signed-rank test was used to test differences in shot put parameters at each action stage before and after electrotherapy. Results: Throwing distance was longer (p < .01) and throwing speed was faster (p < .01) after electrotherapy than before electrotherapy. The ankle joint angle with the lowest center of gravity (p < .05), ankle joint angle of the left foot off the ground (p < .01), and ankle joint angle of the right foot was off the ground (p < .05) were greater after electrotherapy than before electrotherapy. The shoulder-hip separation angle in the throwing stage was smaller (p < .05), shoulder-hip separation angle in the turning stage was larger (p < .05), and left ankle joint angle in the turning stage was smaller (p < .05) after electrotherapy than before electrotherapy. Conclusion: Neuromuscular electrical stimulation has an impact on shot put throwing. Appropriate electrical stimulation can enhance muscle activation, increase muscle contraction force, and improve athletic ability and shot put throwing performance. [ABSTRACT FROM AUTHOR]

Studying dynamic spatiotemporal patterns of early brain development in macaque monkeys is critical for understanding the cortical organization and evolution in humans, given the phylogenetic closeness between humans and macaques. However, due to huge challenges in the analysis of early brain Magnetic Resonance Imaging (MRI) data typically with extremely low contrast and dynamic imaging appearances, our knowledge of the early macaque cortical development remains scarce. To fill this critical gap, this paper characterizes the early developmental patterns of cortical thickness and surface area in rhesus macaques by leveraging advanced computing tools tailored for early developing brains based on a densely sampled longitudinal dataset with 140 rhesus macaque MRI scans seamlessly covering from birth to 36 mo of age. The average cortical thickness exhibits an inverted U-shaped trajectory with peak thickness at around 4.3 mo of age, which is remarkably in line with the age of peak thickness at 14 mo in humans, considering the around 3:1 age ratio of human to macaque. The total cortical surface area in macaques increases monotonically but with relatively lower expansions than in humans. The spatial distributions of thicker and thinner regions are quite consistent during development, with gyri having a thicker cortex than sulci. By 4 mo of age, over 81% of cortical vertices have reached their peaks in thickness, except for the insula and medial temporal cortices, while most cortical vertices keep expanding in surface area, except for the occipital cortex. These findings provide important insights into early brain development and evolution in primates. [ABSTRACT FROM AUTHOR]

This paper focuses on the prediction of ground surface settlement induced by shield tunnelling in sandy cobble stratum. Based on the stochastic medium theory, an analytical solution to predict the surface settlement is developed considering the difference between soil and tunnel volume loss. Then, the effects of tunnel geometries, influence angle and volume loss on the characteristics of surface settlement are discussed. Through back analysis, a total of 103 groups of field monitoring data of surface settlement induced by shield tunnelling in sandy cobble stratum are examined to investigate the statistical characteristics of the maximum settlement, settlement trough width and volume loss. An empirical prediction is presented based on the results of back analysis. Finally, the analytical solution and empirical expression are validated by the comparisons with the results of model tests and field monitoring. Results show that the soil at ground surface has an overall dilative response for most of the shield tunnelling in sandy cobble stratum. In addition, the developed analytical solution is applicable and reasonable for surface settlement prediction. Meanwhile, the proposed empirical formula also shows good performance in some cases, providing an approach or a reference for engineering designers to preliminarily evaluate the surface settlement. [ABSTRACT FROM AUTHOR]

Purpose: The purpose of this study is to investigate the effect of laser scanning speed (LSS) on the corrosive-tribological performance of Ni-60%WC coating in Wusu mine water, which was beneficial to improve the friction–wear performance of cylinder liner on water injection pump. Design/methodology/approach: Ni-60%WC coatings were fabricated on 45 steel by laser cladding, and the microstructure and tribological performance was analyzed using a super depth of field microscope and ball-on-plate friction tester, and the wear mechanism was also discussed. Findings: At room temperature (RT, 25 ± 2 °C), the average coefficients of friction of substrate and Ni-60%WC coatings fabricated at the LSS of 6, 10, 12 and 14 mm/s are 0.48 ± 0.08, 0.23 ± 0.01, 0.21 ± 0.05, 0.22 ± 0.02 and 0.25 ± 0.04, respectively, and the corresponding wear rates are 8.755 × 104, 4.525 × 103, 1.539 × 103, 1.957 × 103 and 2.743 × 103 µm3·s–1·N–1, respectively, showing that the coating fabricated at the LSS of 10 mm/s has best friction reduction and wear resistance. The wear mechanism of Ni-60%WC coating is abrasive wear, fatigue wear and oxidative wear, which is resulted from the WC particles with the high-hardness. Originality/value: Ni-60%WC coatings were first applied for cylinder liner, and the effect of laser scanning speed on its tribological performance was investigated. [ABSTRACT FROM AUTHOR]

α-Boswellic acid (α-BA) is a bioactive compound derived from the resin of the African myrrh tree, which has been shown to have therapeutic potential for a range of inflammatory disorders. In the present study, we aimed to evaluate the effects of α-BA on improving ischemia-reperfusion injury (IRI)-induced acute kidney injury (AKI), both in vivo and in vitro. In this experiment, rats that underwent right nephrectomy and left kidney IRI were administered with α-BA 30 min before IRI. The rats' renal function was evaluated, and their kidney tissues were subjected to histopathological analysis and TUNEL staining. For in vitro evaluation, the proximal renal tubular cells (HK-2) were subjected to oxygen-glucose deprivation (OGD). Cell viability, immunofluorescence staining, and Toll-like receptor 4 (TLR4) and nuclear factor (NF)-κB expressions were investigated. After treatment with α-BA, the levels of serum creatinine and blood urea nitrogen were significantly reduced in the rats subjected to IRI, and apoptosis was alleviated, along with improvements in renal morphological changes. Moreover, the treatment of HK-2 cells with α-BA effectively reduced the expression of NF-κB p65. Collectively, the results suggested that α-BA improved IRI-induced AKI in part by promoting the survival of renal tubular cells through the TLR4-mediated inflammatory pathway, thereby improving renal function. [ABSTRACT FROM AUTHOR]

Type Ia supernovae (SNe Ia) originate from thermonuclear explosions of carbon-oxygen white dwarfs at masses approaching the Chandrasekhar limit, and are widely used as standard candles for cosmological distances. However, the progenitor system and explosion mechanism of SNe Ia are still unclear. The circumstellar environment of SNe Ia has received increasing attention in recent decades. The distance and other geometric properties of the circumstellar material provide essential clues for exploring the physical origin of SNe Ia. At the same time, the scattering of circumstellar dust can produce observable effects on the light curve, spectrum, and polarization during the late phase of SNe Ia. The spectroscopically normal SNe Ia can be classified into two categories: normal-velocity and high-velocity ones. The high-velocity SNe Ia have an apparent blue excess within a few months after the maximum brightness. This blue excess can be fitted by circumstellar dust scattering. Meanwhile, fitting the late-phase spectrum or imaging polarization of SNe Ia can constrain the grain size or the geometric distribution of circumstellar dust, respectively. The result indicates that multi-epoch image polarimetry during the late phase of SNe Ia is a crucial probe to reveal the characteristics of circumstellar dust. [ABSTRACT FROM AUTHOR]

Heat waves and air pollution extremes exert compounding effects on human health and food security and may worsen under future climate change. On the basis of reconstructed daily O3 levels in China and meteorological reanalysis, we found that the interannual variability of the frequency of summertime co-occurrence of heat wave and O3 pollution in China is regulated mainly by a combination of springtime warming in the western Pacific Ocean, western Indian Ocean, and Ross Sea. These sea surface temperature anomalies impose influences on precipitation, radiation, etc., to modulate the co-occurrence, which were also confirmed with coupled chemistry-climate numerical experiments. We thus built a multivariable regression model to predict co-occurrence a season in advance, and correlation coefficient could reach 0.81 (P < 0.01) for the North China Plain. Our results provide useful information for the government to take actions in advance to mitigate damage from these synergistic costressors. [ABSTRACT FROM AUTHOR]

Defensive behaviors are critical for animal's survival. Both the paraventricular nucleus of the hypothalamus (PVN) and the parabrachial nucleus (PBN) have been shown to be involved in defensive behaviors. However, whether there are direct connections between them to mediate defensive behaviors remains unclear. Here, by retrograde and anterograde tracing, we uncover that cholecystokinin (CCK)-expressing neurons in the lateral PBN (LPBCCK) directly project to the PVN. By in vivo fiber photometry recording, we find that LPBCCK neurons actively respond to various threat stimuli. Selective photoactivation of LPBCCK neurons promotes aversion and defensive behaviors. Conversely, photoinhibition of LPBCCK neurons attenuates rat or looming stimuli-induced flight responses. Optogenetic activation of LPBCCK axon terminals within the PVN or PVN glutamatergic neurons promotes defensive behaviors. Whereas chemogenetic and pharmacological inhibition of local PVN neurons prevent LPBCCK-PVN pathway activation-driven flight responses. These data suggest that LPBCCK neurons recruit downstream PVN neurons to actively engage in flight responses. Our study identifies a previously unrecognized role for the LPBCCK-PVN pathway in controlling defensive behaviors. [ABSTRACT FROM AUTHOR]

Parasitoids are important insects that are commonly released into the environment to reduce the population sizes of pest species. The lifetime reproductive success of parasitoids mainly depends on host availability and the availability of mature eggs. Consequently, it is predicted that female wasps must balance the risk of egg or host (time) limitation with maximized lifetime fecundity. Typically, synovigenic females, which continue to mature eggs throughout their lifetime, have been shown to adjust their egg production rate in response to environmental variations in host availability to reduce the risk of egg limitation. In this study, we found that in a synovigenic egg parasitoid, Anastatus japonicus (Hymenoptera: Eupelmidae), the oviposition experience of Ana. japonicus females significantly enhanced the egg load and increased the rate of mature egg production. However, in contrast to other studies, the experience of contact with a host did not significantly affect the egg load in females. This result suggests that the overall oviposition experience might induce an adjustment and accelerate egg maturation in Ana. japonicus and is likely more important in egg maturation than transitory host contract. In addition to affecting the egg load, oviposition experience influenced Ana. japonicus female reproductive behaviour, which shifted virgin female behavioural preferences from mating to oviposition and laying more eggs per clutch. Our study provides an optimal strategy for the post-oviposition release of Ana. japonicus, an egg parasitoid of several lepidopteran forest pests, to improve biocontrol effectiveness. [ABSTRACT FROM AUTHOR]

Kaposi’s sarcoma-associated herpesvirus (KSHV) is a g-oncogenic herpesvirus, and both lytic and latent infections play important roles in its pathogenesis and tumorigenic properties. Multiple cellular pathways and diverse mediators are hijacked by viral proteins and are used to support KSHV lytic replication. In previous studies, we revealed that KSHV ORF45 promoted KSHV transcription and translation by inducing sustained p90 ribosomal S6 kinase (RSK) activation and the phosphorylation of its substrates c-Fos and eIF4B. However, the cellular mediators required for lytic replication remain largely unknown. Here, we reveal that ORF45 activates eIF2a phosphorylation and ATF4 translation and then upregulates the expression of lysosome-associated membrane protein 3 (LAMP3) in an ATF4-dependent manner during KSHV lytic replication. Consequently, LAMP3 promotes Akt and ERK activation and then facilitates lytic gene expression and virion production. Furthermore, ATF4 enhances lytic replication through LAMP3, and LAMP3 acts in an ATF4-independent manner. Our findings suggest that the ATF4-LAMP3 axis is upregulated by ORF45 through ER stress activation during the KSHV lytic life cycle and, in turn, facilitates optimal lytic replication. IMPORTANCE The lytic replication of Kaposi’s sarcoma-associated herpesvirus (KSHV) reprograms cellular transcription and translation to generate viral proteins and virion particles. Here, we show that the mediator of ER stress ATF4 and the expression of the downstream gene LAMP3 are upregulated by ORF45 during lytic replication. Consequently, increased LAMP3 expression activates Akt and ERK and promotes lytic replication. Although several UPR transcription factors are able to promote KSHV lytic replication, the proviral effect of ATF4 on lytic replication is attenuated by LAMP3 silencing, whereas the effect of LAMP3 does not directly require ATF4 expression, indicating that LAMP3 primarily exerts effects on KSHV lytic replication downstream of ATF4 and ER stress. Taken together, our findings suggest that the ORF45-upregulated ATF4-LAMP3 axis plays an essential role in KSHV lytic replication. [ABSTRACT FROM AUTHOR]

To complement our previous discovery of the young snake-like structure in the solar neighbourhood and reveal the structure's full extent, we build two samples of stars within the Snake and its surrounding territory from Gaia Early Data Release 3 (EDR3). With the friends-of-friends algorithm, we identify 2694 and 9052 Snake member candidates from the two samples. 13 open clusters are embedded in these member candidates. By combining the spectroscopic data from multiple surveys, we investigate the comprehensive properties of the candidates and find that they are very likely to belong to one sizable structure, since most of the components are well bridged in their spatial distributions, and follow a single stellar population with an age of 30–40 Myr and solar metallicity. This sizable structure is best explained as hierarchically primordial, and probably formed from a filamentary giant molecular cloud with unique formation history in localized regions. To analyse the dynamics of the Snake, we divide the structure into four groups according to their tangential velocities. We detect anisotropic expansion rates of the groups along different axes, and find that the average expansion age (⁠|$\bar{\tau }\simeq 33$|  Myr) is highly consistent with the age of the Snake along the length of the structure (X -direction). With over 10 000 member stars, the Snake is an ideal laboratory to study nearby coeval stellar formation, stellar physics, and environmental evolution over a large spatial extent. [ABSTRACT FROM AUTHOR]

Accompanied by the continuous declines of PM2.5, O3 pollution has become increasingly prominent and has been targeted by the Government of China to protect climate, ecosystem, and human health. Although satellite retrievals of column O3 have been operated for decades and nationwide monitoring of ground-level O3 has been offered since 2013 in China, climatological variability of ground-level O3 remains unknown, which impedes understanding of the long-term driver and impacts of O3 pollution in China. Here we develop an eXtreme Gradient Boosting (XGBoost) model integrating high-resolution meteorological data, satellite retrievals of trace gases, etc. to provide reconstructed daily ground-level O3 over 2005-2021 in China. Model validation confirms the robustness of this dataset, with R² of 0.89 for sample-based crossvalidation. The accuracy of the long-term variations has also been confirmed with independent historical observations covering the same period from urban, rural and background sites. Our dataset covers the long time period of 2005-2021 with 0.1°×0.1° gap-free grids, which can facilitate climatological, ecological, and health research. The dataset is freely available at Zenodo (https://zenodo.org/record/6507706#.Yo8hKujP13g; Zhou, 2022). [ABSTRACT FROM AUTHOR]

Vesicular trafficking plays critical roles in cell expansion in yeast and mammals, but information linking vesicular trafficking and cell expansion in plants is limited. Here, we isolated and characterized a rice (Oryza sativa) mutant, decreased plant height 1-1 (dph1-1), which exhibited a wide spectrum of developmental phenotypes, including reduced plant height and smaller panicles and grains. Cytological analysis revealed that limited cell expansion was responsible for the dph1-1 mutant phenotype compared to the wild-type. Map-based cloning revealed that DPH1 encodes a plant-specific protein, OsSCD2, which is homologous to Arabidopsis (Arabidopsis thaliana) STOMATAL CYTOKINESIS DEFECTIVE2 (SCD2). Subcellular localization revealed that OsSCD2 is associated with clathrin. Confocal microscopy showed that the dph1-1 mutant has defective endocytosis and post-Golgi trafficking. Biochemical and confocal data indicated that OsSCD2 physically interacts with OsSCD1 and that they are associated with intracellular structures that colocalize with microtubules. Furthermore, we found that cellulose synthesis was affected in the dph1-1 mutant, evidenced by reduced cellulose synthase gene accumulation at the transcript and protein levels, most likely resulting from an impaired localization pattern. Our results suggest that OsSCD2 is involved in clathrin-related vesicular trafficking with an important role in maintaining plant growth in rice. [ABSTRACT FROM AUTHOR]

D-Alanine belongs to nonessential amino acids that have diverse applications in the fields of food and health care. (R)-transaminase [(R)-TA]-catalyzed asymmetric amination of pyruvate is a feasible alternative for the synthesis of D-alanine, but low catalytic efficiency and thermostability limit enzymatic utilization. In this work, several potential (R)-TAs were discovered using NCBI database mining synchronously with enzymatic structure-function analysis, among which Capronia epimyces TA (CeTA) showed the highest activity for amination of pyruvate using (R)-α-methylbenzylamine as the donor. Furthermore, enzymatic residues surrounding a large catalysis pocket were subjected to saturation and combinatorial mutagenesis, and positive mutant F113T showed dramatic improvement in activity and thermostability. Molecular modeling indicated that the substitution of phenylalanine with threonine afforded alleviation of steric hindrance in the pocket and induced formation of additional hydrogen bonds with neighboring residues. Finally, using recombinant cells containing F113T as a biocatalyst, the conversion yield of amination of 100 mM pyruvate to D-alanine achieved up to 95.2%, which seemed to be the highest level in the literature regarding synthesis of D-alanine using TAs. The inherent characteristics rendered CeTA F113T a promising platform for efficient preparation of D-alanine operating with high productivity. [ABSTRACT FROM AUTHOR]

The coupled-cluster approach with spin-orbit coupling (SOC) included in post-self-consistent field treatment (SOC-CC) using relativistic effective core potentials is extended to spatially non-degenerate open-shell systems in this work. The unrestricted Hartree-Fock determinant corresponding to the scalar relativistic Hamiltonian is employed as the reference and the open-shell SOC-CC approach is implemented at the CC singles and doubles (CCSD) level as well as at the CCSD level augmented by a perturbative treatment of triple excitations (CCSD(T)). Due to the breaking of time-reversal symmetry and spatial symmetry, this open-shell SOC-CC approach is rather expensive compared with the closedshell SOC-CC approach. The open-shell SOC-CC approach is applied to some open-shell atoms and diatomic molecules with s1, p3, σ¹, or π2 configuration. Our results indicate that rather accurate results can be achieved with the open-shell SOC-CCSD(T) approach for these systems. Dissociation energies for some closed-shell molecules containing heavy IIIA or VIIA atoms are also calculated using the closed-shell SOC-CC approach, where energies of the IIIA or VIIA atoms are obtained from those of the closed-shell ions and experimental ionization potentials or electron affinities. SOC-CCSD(T) approach affords reliable dissociation energies for these molecules. Furthermore, scalar-relativistic CCSD(T) approach with the same strategy can also provide reasonable dissociation energies for the 5th row IIIA or VIIA molecules, while the error becomes pronounced for the 6th row elements. [ABSTRACT FROM AUTHOR]

Various approximate approaches to calculate cluster amplitudes in equation-of-motion coupledcluster (EOM-CC) approaches for ionization potentials (IP) and electron affinities (EA) with spinorbit coupling (SOC) included in post self-consistent field (SCF) calculations are proposed to reduce computational effort. Our results indicate that EOM-CC based on cluster amplitudes from the approximate method CCSD-1, where the singles equation is the same as that in CCSD and the doubles amplitudes are approximated with MP2, is able to provide reasonable IPs and EAs when SOC is not present compared with CCSD results. It is an economical approach for calculating IPs and EAs and is not as sensitive to strong correlation as CC2. When SOC is included, the approximate method CCSD-3, where the same singles equation as that in SOC-CCSD is used and the doubles equation of scalar-relativistic CCSD is employed, gives rise to IPs and EAs that are in closest agreement with those of CCSD. However, SO splitting with EOM-CC from CC2 generally agrees best with that with CCSD, while that of CCSD-1 and CCSD-3 is less accurate. This indicates that a balanced treatment of SOC effects on both single and double excitation amplitudes is required to achieve reliable SO splitting. [ABSTRACT FROM AUTHOR]

The functional connectome fingerprint is a cluster of individualized brain functional connectivity patterns that are capable of distinguishing one individual from others. Although its existence has been demonstrated in adolescents and adults, whether such individualized patterns exist during infancy is barely investigated despite its importance in identifying the origin of the intrinsic connectome patterns that potentially mirror distinct behavioral phenotypes. To fill this knowledge gap, capitalizing on a longitudinal high-resolution structural and resting-state functional MRI dataset with 104 human infants (53 females) with 806 longitudinal scans (age, 16-876 d) and infant-specific functional parcellation maps, we observe that the brain functional connectome fingerprint may exist since infancy and keeps stable over months during early brain development. Specifically, we achieve an; 78% individual identification rate by using; 5% selected functional connections, compared with the best identification rate of 60% without connection selection. The frontoparietal networks recognized as the most contributive networks in adult functional connectome fingerprinting retain their superiority in infants despite being widely acknowledged as rapidly developing systems during childhood. The existence and stability of the functional connectome fingerprint are further validated on adjacent age groups. Moreover, we show that the infant frontoparietal networks can reach similar accuracy in predicting individual early learning composite scores as the whole-brain connectome, again resembling the observations in adults and highlighting the relevance of functional connectome fingerprint to cognitive performance. For the first time, these results suggest that each individual may retain a unique and stable marker of functional connectome during early brain development. [ABSTRACT FROM AUTHOR]

We characterized the stationary points along the nucleophilic substitution (SN2), oxidative insertion (OI), halogen abstraction (XA), and proton transfer (PT) product channels of M− + CH3X (M = Cu, Ag, Au; X = F, Cl, Br, I) reactions using the CCSD(T)/aug-cc-pVTZ level of theory. In general, the reaction energies follow the order of PT> XA > SN2 > OI. The OI channel that results in oxidative insertion complex [CH3–M–X]− is most exothermic, and can be formed through a front-side attack of M on the C-X bond via a high transition state OxTS or through a SN2-mediated halogen rearrangement path via a much lower transition state invTS. The order of OxTS > invTS is inverted when changing M− to Pd, a d10 metal, because the symmetry of their HOMO orbital is different. The back-side attack SN2 pathway proceeds via typical Walden-inversion transition state that connects to pre- and post-reaction complexes. For X = Cl/Br/I, the invSN2-TS’s are, in general, submerged. The shape of this M− + CH3X SN2 PES is flatter as compared to that of a main-group base like F− + CH3X, whose PES has a double-well shape. When X = Br/I, a linear halogen-bonded complex [CH3−X∙··M]− can be formed as an intermediate upon the front-side attachment of M on the halogen atom X, and it either dissociates to CH3 + MX− through halogen abstraction or bends the C-X-M angle to continue the back-side SN2 path. Natural bond orbital analysis shows a polar covalent M−X bond is formed within oxidative insertion complex [CH3–M–X]−, whereas a noncovalent M–X halogen-bond interaction exists for the [CH3–X∙··M]− complex. This work explores competing channels of the M− + CH3X reaction in the gas phase and the potential energy surface is useful in understanding the dynamic behavior of the title and analogous reactions. [ABSTRACT FROM AUTHOR]

In this article, we prove global existence of classical solutions to the incompressible isotropic Hookean elastodynamics in three-dimensional thin domain Ωδ = R² × [0, δ] with periodic boundary condition. This system essentially consists of two-dimensional quasilinear wave-type equations. Following the classical vector field theory and the generalized energy method of Klainerman, we introduce the anisotropic weighted Sobolev-type inequalities, the anisotropic generalized energy, and the anisotropic weighted L² norm adapted to the thin domain. The main issue in the anisotropic generalized energy estimate is that the pressure gradient brings an extra singular δ-1 factor arising from the δ²3 derivative. Based on the inherent cancellation structure, we introduce an auxiliary anisotropic generalized energy to overcome this difficulty. The ghost weight technique introduced by Alinhac [Invent. Math., 145 (2001), pp. 597--618] and the strong null condition introduced by Lei [Comm. Pure Appl. Math., 69 (2016), pp. 2072--2106] play important roles for temporal decay estimates. [ABSTRACT FROM AUTHOR]

Background: An aging population is one of the key drivers reshaping health care systems. In China, the complex needs of its huge aging population require integration across the health and care sectors. Policies and progress: Over the past decade, the central government of China promulgated a series of policies to promote the establishment of aftercare facilities, specify approaches to integrate health and care service delivery at institutional and community levels, pilot long-term care insurance (LTCI) as a funding mechanism, and reform administrative structures in favor of integration. Progress has been made towards organizational and clinical integration of service delivery both at institutional and community levels. LTCI has been introduced as the financing mechanism covering long term care services. Discussions and Conclusions: The experiences of China in the integration of health and care could be summarized as a top-down approach in policy formulation and implementation, the significant employment of pilots and demonstrations, and the activation of market forces. However, China is still in the initial stage of integrating health and care and is faced with system-level challenges in its financing, management, and workforce, and faces technical challenges, such as a lack of tools, and standards. In the future, these issues need to be addressed. [ABSTRACT FROM AUTHOR]

Background: An aging population is one of the key drivers reshaping health care systems. In China, the complex needs of its huge aging population require integration across the health and care sectors. Policies and progress: Over the past decade, the central government of China promulgated a series of policies to promote the establishment of aftercare facilities, specify approaches to integrate health and care service delivery at institutional and community levels, pilot long-term care insurance (LTCI) as a funding mechanism, and reform administrative structures in favor of integration. Progress has been made towards organizational and clinical integration of service delivery both at institutional and community levels. LTCI has been introduced as the financing mechanism covering long term care services. Discussions and Conclusions: The experiences of China in the integration of health and care could be summarized as a top-down approach in policy formulation and implementation, the significant employment of pilots and demonstrations, and the activation of market forces. However, China is still in the initial stage of integrating health and care and is faced with system-level challenges in its financing, management, and workforce, and faces technical challenges, such as a lack of tools, and standards. In the future, these issues need to be addressed. [ABSTRACT FROM AUTHOR]

Coupling between networks is widely prevalent in real systems and has dramatic effects on their resilience and functional properties. However, current theoretical models tend to assume homogeneous coupling where all the various subcomponents interact with one another, whereas real-world systems tend to have various different coupling patterns. We develop two frameworks to explore the resilience of such modular networks, including specific deterministic coupling patterns and coupling patterns where specific subnetworks are connected randomly. We find both analytically and numerically that the location of the percolation phase transition varies nonmonotonically with the fraction of interconnected nodes when the total number of interconnecting links remains fixed. Furthermore, there exists an optimal fraction r of interconnected nodes where the system becomes optimally resilient and is able to withstand more damage. Our results suggest that, although the exact location of the optimal r varies based on the coupling patterns, for all coupling patterns, there exists such an optimal point. Our findings provide a deeper understanding of network resilience and show how networks can be optimized based on their specific coupling patterns. [ABSTRACT FROM AUTHOR]

The degraded polysaccharides from Porphyra yezoensis (DPPY) prepared using the H2O2-Vc method under optimized conditions were isolated and purified by DEAE Cellulose-52, and Sephadex G-100, providing four pure components, namely, DPPY-0, DPPY-0.1, DPPY-0.3, and DPPY-0.5. Their relative molecular weights were measured to be 10.8, 10.7, 18.7, and 35.5 kDa, respectively. GC-MS analysis revealed that all the four fractions were mainly composed of galactose, together with a small portion of glucose, mannose, xylose, and rhamnose. Structural analysis revealed that the purified polysaccharides mainly possess a backbone of (1 → 3)-β- D- galactose (1 → 4)-3,6- anhydro- α- L- galactopyranose (G-A) units and (1 → 3)-β- D- galactose (1 → 4)-α- L- galactose- 6- sulfate (G-L6S) units. They were found to promote the proliferation of RAW264.7 macrophages and enhance phagocytosis of the RAW264.7 cells. Antioxidant assays indicated that DPPY-0.5 possessed the most potent reducing power and free radical scavenging ability among the four purified polysaccharides. High sulfate content and proper molecular weight of these fractions are favorable to their immunomodulatory and antioxidant activities. Practical applications: Porphyra yezoensis, common economic red algae widely distributed in East Asian countries, contains a high content of polysaccharides with a variety of biological activities. However, P. yezoensis polysaccharide (PPY) has not been well utilized due to the relatively low biological activities and lack of understanding of its structure-activity relationship. Thus, it is necessary to improve the bioactivities and elucidate the structure-activity relationship of this polysaccharide for its practical use. In the present work, four purified fractions (DPPY-0, DPPY-0.1, DPPY-0.3, and DPPY-0.5) were isolated from the degraded P. yezoensis polysaccharide, and were investigated for their antioxidant and immunoregulatory activities. The results of the present work will lay a foundation for the application of the degraded P. yezoensis polysaccharide in the food industry as a functional food ingredient. [ABSTRACT FROM AUTHOR]

In this study, dynamic response of a typical umbrella membrane structure under heavy rainfall load is studied by experimental and numerical methods. In the experiment, heavy rainfalls of three rainfall intensities are applied to a typical umbrella membrane structure under five different tensile force levels. The dynamic responses of feature points and tensile force of cables are monitored by laser displacement sensors and digital tensimeters, respectively, during the experiment. In the numerical simulation, the membrane structural model is established in ANSYS by form-finding analysis, and the rainfall load that is calculated by the analytical formula is applied to dynamic analysis. The results of the numerical simulation and the experiment are in good agreement. According to the research results, the dynamic response laws of the umbrella membrane structure under rainstorm were obtained, and the influence of rainstorm load on the umbrella membrane structure was analyzed. Suggestions for safety and structural stability of the membrane structure are proposed. [ABSTRACT FROM AUTHOR]

The article discusses virtual reality and augmented reality have revolutionary technologies, aiming at creating virtual environments allow human to obtain various feelings like real experiences in the physical world. Topics include tactile sensation plays important roles in virtual reality and augmented reality systems; and a self-powered, painless, and highly sensitive electro-tactile system for achieving virtual tactile experiences has proposed on the basis of triboelectric nanogenerator.

Acrylamide (AA) is ubiquitous in packaging materials, paints, cosmetics, food and drinking water. However, AA has obvious neurotoxicity, reproductive toxicity and carcinogenicity, which seriously endangers human health. As one of precious traditional Chinese medicines, Gastrodia elata Bl. has been mainly used to lower blood pressure and resist myocardial ischemia. However, the antioxidant activity of Gastrodia elata Bl. on AA-induced DNA damage has not been reported. We found that AA (25, 30 and 50 mg/kg) could cause DNA damage and the damage was time/dose dependent. After AA administration, Tail moment, micronuclei formation rate, 8-OHdG and MDA level were significantly increased and SOD activity was decreased. Gastrodia elata Bl. decoction, gastrodin and vitamin C could reduce AA-induced DNA damage by decreasing AA-induced increment of tail moment and micronuclei formation rate. What's more, Gastrodia elata Bl. decoction, gastrodin and vitamin C could lower 8-OHdG and MDA level and improve SOD activity. In conclusion, our research showed that Gastrodia elata Bl. decoction and gastrodin had protective effects on AA-induced DNA damage, and the potential protective mechanism might be related to anti-oxidative stress. [ABSTRACT FROM AUTHOR]

Patients undergoing thyroidectomy often develop hypocalcemia. While there is evidence suggesting that the prophylactic administration of dexamethasone in patients undergoing thyroidectomy can reduce the risk of postoperative complications including nausea, vomiting, and pain, it remains uncertain as to whether such treatment has a similar impact on hypocalcemia risk. Here, randomized controlled trials (RCTs) focused on comparing the risk of postoperative hypocalcemia in thyroidectomy patients that either were or were not administered a single preoperative dose of dexamethasone were systematically evaluated. These RCTs were identified by searching the Medline, PubMed, Embase, and Cochrane Library for all relevant publications as of April 2023. Primary study outcomes included biochemical hypocalcemia and symptomatic hypocalcemia incidence within 24 h after thyroidectomy, while the incidence of permanent hypocalcemia was a secondary outcome in this analysis. Random-effects models were used for all comparisons in this meta-analysis. In total, 8 RCTs enrolling 1666 patients were incorporated when conducting this meta-analysis. Relative to placebo control treatment, dexamethasone administration was associated with significant reductions in the rates of postoperative symptomatic hypocalcemia (OR = 0.40; 95%CI 0.16–1.00; p = 0.050) and biochemical hypocalcemia (OR = 0.34;95%CI 0.14–0.83; p = 0.020 (p < 0.05). No differences were detected between these groups with respect to the incidence of permanent hypocalcemia, and no trials revealed any evidence of glucocorticoid-associated complications. Significant heterogeneity was detected among studies, but the exclusion of any single study did not significantly alter study outcomes. The present pooled analyses suggested that one preoperative dexamethasone dose was sufficient to reduce the odds of thyroidectomy patients developing biochemical or symptomatic hypocalcemia within 24 h after the procedure. The prophylactic administration of steroids was both safe and effective, suggesting that it warrants consideration as a component of routine clinical care. However, additional prospective work will be vital to validate the efficacy of dexamethasone as a means of preventing objective hypocalcemia in this patient population. [ABSTRACT FROM AUTHOR]

In order to simplify the dynamic equation of tank and design the controller conveniently, the barrel is often regarded as a rigid body in the previous tank barrel model. However, the barrel whose structure is a long straight pipe, is a typical flexible body in practice, it will affect the controller performance if it is directly treated as a rigid body. In this paper, we consider the flexibility of barrel and design a backstepping controller firstly. Then, Matlab and RecurDyn co-simulation were combined to compare the tracking performance of the method under different road excitation. The results show that backstepping control can adjust the muzzle angle of the flexible barrel in real-time. [ABSTRACT FROM AUTHOR]

It is well known that the biological composites have superior mechanical properties due to their exquisite multilevel structural hierarchy. However, the underlying mechanisms of the roles of this hierarchical design in the toughness of the biocomposites remain elusive. In this paper, the deformation and fracture mechanism of multilevel hierarchical structures are explored by molecular dynamics simulations. The effects of the multilevel design on fracture toughness, nonlinear deformation of soft matrix, and the crack path pattern were quantitatively analyzed. We showed that the toughness of composites is closely associated with the pattern of the crack path and the nonlinear deformation of the matrix. Additionally, the structure with a higher level of hierarchy exhibit higher toughness, which is less sensitive to the geometrical change of inclusions, such as the aspect ratio and the staggered ratio. This work provides more theoretical evidence of the toughening mechanism of the multilevel hierarchy in fracture toughness of biological materials via new methods of analyzing fracture of multilevel structures and provides guidelines for the design of high-performance engineering materials. [ABSTRACT FROM AUTHOR]

Secondary eyewall formation (SEF) could be considered as the aggregation of a convective-ring coupling with a tangential wind maximum outside the primary eyewall of a tropical cyclone (TC). The dynamics of SEF are investigated using idealized simulations based on a set of triplet experiments, whose differences are only in the initial outer-core wind speed. The triplet experiments indicate that the unbalanced boundary layer (BL) process driven by outer rainbands (ORBs) is essential for the canonical SEF. The developments of a secondary tangential wind maximum and a secondary convective ring are governed by two different pathways, which are well coupled in the canonical SEF. Compared with inner/suppressed rainbands, the downwind stratiform sectors of ORBs drive significant stronger BL convergence at its radially inward side, which fastens up the SEF region and links the two pathways. In the wind-maximum formation pathway, the positive feedback among the BL convergence, supergradient force, and relative vorticity within the BL dominates the spinup of a secondary tangential wind maximum. In the convective-ring formation pathway, the BL convergence contributes to the ascending motion through the frictional-forced updraft and accelerated outflow associated with the supergradient force above the BL. Driven only by inner rainbands, the simulated vortex develops a fake SEF with only the secondary convective ring since the rainband-driven BL convergence is less enhanced and thus fails to maintain the BL positive feedback in the wind-maximum pathway. Therefore, only ORBs can promote the canonical SEF. It also infers that any environmental/physical conditions favorable for the development of ORBs will ultimately contribute to SEF. [ABSTRACT FROM AUTHOR]

Although face processing has been studied extensively, the dynamics of how faceselective cortical areas are engaged remains unclear. Here, we uncovered the timing of activation in core face-selective regions using functional Magnetic Resonance Imaging and Magnetoencephalography in humans. Processing of normal faces started in the posterior occipital areas and then proceeded to anterior regions. This bottom-up processing sequence was also observed even when internal facial features were misarranged. However, processing of two-tone Mooney faces lacking explicit prototypical facial features engaged top-down projection from the right posterior fusiform face area to right occipital face area. Further, face-specific responses elicited by contextual cues alone emerged simultaneously in the right ventral face-selective regions, suggesting parallel contextual facilitation. Together, our findings chronicle the precise timing of bottom-up, top-down, as well as context-facilitated processing sequences in the occipital-temporal face network, highlighting the importance of the top-down operations especially when faced with incomplete or ambiguous input. [ABSTRACT FROM AUTHOR]

In this paper, an anti-jamming front-end is proposed for the satellite navigation receiver. Firstly, a seven-element receiving antenna array and an eightchannel (seven receiving channels and one calibration channel) radio frequency (RF) module are devised. Then, the interference suppression module based on the linear constraint minimum variance (LCMV) criterion are designed and analyzed. By using the LCMV-PI algorithm, the spatial domain information of the signal can be used to effectively suppress the interference. In addition, considering that the channel inconsistency will adversely affect the interference suppression algorithm and subsequent signal acquisition and tracking, a channel equalization scheme is devised to correct the channel inconsistency. [ABSTRACT FROM AUTHOR]

During the first 2 postnatal years, cortical thickness of the human brain develops dynamically and spatially heterogeneously and likely peaks between 1 and 2 y of age. The striking development renders this period critical for later cognitive outcomes and vulnerable to early neurodevelopmental disorders. However, due to the difficulties in longitudinal infant brain MRI acquisition and processing, our knowledge still remains limited on the dynamic changes, peak age, and spatial heterogeneities of cortical thickness during infancy. To fill this knowledge gap, in this study, we discover the developmental regionalization of cortical thickness, i.e., developmentally distinct regions, each of which is composed of a set of codeveloping cortical vertices, for better understanding of the spatiotemporal heterogeneities of cortical thickness development. We leverage an infant-dedicated computational pipeline, an advanced multivariate analysis method (i.e., nonnegative matrix factorization), and a densely sampled longitudinal dataset with 210 serial MRI scans from 43 healthy infants, with each infant being scheduled to have 7 longitudinal scans at around 1, 3, 6, 9, 12, 18, and 24 mo of age. Our results suggest that, during the first 2 y, the whole-brain average cortical thickness increases rapidly and reaches a plateau at about 14 mo of age and then decreases at a slow pace thereafter. More importantly, each discovered region is structurally and functionally meaningful and exhibits a distinctive developmental pattern, with several regions peaking at varied ages while others keep increasing in the first 2 postnatal years. Our findings provide valuable references and insights for early brain development. [ABSTRACT FROM AUTHOR]

A two-component closed-shell coupled-cluster (CC) approach using relativistic effective core potentials with spin-orbit coupling included in the post-Hartree–Fock treatment is proposed and implemented at the CC singles and doubles (CCSD) level as well as at the CCSD level augmented by a perturbative treatment of triple excitations [CCSD(T)]. The latter invokes as an additional approximation the neglect of the occupied-occupied and virtual-virtual blocks of the spin-orbit coupling matrix in order to avoid the iterative N7 steps in the treatment of triple excitations. The computational effort of the implemented two-component CC methods is about 10–15 times that of its corresponding nonrelativistic counterpart, which needs to be compared to the by a factor of 32 higher cost for fully relativistic schemes and schemes with spin-orbit coupling included already at the Hartree–Fock self-consistent field (HF-SCF) level. This substantial computational saving is due to the use of real molecular orbitals and real two-electron integrals. Results on 5p-, 6p-, and 7p-block element compounds show that the bond lengths and harmonic frequencies obtained with the present two-component CCSD method agree well with those computed with the CCSD approach including spin-orbit coupling at the HF-SCF level even for the 7p-block element compounds. As for the CCSD(T) approach, high accuracy for 5p- and 6p-block element compounds is retained. However, the difference in bond lengths and harmonic frequencies becomes somewhat more pronounced for the 7p-block element compounds. [ABSTRACT FROM AUTHOR]

Time-dependent density-functional theory/localized density matrix method (TDDFT/LDM) was developed to calculate the excited state energy, absorption spectrum and dynamic polarizability. In the present work we generalize it to calculate the dynamic hyperpolarizabilities in both time and frequency domains. We show that in the frequency domain the 2n+1 rule can be derived readily and the dynamic hyperpolarizabilities are thus calculated efficiently. Although the time-domain TDDFT/LDM is time consuming, its implementation is straightforward because the evaluation of the derivatives of exchange-correlation potential with respect to electron density is avoided. Moreover, the time-domain method can be used to simulate higher order response which is very difficult to be calculated with the frequency-domain method. [ABSTRACT FROM AUTHOR]

A density matrix based time-dependent density functional theory is extended in the present work. Chebyshev expansion is introduced to propagate the linear response of the reduced single-electron density matrix upon the application of a time-domain δ-type external potential. The Chebyshev expansion method is more efficient and accurate than the previous fourth-order Runge-Kutta method and removes a numerical divergence problem. The discrete Fourier transformation and filter diagonalization of the first-order dipole moment are implemented to determine the excited state energies. It is found that the filter diagonalization leads to highly accurate values for the excited state energies. Finally, the density matrix based time-dependent density functional is generalized to calculate the energies of singlet-triplet excitations. [ABSTRACT FROM AUTHOR]

Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O2 are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA). The calculated negative highest occupied molecular orbital energy (-[variant_greek_epsilon]HOMO) is compared with the energy difference ionization potential for five exchange correlation functionals consisting of the local density approximation (LDAxc), gradient corrected Becke exchange plus Perdew correlation (B88X+P86C), gradient regulated asymptotic correction (GRAC), statistical average of orbital potentials (SAOP), and van Leeuwen and Baerends asymptotically correct potential (LB94). The potential energy curves calculated using TDDFT with the TDA at internuclear distances from 1.0 to 1.8 Å are divided into three groups according to the electron configurations. The 1πu41πg2 electron configuration gives rise to the X 3Σg-, a 1Δg, and b 1Σg+ states; the 1πu31πg3 electron configuration gives rise to the c 1Σu-, C 3Δu, and A 3Σu+ states; and the B 3Σu-, A 1Δu, and f 1Σu+ states are determined by the mixing of two or more electron configurations. The excitation spectrum of the oxygen molecule, calculated with the aforementioned exchange correlation functionals, shows that the results are quite sensitive to the choice of functional. The LDAxc and the B88X+P86C functionals produce similar spectroscopic patterns with a single strongly absorbing band positioned at 19.82 and 19.72 eV, respectively, while the asymptotically corrected exchange correlation functionals of the SAOP and the LB94 varieties yield similar excitation spectra where the computed strongly absorbing band is located at 16.09 and 16.42 eV, respectively. However, all of the exchange correlation functionals yield only one strongly absorbing band (oscillator strength greater than 0.1) in the energy interval of 0–20 eV, which is assigned to a X 3Σg- to 3Σu- transition. Furthermore, the oxygen molecule has a rich spectrum in the energy range of 14–20 eV and no spin allowed absorption bands are predicted to be observed in the range of 0–6 eV. [ABSTRACT FROM AUTHOR]

In the present work we have proposed an approximate time-dependent density-functional theory (TDDFT) formalism to deal with the influence of spin-orbit coupling effect on the excitation energies for closed-shell systems. In this formalism scalar relativistic TDDFT calculations are first performed to determine the lowest single-group excited states and the spin-orbit coupling operator is applied to these single-group excited states to obtain the excitation energies with spin-orbit coupling effects included. The computational effort of the present method is much smaller than that of the two-component TDDFT formalism and this method can be applied to medium-size systems containing heavy elements. The compositions of the double-group excited states in terms of single-group singlet and triplet excited states are obtained automatically from the calculations. The calculated excitation energies based on the present formalism show that this formalism affords reasonable excitation energies for transitions not involving 5p and 6p orbitals. For transitions involving 5p orbitals, one can still obtain acceptable results for excitations with a small truncation error, while the formalism will fail for transitions involving 6p orbitals, especially 6p1/2 spinors. [ABSTRACT FROM AUTHOR]

In the present work, we propose a relativistic time-dependent density-functional theory (TDDFT) based on the two-component zeroth-order regular approximation and a noncollinear exchange-correlation (XC) functional. This two-component TDDFT formalism has the correct nonrelativistic limit and affords the correct threefold degeneracy of triplet excitations. The relativistic TDDFT formalism is implemented into the AMSTERDAM DENSITY FUNCTIONAL program package for closed-shell systems with full use of double-group symmetry to reduce the computational effort and facilitate the assignments. The performance of the formalism is tested on some closed-shell atoms, ions, and a few diatomic molecules containing heavy elements. The results show that the fine structure of the excited states for most atoms and ions studied here can be accurately accounted for with a proper XC potential. For the excitation energies of the molecules studied here, the present formalism shows promise and the error encountered is comparable to that of nonrelativistic TDDFT calculations on light elements. [ABSTRACT FROM AUTHOR]

Background: Mutations in LPS-responsive and beige-like anchor (LRBA) gene in patients were firstly described to associate with a syndrome of immune deficiency and autoimmunity in 2012. However, there was still no LRBA deficient patient reported in China. Objectives: We present a Chinese patient with heterozygous LRBA gene mutations with his clinical, immunological and genetic features. Methods: Patient's clinical data was collected and analyzed. Laboratory results included lymphocyte subsets analysis and immunoglobulin quantification. Targeted gene capture followed by next-generation sequencing was used to identify the gene mutations, and flow cytometry assay was used to analyze B cell immunophenotyping of this patient. Results: The patient mainly suffered from recurrent respiratory tract infections, EBV-associated lymphoproliferative disease and systemic vasculitis. Heterozygous LRBA gene mutations were identified in the patient, which were inherited from his parents, respectively. B cell immunophenotyping revealed that he had decreased total B cells, bone marrow progenitor B cell subsets (HSC, CLP, Pro-B and Pre-B cells), immature B cells, non-switched memory B cells, switched memory B cells and B1 cell subsets. Besides, he had extremely high level of IgE. Conclusions: Herein, we firstly report a patient with heterozygous LRBA gene mutations in China. LRBA might play an important role in B cell development. [ABSTRACT FROM AUTHOR]

Understanding the characteristics of water use efficiency (WUE) could enhance our understanding of the integrated response of terrestrial ecosystems to climate change. In this study, the vegetation photosynthesis model (VPM) and the revised remote sensing-Penman Monteith (RRS-PM) model were used to characterize the spatial-temporal dynamics of gross primary productivity (GPP) and evapotranspiration (ET) in the Yangtze River Delta (YRD) region. Our predicted GPP and ET results were in the range of those reported by other models. To be specific, the RRS-PM model could explain 85% of the variability in ET at the Anji site, China. The root mean square error between the simulation value and the measured ET was 8.543 mm month-1. For the evergreen broadleaf forest, deciduous needle leaf forest and deciduous broadleaf forest, GPP decreased and ET increased, thus the WUE = (GPP/ET) inevitably decreased. The increase in WUE in grassland was due to the decreased ET, for which the rate of decrease was greater than for GPP. For the spatial distribution of WUE, the maximum value occurred in the southern and northeastern parts of the YRD region, while the minimum value was distributed in the middle and northwest. This is likely due to the different land-cover types. In the south, there is more forest, while in the north the land-cover type is almost entirely cropland. In our study, GPP increased with increasing LAI across all of the plant function types. However, ET only increased with LAI when LAI was less than 2 m2 m-2 across all of the plant function types, once LAI was larger than 2 m2 m-2, ET did not continue to increase with LAI. [ABSTRACT FROM AUTHOR]