Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of react...Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.展开更多
In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potentia...In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potential depends on the density only,the individual parts,the Pauli kinetic energy and the exchange-correlation energy,however,are orbital dependent and as such mutually influence each other.The numerical investigation is performed for the orbital-based non-interacting Kohn-Sham system in order to avoid additional effects due to further approximations of the kinetic energy.The numerical influence of the exchange-correlation functional on the non-interacting kinetic energy is shown to be of the orderof a few Hartrees.For chemical purposes,however,the energetic performance as a function of the nuclear coordinates is much more important than total energies.Therefore,the effect on the bond dissociation curve was studied exemplarily for the carbon monoxide.The data reveals that,the mutual influence between the exchange-correlation functional and the kinetic energy has a significant influence on bond dissociation energies and bond distances.Therefore,the effect of the exchange-correlation treatment must be considered in the design of orbital-free density functional approximations for the kinetic energy.展开更多
Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies prov...Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.展开更多
In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals i...In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals in Density Functional Theory (DFT) with the CASTEP code. The optimized lattice parameters are quite similar for all the functionals. The electronic properties have shown that RbSrBr3 perovskite is a wide direct band gap compound with a band gap energy ranging from 4.296 eV to 4.494 eV for all the functionals. The mechanical parameters like elastic constants, Young’s modulus, Shear modulus, Poisson’s ratio, Pugh’s ratio, and an anisotropic factor reveal that the RbSrBr3 perovskite has ductile behavior and an anisotropic nature which signifies the mechanical stability of the compound. The Debye temperature might withstand lattice vibration heat. High absorption coefficient (>104 cm−1), high optical conductivity, and very low reflectivity have been found in the RbSrBr3 perovskite for all functions. The computed findings on the RbSrBr3 perovskite suggested that the presented studied material is potentially applicable for photodetector and optoelectronic devices.展开更多
By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models....By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchangecorrelation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into accotmt the case of non-uniform electron density, and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory （DFT）, and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation.展开更多
A growing global population and the increasing prevalence of diet-related health issues such as“hidden hunger”,obesity,hypertension,and diabetes necessitate a fundamental rethinking of crop design and breeding.Synth...A growing global population and the increasing prevalence of diet-related health issues such as“hidden hunger”,obesity,hypertension,and diabetes necessitate a fundamental rethinking of crop design and breeding.Synthetic metabolic engineering offers a method to modify and redesign metabolic pathways to increase the nutritional value of crops.We summarize recent advances in the biofortification of key nutrients including provitamin A,vitamin C,vitamin B9,iron,zinc,anthocyanins,flavonoids,and unsaturated fatty acids.We discuss the potential of multi-gene stacking,gene editing,enzyme engineering,and artificial intelligence in synthetic metabolic engineering.We propose future research directions and potential solutions centered on leveraging AI-driven systems biology,precision gene editing,enzyme engineering,agrobacterium-mediated genotype-independent transformation,and modular metabolic engineering strategies to develop next-generation nutritionally enhanced super crops and transform global food systems.展开更多
This study investigates the properties of high-purity starches extracted from Polygonum multiflorum(PMS)and Smilax glabra(SGS).The starches were characterized by scanning electron microscopy,Fouriertransform infrared ...This study investigates the properties of high-purity starches extracted from Polygonum multiflorum(PMS)and Smilax glabra(SGS).The starches were characterized by scanning electron microscopy,Fouriertransform infrared spectroscopy,X-ray diffraction,high-performance anion-exchange chromatography,and differential scanning calorimetry.Significant differences were observed in their morphological,physicochemical,and functional properties.PMS had a smaller particle size(13.68 μm),irregular polygonal shape,A-type,lower water absorption(62.67 %),and higher oil absorption(51.17 %).In contrast,SGS exhibited larger particles(31.75 μm),a nearly spherical shape,B-type,higher crystallinity(50.66 %),and greater amylose content(21.54 %),with superior thermal stability,shear resistance,and gelatinization enthalpy.SGS also contained higher resistant starch(83.28 %) and longer average chain length(20.58 %),but showed lower solubility,swelling power,light transmittance,and freeze-thaw stability.The physicochemical properties differences in crystal pattern and particle morphology between PMS and SGS lead to distinct behaviors during in vitro digestion and fermentation.These findings highlight the potential of medicinal plant starches in functional ingredients and industrial processes.展开更多
Spinal cord injury represents a severe form of central nervous system trauma for which effective treatments remain limited.Microglia is the resident immune cells of the central nervous system,play a critical role in s...Spinal cord injury represents a severe form of central nervous system trauma for which effective treatments remain limited.Microglia is the resident immune cells of the central nervous system,play a critical role in spinal cord injury.Previous studies have shown that microglia can promote neuronal survival by phagocytosing dead cells and debris and by releasing neuroprotective and anti-inflammatory factors.However,excessive activation of microglia can lead to persistent inflammation and contribute to the formation of glial scars,which hinder axonal regeneration.Despite this,the precise role and mechanisms of microglia during the acute phase of spinal cord injury remain controversial and poorly understood.To elucidate the role of microglia in spinal cord injury,we employed the colony-stimulating factor 1 receptor inhibitor PLX5622 to deplete microglia.We observed that sustained depletion of microglia resulted in an expansion of the lesion area,downregulation of brain-derived neurotrophic factor,and impaired functional recovery after spinal cord injury.Next,we generated a transgenic mouse line with conditional overexpression of brain-derived neurotrophic factor specifically in microglia.We found that brain-derived neurotrophic factor overexpression in microglia increased angiogenesis and blood flow following spinal cord injury and facilitated the recovery of hindlimb motor function.Additionally,brain-derived neurotrophic factor overexpression in microglia reduced inflammation and neuronal apoptosis during the acute phase of spinal cord injury.Furthermore,through using specific transgenic mouse lines,TMEM119,and the colony-stimulating factor 1 receptor inhibitor PLX73086,we demonstrated that the neuroprotective effects were predominantly due to brain-derived neurotrophic factor overexpression in microglia rather than macrophages.In conclusion,our findings suggest the critical role of microglia in the formation of protective glial scars.Depleting microglia is detrimental to recovery of spinal cord injury,whereas targeting brain-derived neurotrophic factor overexpression in microglia represents a promising and novel therapeutic strategy to enhance motor function recovery in patients with spinal cord injury.展开更多
Nickel-catalyzed borylation of aryl nonaflates with B2pin2 could be realized,which proceeded effectively by means of C—O bond functionalization to afford a wide variety of valuable arylboronates in moderate to excell...Nickel-catalyzed borylation of aryl nonaflates with B2pin2 could be realized,which proceeded effectively by means of C—O bond functionalization to afford a wide variety of valuable arylboronates in moderate to excellent yields with good functionality compatibility.In addition,the gram-scale synthesis and the application of the approach in the late-stage elaboration of aryl nonaflate derived from pterostilbene could also be achieved.展开更多
This study aims to explore the impact of fatigue induced by different limb exercises on cerebral cortical oxygenation levels and functional connectivity strength using functional near-infrared spectroscopy(fNIRS).Fati...This study aims to explore the impact of fatigue induced by different limb exercises on cerebral cortical oxygenation levels and functional connectivity strength using functional near-infrared spectroscopy(fNIRS).Fatigue was induced using an upper limb ergometer or a lower limb ergometer,with the load increasing gradually each minute.fNIRS covering the prefrontal cortex and motor cortex were used to collect data during the resting state,both before and after fatigue induction.A two-way ANOVA was conducted to examine differences in oxyhemoglobin(HbO_(2))and functional connectivity before and after fatigue induction in both groups,with the significance level set at 0.05.Exercise-induced fatigue in both the upper and lower limbs leads to a significant decrease in cerebral cortical oxygenation levels.Upper limb fatigue leads to a significant reduction in functional connectivity,there were significant decreases in connectivity within the motor cortex,between the motor cortex and frontal regions,and between the right ventrolateral prefrontal cortex and other frontal regions.Conversely,no significant changes were observed before and after lower limb fatigue.Future studies should focus on examining the extent to which how changes in the cerebral cortex,induced by exercise fatigue,are linked to exercise-and/or performance-related outcomes.展开更多
Functional gastrointestinal disorders(FGIDs),including irritable bowel syndrome(IBS),functional dyspepsia(FD),and gastroesophageal reflux disease(GERD),present persistent diagnostic and therapeutic challenges due to s...Functional gastrointestinal disorders(FGIDs),including irritable bowel syndrome(IBS),functional dyspepsia(FD),and gastroesophageal reflux disease(GERD),present persistent diagnostic and therapeutic challenges due to symptom heterogeneity and the absence of reliable biomarkers.Artificial intelligence(AI)enables the integration of multimodal data to enhance FGID management through precision diagnostics and preventive healthcare.This minireview summarizes recent advancements in AI applications for FGIDs,highlighting progress in diagnostic accuracy,subtype classification,personalized interventions,and preventive strategies inspired by the traditional Chinese medicine concept of“treating the undiseased”.Machine learning and deep learning algorithms have demonstrated value in improving IBS diagnosis,refining FD neuro-gastrointestinal subtyping,and screening for GERD-related complications.Moreover,AI supports dietary,psychological,and integrative medicine-based interventions to improve patient adherence and quality of life.Nonetheless,key challenges remain,including data heterogeneity,limited model interpretability,and the need for robust clinical validation.Future directions emphasize interdisciplinary collaboration,the development of multimodal and explainable AI models,and the creation of patientcentered platforms to facilitate a shift from reactive treatment to proactive prevention.This review provides a systematic framework to guide the clinical application and theoretical innovation of AI in FGIDs.展开更多
In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the...In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the critical elementary reaction of molybdenum catalysis.However,the relevant density functional theory(DFT)studies are relatively scarce,especially regarding the rational selection of functionals.In this work,14 functionals were employed to investigate the Mo-catalyzed carbonyl oxidative addition step.A benchmark study was carried out to evaluate their performance in structure optimization and energy calculation.Analyses of mean absolute error(MAE)and mean squared error(MSE)indicated that the B3LYP-D3(BJ),TPSSh,and ωB97X-D functionals exhibited superior performance in structure optimization.Using the DLPNO-CCSD(T)functional as the reference,the M06,M06-L,and MN15-L functionals exhibited good performance for energy calculation based on the structures optimized using the B3LYP-D3(BJ)functional.In particular,MN15-L provided the best performance with the smallest MAE and MSE.展开更多
Aspergillus species are ubiquitous fungi that produce mycotoxins(secondary metabolites)known as sterigmatocystin and aflatoxins in many different kinds of foods,which leads to serious contamination in agricultural pro...Aspergillus species are ubiquitous fungi that produce mycotoxins(secondary metabolites)known as sterigmatocystin and aflatoxins in many different kinds of foods,which leads to serious contamination in agricultural products,thereby endangering human health.Extensive studies on Aspergillus fungi have been conducted on growth and development,aflatoxin biosynthesis,and their interactions with environment.Here,we summarized a series of functional genes of the main Aspergillus fungi relative to toxins occurrence in foods,which revealed the signal transduction mechanisms of their involvement in growth and development,toxin production,and response to light,anticipating providing theoretical guidance on developing control and prevention technologies for mycotoxin contamination in agricultural products to ensure food safety.展开更多
Given the broad applicability of carbazole structural moieties in materials science and medicinal chemistry,significant efforts have been devoted to developing efficient synthetic catalytic methodologies to access thi...Given the broad applicability of carbazole structural moieties in materials science and medicinal chemistry,significant efforts have been devoted to developing efficient synthetic catalytic methodologies to access this valuable scaffold.Catalyzed direct Csp^(2)-H functionalization provides an effective and costefficient approach to synthesizing carbazoles from simple and readily available starting materials,ensuring a promising path characterized by excellent atom and step economy.This review highlights the substantial progress made in the last 10 years in advancing catalytic Csp^(2)-H functionalization techniques for synthesizing carbazoles.展开更多
Background:Aging is a key risk factor for human health,causing damage to the brain and liver tissues.Accumulating evidence indicates that oxidative stress is a critical driver of the aging process.Shuangshen tablet(SS...Background:Aging is a key risk factor for human health,causing damage to the brain and liver tissues.Accumulating evidence indicates that oxidative stress is a critical driver of the aging process.Shuangshen tablet(SST),a functional food formulated with Ginseng Radix et Rhizoma and Apostichopus japonicus as main ingredients,possesses potential antioxidant and anti-aging properties.Thus,this study aimed to evaluate the anti-aging effects of SST using a D-galactose-induced aging model.Methods:The formula of SST was optimized via single-factor experiments and response surface methodology.Chemical components of SST were identified by UHPLC-Q-Exactive Orbitrap HRMS,and their in vitro antioxidant activity was determined.D-galactose-induced aging mice were intervened with SST,followed by detection of serum oxidative stress and pro-inflammatory factor levels,as well as the activities of superoxide dismutase(SOD),catalase(CAT),glutathione peroxidase(GSH-Px),and malondialdehyde(MDA)content in brain and liver tissues.Hematoxylin and eosin(HE)staining was used to observe brain and liver histopathological changes.Mechanistic studies were conducted to analyze the protein expression levels of Nrf2-HO-1 pathway-related proteins,phosphorylated PI3K(p-PI3K),and phosphorylated AKT(p-AKT).Acute and subacute toxicity tests were performed to evaluate the safety of SST.Results:A total of 46 active components were identified from SST,including ketones,terpenes,phenylpropanoids,and organic acids.SST intervention significantly regulated serum oxidative stress and pro-inflammatory factor levels in aging mice:it reduced MDA content in brain and liver tissues,increased SOD,CAT,and GSH-Px activities,and decreased serum tumor necrosis factor-alpha(TNF-α),interleukin-6(IL-6),and interleukin-1β(IL-1β)levels.HE staining showed that SST alleviated D-galactose-induced brain and liver damage.Mechanistically,SST mitigated oxidative damage by activating the Nrf2-HO-1 pathway and upregulating the protein expression of p-PI3K and p-AKT.Acute and subacute toxicity tests confirmed the safety of SST.Conclusion:SST can effectively delay the D-galactose-induced aging process by improving the oxidative stress signaling pathway,providing a theoretical basis for the development of antioxidant functional foods.展开更多
Background This study compared knee osteoarthritis(OA)outcomes specific to pain,physical function,and quality of life in later life based on strength training(ST)participation over a lifetime.Methods Participants from...Background This study compared knee osteoarthritis(OA)outcomes specific to pain,physical function,and quality of life in later life based on strength training(ST)participation over a lifetime.Methods Participants from the Osteoarthritis Initiative(n=3192)were grouped by ST engagement during ages 12–18 years,19–34 years,35–49 years,and 50+years.Participants were categorized as:No ST(no ST at any point;61.7±9.0 years(mean±SD)),Some ST(engaged in ST during 1–3 life stages;58.9±8.7 years),and Lifelong ST(consistently engaged in ST across all life stages;55.6±8.1 years).Measures were collected at baseline and Year 4:Western Ontario and McMaster Universities Osteoarthritis Index Scores(WOMAC;pain,daily activities),Knee Injury and Osteoarthritis Outcome Score(KOOS;sports,recreation),Physical Activity Score for the Elderly(PASE),Short Form-12 Physical Component Score(SF-12 PCS),mobility disability,chair rise time,and walking speed(20 m and 400 m).Results At Year 4,the Lifelong ST group reported better WOMAC activity scores in the right knee along with better WOMAC pain,KOOS sports/recreation,and PASE scores compared to other groups(p<0.05).The Lifelong ST group had the lowest incidence of mobility disability of all groups(0.8%vs.2.3%–4.1%;p=0.015)and maintained the fastest walking speeds in Year 4.Conclusion For those with knee OA,ST throughout life may help preserve function and mobility,allowing for greater physical activity engagement while keeping pain levels relatively lower.展开更多
Photosynthesis of H_(2)O_(2)via sustainable biomass-derived carbon catalysts facilitate the conversion of renewable resources into valuable chemicals.However,the regulatory function of surface functional groups over r...Photosynthesis of H_(2)O_(2)via sustainable biomass-derived carbon catalysts facilitate the conversion of renewable resources into valuable chemicals.However,the regulatory function of surface functional groups over reaction kinetics has not been sufficiently investigated.Herein,hydrothermal carbon spheres(CS)rich in oxygencontaining functional groups demonstrated a remarkably high H_(2)O_(2)production rate(653μmol/(g·h))in both pure water and actual seawater,even in the absence of any sacrificial agent.Meanwhile,the catalyst demonstrates outstanding activity(92%conversion and>99%selectivity)in the visible-light-driven photocatalytic oxidation of benzylamine to imines.Comprehensive analysis reveals that CS was rich in surface oxygen-containing functional groups,a feature strongly associated with its high photocatalytic efficiency.The observed positive Zeta potential of CS in seawater likely diminished the electrostatic repulsion against the positively charged intermediates,thereby facilitating their accumulation at the liquid-solid interface.This work proposes a strategic framework for developing metal-free photocatalysts from biomass,offering a sustainable pathway for photocatalytic applications.展开更多
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse ...Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse of warm dense matter theory is thermal density functional theory(DFT),which,however,suffers from two limitations:(i)its accuracy can depend on the utilized exchange-correlation functional,which has to be approximated,and(ii)it is generally limited to single-electron properties such as the density distribution.Here,we present a new ansatz combining time-dependent DFT results for the dynamic structure factor S_(ee)(q,ω)with static DFT results for the density response.This allows us to estimate the electron-electron static structure factor S_(ee)(q)of warm dense hydrogen with high accuracy over a broad range of densities and temperatures.In addition to its value for the study of warm dense matter,our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.展开更多
Graphitic carbon nitride(g-CN)stands out as the most promising candidate for solar energy conversion owing to its easy preparation,metal-free nature,flexible molecular structure,moderate bandgap,and excellent thermal/...Graphitic carbon nitride(g-CN)stands out as the most promising candidate for solar energy conversion owing to its easy preparation,metal-free nature,flexible molecular structure,moderate bandgap,and excellent thermal/chemical stability.To enhance the performance of intrinsic g-CN,a supramolecular self-assembly strategy has been proposed to regulate the molecular structure of supramolecular precursors through non-covalent interactions across molecular building blocks,thereby optimizing the electronic structure of g-CN.This review provides a comprehensive overview of the recent progress in supramolecular self-assembly-derived graphitic carbon nitride(SM-CN)from both experimental and theoretical computational research in synthesis strategies,including synthesis methods and influencing factors,providing a theoretical foundation for the design of supramolecular assembly.It also discusses modification strategies,such as internal modification of the conjugated plane,interlayer optimization,and construction of heterointerfaces to improve the electronic structure of SM-CN owing to its unique layered structure.This review further summarizes the applications of SM-CN in environment and energy,including wastewater treatment,sterilization and disinfection/air purification,water splitting,H_(2)O_(2)production,organic synthesis/biomass conversion,CO_(2)reduction,photocatalytic coupling technology.Finally,perspectives and outlooks for the future development of SM-CN aim to inspire further innovation in the design and construction of high-performance SM-CN for broader applications.展开更多
Leaf thickness in rice critically influences photosynthetic efficiency and yield,yet its genetic basis remains poorly understood,with few functional genes previously characterized.In this study,we employ a pangenome-w...Leaf thickness in rice critically influences photosynthetic efficiency and yield,yet its genetic basis remains poorly understood,with few functional genes previously characterized.In this study,we employ a pangenome-wide association study(Pan-GWAS)on 302 diverse rice accessions from southern China,identifying 49 quantitative trait loci(QTLs)associated with leaf thickness.The most significant locus,qLT9,is fine-mapped to a 79-kb region on chromosome 9.Transcriptomic and genomic sequence analyses identify LOC_Os09g33480,which encodes a protein belonging to Multiple Organellar RNA Editing Factor family,as the key candidate gene.Overexpression and complementation transgenic experiments confirm LOC_Os09g33480(OsLT9)as the functional gene underlying qLT9,demonstrating a 24-bp Indel in its promoter correlates with the expression levels and leaf thickness.Notably,OsLT9 overexpression lines show not only thicker leaf,but also significantly enhanced photosynthetic efficiency and grain yield,establishing a link between leaf thickness modulation and yield enhancement.Population genomic analyses indicate strong selection for OsLT9 during domestication and breeding,with modern cultivars favoring thick leaf haplotype of OsLT9.This study establishes OsLT9 as a key regulator controlling leaf thickness in rice,and provides a valuable genetic resource for molecular breeding of high-yielding rice through optimization of plant architecture.展开更多
基金This work was supported by the Key Technologies R&D Program of China(No.2018YFA0208603)the National Natural Science Foundation of China(No.22172150 and No.91945302)+5 种基金the Chinese Academy of Sciences Key Project(QYZDJ-SSW-SLH054)the Start-up Funds of University of Science and Technology of China(No.KY2060000171)the National Natural Science Foundation of Anhui province(No.2108085QB62)USTC Research Funds of the Double First-Class Initiative(No.YD2060002012)K.C.Wong Education(No.GJTD-2020-15)highPerformance Computational Resources provided by the University of Science and Technology of China(http://scc.ustc.edu.cn)and Hefei Advanced Computing center.
文摘Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.
基金The project was supported by the Fund for Scientific Research in Flanders (FWO-Vlaanderen) for Research Grant G021115N.
文摘In this work it is shown that the kinetic energy and the exchange-correlation energy are mutual dependent on each other.This aspect is first derived in an orbital-free context.It is shown that the total Fermi potential depends on the density only,the individual parts,the Pauli kinetic energy and the exchange-correlation energy,however,are orbital dependent and as such mutually influence each other.The numerical investigation is performed for the orbital-based non-interacting Kohn-Sham system in order to avoid additional effects due to further approximations of the kinetic energy.The numerical influence of the exchange-correlation functional on the non-interacting kinetic energy is shown to be of the orderof a few Hartrees.For chemical purposes,however,the energetic performance as a function of the nuclear coordinates is much more important than total energies.Therefore,the effect on the bond dissociation curve was studied exemplarily for the carbon monoxide.The data reveals that,the mutual influence between the exchange-correlation functional and the kinetic energy has a significant influence on bond dissociation energies and bond distances.Therefore,the effect of the exchange-correlation treatment must be considered in the design of orbital-free density functional approximations for the kinetic energy.
文摘Calculation of total energies of the electronic ground states of atoms forms the basis for the frozen-core pseudopotentials used in atomistic calculations of much larger scale. Reference values for these energies provide a benchmark for the validation of new software to calculate such potentials. In addition, basic atomic-scale electronic properties such as the (first) ionization energy provide a simple check on the approximation used in the calculation method. We present a comparison of the total energies and ionization energies of atoms Z = 1 - 92 calculated in density functional theory with several levels of exchange-correlation functional and the Hartree-Fock method, comparing ionization energies to experiment. We also investigate the role of relativistic treatment on these energies.
文摘In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr3 perovskite has been investigated using various functionals in Density Functional Theory (DFT) with the CASTEP code. The optimized lattice parameters are quite similar for all the functionals. The electronic properties have shown that RbSrBr3 perovskite is a wide direct band gap compound with a band gap energy ranging from 4.296 eV to 4.494 eV for all the functionals. The mechanical parameters like elastic constants, Young’s modulus, Shear modulus, Poisson’s ratio, Pugh’s ratio, and an anisotropic factor reveal that the RbSrBr3 perovskite has ductile behavior and an anisotropic nature which signifies the mechanical stability of the compound. The Debye temperature might withstand lattice vibration heat. High absorption coefficient (>104 cm−1), high optical conductivity, and very low reflectivity have been found in the RbSrBr3 perovskite for all functions. The computed findings on the RbSrBr3 perovskite suggested that the presented studied material is potentially applicable for photodetector and optoelectronic devices.
基金supported by the National High Technology Research and Development Program of China(Grants Nos.2014CB920903 and 2011CBA00100)the National Natural Science Foundation of China(Grant Nos.11021262,107212303,10372107,11174337 and 11225418)+1 种基金the National Basic Research Program of China(Grants No.2012CB937500)the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grants No.20121101110046)
文摘By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchangecorrelation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into accotmt the case of non-uniform electron density, and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory （DFT）, and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation.
基金supported by grants from the Guangxi Science and Technology Major Project(GKAA24206023)the Biological Breeding-National Science and Technology Major Project(2024ZD04077)+2 种基金the National Natural Science Foundation of China(32272120)the National Key Research and Development Program of China(2024YFF1000800)the Guangdong Basic Research Center of Excellence for Precise Breeding of Future Crops Major Project(FCBRCE-202502,FCBRCE-202504).
文摘A growing global population and the increasing prevalence of diet-related health issues such as“hidden hunger”,obesity,hypertension,and diabetes necessitate a fundamental rethinking of crop design and breeding.Synthetic metabolic engineering offers a method to modify and redesign metabolic pathways to increase the nutritional value of crops.We summarize recent advances in the biofortification of key nutrients including provitamin A,vitamin C,vitamin B9,iron,zinc,anthocyanins,flavonoids,and unsaturated fatty acids.We discuss the potential of multi-gene stacking,gene editing,enzyme engineering,and artificial intelligence in synthetic metabolic engineering.We propose future research directions and potential solutions centered on leveraging AI-driven systems biology,precision gene editing,enzyme engineering,agrobacterium-mediated genotype-independent transformation,and modular metabolic engineering strategies to develop next-generation nutritionally enhanced super crops and transform global food systems.
基金supported by the National Natural Science Foundation of China (No.82174074)。
文摘This study investigates the properties of high-purity starches extracted from Polygonum multiflorum(PMS)and Smilax glabra(SGS).The starches were characterized by scanning electron microscopy,Fouriertransform infrared spectroscopy,X-ray diffraction,high-performance anion-exchange chromatography,and differential scanning calorimetry.Significant differences were observed in their morphological,physicochemical,and functional properties.PMS had a smaller particle size(13.68 μm),irregular polygonal shape,A-type,lower water absorption(62.67 %),and higher oil absorption(51.17 %).In contrast,SGS exhibited larger particles(31.75 μm),a nearly spherical shape,B-type,higher crystallinity(50.66 %),and greater amylose content(21.54 %),with superior thermal stability,shear resistance,and gelatinization enthalpy.SGS also contained higher resistant starch(83.28 %) and longer average chain length(20.58 %),but showed lower solubility,swelling power,light transmittance,and freeze-thaw stability.The physicochemical properties differences in crystal pattern and particle morphology between PMS and SGS lead to distinct behaviors during in vitro digestion and fermentation.These findings highlight the potential of medicinal plant starches in functional ingredients and industrial processes.
基金supported by the National Natural Science Foundation of China,Nos.82072165 and 82272256(both to XM)the Key Project of Xiangyang Central Hospital,No.2023YZ03(to RM)。
文摘Spinal cord injury represents a severe form of central nervous system trauma for which effective treatments remain limited.Microglia is the resident immune cells of the central nervous system,play a critical role in spinal cord injury.Previous studies have shown that microglia can promote neuronal survival by phagocytosing dead cells and debris and by releasing neuroprotective and anti-inflammatory factors.However,excessive activation of microglia can lead to persistent inflammation and contribute to the formation of glial scars,which hinder axonal regeneration.Despite this,the precise role and mechanisms of microglia during the acute phase of spinal cord injury remain controversial and poorly understood.To elucidate the role of microglia in spinal cord injury,we employed the colony-stimulating factor 1 receptor inhibitor PLX5622 to deplete microglia.We observed that sustained depletion of microglia resulted in an expansion of the lesion area,downregulation of brain-derived neurotrophic factor,and impaired functional recovery after spinal cord injury.Next,we generated a transgenic mouse line with conditional overexpression of brain-derived neurotrophic factor specifically in microglia.We found that brain-derived neurotrophic factor overexpression in microglia increased angiogenesis and blood flow following spinal cord injury and facilitated the recovery of hindlimb motor function.Additionally,brain-derived neurotrophic factor overexpression in microglia reduced inflammation and neuronal apoptosis during the acute phase of spinal cord injury.Furthermore,through using specific transgenic mouse lines,TMEM119,and the colony-stimulating factor 1 receptor inhibitor PLX73086,we demonstrated that the neuroprotective effects were predominantly due to brain-derived neurotrophic factor overexpression in microglia rather than macrophages.In conclusion,our findings suggest the critical role of microglia in the formation of protective glial scars.Depleting microglia is detrimental to recovery of spinal cord injury,whereas targeting brain-derived neurotrophic factor overexpression in microglia represents a promising and novel therapeutic strategy to enhance motor function recovery in patients with spinal cord injury.
文摘Nickel-catalyzed borylation of aryl nonaflates with B2pin2 could be realized,which proceeded effectively by means of C—O bond functionalization to afford a wide variety of valuable arylboronates in moderate to excellent yields with good functionality compatibility.In addition,the gram-scale synthesis and the application of the approach in the late-stage elaboration of aryl nonaflate derived from pterostilbene could also be achieved.
基金supported by National Natural Science Foundation of China[NO.11932013].
文摘This study aims to explore the impact of fatigue induced by different limb exercises on cerebral cortical oxygenation levels and functional connectivity strength using functional near-infrared spectroscopy(fNIRS).Fatigue was induced using an upper limb ergometer or a lower limb ergometer,with the load increasing gradually each minute.fNIRS covering the prefrontal cortex and motor cortex were used to collect data during the resting state,both before and after fatigue induction.A two-way ANOVA was conducted to examine differences in oxyhemoglobin(HbO_(2))and functional connectivity before and after fatigue induction in both groups,with the significance level set at 0.05.Exercise-induced fatigue in both the upper and lower limbs leads to a significant decrease in cerebral cortical oxygenation levels.Upper limb fatigue leads to a significant reduction in functional connectivity,there were significant decreases in connectivity within the motor cortex,between the motor cortex and frontal regions,and between the right ventrolateral prefrontal cortex and other frontal regions.Conversely,no significant changes were observed before and after lower limb fatigue.Future studies should focus on examining the extent to which how changes in the cerebral cortex,induced by exercise fatigue,are linked to exercise-and/or performance-related outcomes.
基金Supported by The Natural Science Foundation of China,No.82374292the Plans for Major Provincial Science and Technology Projects of Anhui Province,No.202303a07020003the Innovation Team and Talents Cultivation Program of the National Administration of Traditional Chinese Medicine,No.ZYYCXTD-C-202401.
文摘Functional gastrointestinal disorders(FGIDs),including irritable bowel syndrome(IBS),functional dyspepsia(FD),and gastroesophageal reflux disease(GERD),present persistent diagnostic and therapeutic challenges due to symptom heterogeneity and the absence of reliable biomarkers.Artificial intelligence(AI)enables the integration of multimodal data to enhance FGID management through precision diagnostics and preventive healthcare.This minireview summarizes recent advancements in AI applications for FGIDs,highlighting progress in diagnostic accuracy,subtype classification,personalized interventions,and preventive strategies inspired by the traditional Chinese medicine concept of“treating the undiseased”.Machine learning and deep learning algorithms have demonstrated value in improving IBS diagnosis,refining FD neuro-gastrointestinal subtyping,and screening for GERD-related complications.Moreover,AI supports dietary,psychological,and integrative medicine-based interventions to improve patient adherence and quality of life.Nonetheless,key challenges remain,including data heterogeneity,limited model interpretability,and the need for robust clinical validation.Future directions emphasize interdisciplinary collaboration,the development of multimodal and explainable AI models,and the creation of patientcentered platforms to facilitate a shift from reactive treatment to proactive prevention.This review provides a systematic framework to guide the clinical application and theoretical innovation of AI in FGIDs.
基金Project supported by the Fundamental Research Funds for the Central Universities(No.2042025kf0052)。
文摘In molybdenum chemistry,the oxidative addition of o-quinone or 1,2-dicarbonyl compounds to molybdenum has been widely used in Mo-catalyzed C—C bond construction.The carbonyl oxidative addition to Mo(0)or Mo(Ⅱ)is the critical elementary reaction of molybdenum catalysis.However,the relevant density functional theory(DFT)studies are relatively scarce,especially regarding the rational selection of functionals.In this work,14 functionals were employed to investigate the Mo-catalyzed carbonyl oxidative addition step.A benchmark study was carried out to evaluate their performance in structure optimization and energy calculation.Analyses of mean absolute error(MAE)and mean squared error(MSE)indicated that the B3LYP-D3(BJ),TPSSh,and ωB97X-D functionals exhibited superior performance in structure optimization.Using the DLPNO-CCSD(T)functional as the reference,the M06,M06-L,and MN15-L functionals exhibited good performance for energy calculation based on the structures optimized using the B3LYP-D3(BJ)functional.In particular,MN15-L provided the best performance with the smallest MAE and MSE.
基金supported by the key project of National Natural Sciences Foundation of China(U22A20551,32030085)the Major Project of Hubei Hongshan Laboratory,China(2021hszd015)+2 种基金the Hubei Province Major Science and Technology Special Project,China(2023BBA002)the National Natural Sciences Foundation of China(U22A20551)the National Natural Science Foundation of China Excellent Youth Fund(32422072)。
文摘Aspergillus species are ubiquitous fungi that produce mycotoxins(secondary metabolites)known as sterigmatocystin and aflatoxins in many different kinds of foods,which leads to serious contamination in agricultural products,thereby endangering human health.Extensive studies on Aspergillus fungi have been conducted on growth and development,aflatoxin biosynthesis,and their interactions with environment.Here,we summarized a series of functional genes of the main Aspergillus fungi relative to toxins occurrence in foods,which revealed the signal transduction mechanisms of their involvement in growth and development,toxin production,and response to light,anticipating providing theoretical guidance on developing control and prevention technologies for mycotoxin contamination in agricultural products to ensure food safety.
基金support and funding by the European Union-Next Generation EU under the Italian Ministry of University and Research (MUR) National Innovation Ecosystem (No.ECS00000041-VITALITY and also “Ecosistema TECH4YOU-(Spoke 3-Goal 3.5)MUR is thanked for PRIN-PNRR 2022 project "P2022XKWH7-Circular Waste+3 种基金The University of Perugia is acknowledged for financial support to the university project “Fondo Ricerca di Ateneo,edizione 2022”The National Ph D program in Catalysis coordinated by the University of Perugia is also thankedthe financial supports of key research and development and technology transfer projects of Inner Mongolia Autonomous Region (No.2025KJHZ0008)major special projects of science and technology of Ordos (No.2022EEDSKJZDZX003)。
文摘Given the broad applicability of carbazole structural moieties in materials science and medicinal chemistry,significant efforts have been devoted to developing efficient synthetic catalytic methodologies to access this valuable scaffold.Catalyzed direct Csp^(2)-H functionalization provides an effective and costefficient approach to synthesizing carbazoles from simple and readily available starting materials,ensuring a promising path characterized by excellent atom and step economy.This review highlights the substantial progress made in the last 10 years in advancing catalytic Csp^(2)-H functionalization techniques for synthesizing carbazoles.
基金funded by Jilin Provincial Science and Technology Development Plan Project-Research and Development of Shuangshen Tablets(20210401123YY)Jilin Provincial Science and Technology Development Plan Project-Jilin Province High-quality and Authentic Medicinal Materials(Ginseng)Science and Technology Demonstration Base+(Ji'an Dadi Ginseng Industry Co.,Ltd.Ginseng Planting Base)(20220401114YY)Scientific Research Fund of Hebei Normal University of Science&Technology(2024YB019).
文摘Background:Aging is a key risk factor for human health,causing damage to the brain and liver tissues.Accumulating evidence indicates that oxidative stress is a critical driver of the aging process.Shuangshen tablet(SST),a functional food formulated with Ginseng Radix et Rhizoma and Apostichopus japonicus as main ingredients,possesses potential antioxidant and anti-aging properties.Thus,this study aimed to evaluate the anti-aging effects of SST using a D-galactose-induced aging model.Methods:The formula of SST was optimized via single-factor experiments and response surface methodology.Chemical components of SST were identified by UHPLC-Q-Exactive Orbitrap HRMS,and their in vitro antioxidant activity was determined.D-galactose-induced aging mice were intervened with SST,followed by detection of serum oxidative stress and pro-inflammatory factor levels,as well as the activities of superoxide dismutase(SOD),catalase(CAT),glutathione peroxidase(GSH-Px),and malondialdehyde(MDA)content in brain and liver tissues.Hematoxylin and eosin(HE)staining was used to observe brain and liver histopathological changes.Mechanistic studies were conducted to analyze the protein expression levels of Nrf2-HO-1 pathway-related proteins,phosphorylated PI3K(p-PI3K),and phosphorylated AKT(p-AKT).Acute and subacute toxicity tests were performed to evaluate the safety of SST.Results:A total of 46 active components were identified from SST,including ketones,terpenes,phenylpropanoids,and organic acids.SST intervention significantly regulated serum oxidative stress and pro-inflammatory factor levels in aging mice:it reduced MDA content in brain and liver tissues,increased SOD,CAT,and GSH-Px activities,and decreased serum tumor necrosis factor-alpha(TNF-α),interleukin-6(IL-6),and interleukin-1β(IL-1β)levels.HE staining showed that SST alleviated D-galactose-induced brain and liver damage.Mechanistically,SST mitigated oxidative damage by activating the Nrf2-HO-1 pathway and upregulating the protein expression of p-PI3K and p-AKT.Acute and subacute toxicity tests confirmed the safety of SST.Conclusion:SST can effectively delay the D-galactose-induced aging process by improving the oxidative stress signaling pathway,providing a theoretical basis for the development of antioxidant functional foods.
文摘Background This study compared knee osteoarthritis(OA)outcomes specific to pain,physical function,and quality of life in later life based on strength training(ST)participation over a lifetime.Methods Participants from the Osteoarthritis Initiative(n=3192)were grouped by ST engagement during ages 12–18 years,19–34 years,35–49 years,and 50+years.Participants were categorized as:No ST(no ST at any point;61.7±9.0 years(mean±SD)),Some ST(engaged in ST during 1–3 life stages;58.9±8.7 years),and Lifelong ST(consistently engaged in ST across all life stages;55.6±8.1 years).Measures were collected at baseline and Year 4:Western Ontario and McMaster Universities Osteoarthritis Index Scores(WOMAC;pain,daily activities),Knee Injury and Osteoarthritis Outcome Score(KOOS;sports,recreation),Physical Activity Score for the Elderly(PASE),Short Form-12 Physical Component Score(SF-12 PCS),mobility disability,chair rise time,and walking speed(20 m and 400 m).Results At Year 4,the Lifelong ST group reported better WOMAC activity scores in the right knee along with better WOMAC pain,KOOS sports/recreation,and PASE scores compared to other groups(p<0.05).The Lifelong ST group had the lowest incidence of mobility disability of all groups(0.8%vs.2.3%–4.1%;p=0.015)and maintained the fastest walking speeds in Year 4.Conclusion For those with knee OA,ST throughout life may help preserve function and mobility,allowing for greater physical activity engagement while keeping pain levels relatively lower.
基金Supported by the Natural Science Foundation of Shanxi Province(202203021222233,202203021212398,202203021212403)。
文摘Photosynthesis of H_(2)O_(2)via sustainable biomass-derived carbon catalysts facilitate the conversion of renewable resources into valuable chemicals.However,the regulatory function of surface functional groups over reaction kinetics has not been sufficiently investigated.Herein,hydrothermal carbon spheres(CS)rich in oxygencontaining functional groups demonstrated a remarkably high H_(2)O_(2)production rate(653μmol/(g·h))in both pure water and actual seawater,even in the absence of any sacrificial agent.Meanwhile,the catalyst demonstrates outstanding activity(92%conversion and>99%selectivity)in the visible-light-driven photocatalytic oxidation of benzylamine to imines.Comprehensive analysis reveals that CS was rich in surface oxygen-containing functional groups,a feature strongly associated with its high photocatalytic efficiency.The observed positive Zeta potential of CS in seawater likely diminished the electrostatic repulsion against the positively charged intermediates,thereby facilitating their accumulation at the liquid-solid interface.This work proposes a strategic framework for developing metal-free photocatalysts from biomass,offering a sustainable pathway for photocatalytic applications.
基金partially supported by the Center for Advanced Systems Understanding (CASUS), financed by Germany’s Federal Ministry of Education and Research and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentthe European Union’s Just Transition Fund (JTF) within the project Röntgenlaser Optimierung der Laserfusion (ROLF), Contract No. 5086999001, co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament+3 种基金the European Research Council (ERC) under the European Union’s Horizon 2022 Research and Innovation Programme (Grant Agreement No. 101076233, “PREXTREME”)Computations were performed on a Bull Cluster at the Center for Information Services and High-Performance Computing (ZIH) at Technische Universität Dresden and at the Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen (HLRN) under Grant No. mvp00024support by the National Natural Science Foundation of China under Grant No. 12274171support by the Advanced Materials–National Science and Technology Major Project (Grant No. 2024ZD0606900)
文摘Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion applications.The workhorse of warm dense matter theory is thermal density functional theory(DFT),which,however,suffers from two limitations:(i)its accuracy can depend on the utilized exchange-correlation functional,which has to be approximated,and(ii)it is generally limited to single-electron properties such as the density distribution.Here,we present a new ansatz combining time-dependent DFT results for the dynamic structure factor S_(ee)(q,ω)with static DFT results for the density response.This allows us to estimate the electron-electron static structure factor S_(ee)(q)of warm dense hydrogen with high accuracy over a broad range of densities and temperatures.In addition to its value for the study of warm dense matter,our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.
基金supported by the National Natural Science Foundation of China(NSFC No.52271228)the Natural Science Foundation of Shaanxi Province(No.2023-JC-ZD-21)the Doctoral Dissertation Innovation Fund of Xi'an University of Technology(No.101-252072301)。
文摘Graphitic carbon nitride(g-CN)stands out as the most promising candidate for solar energy conversion owing to its easy preparation,metal-free nature,flexible molecular structure,moderate bandgap,and excellent thermal/chemical stability.To enhance the performance of intrinsic g-CN,a supramolecular self-assembly strategy has been proposed to regulate the molecular structure of supramolecular precursors through non-covalent interactions across molecular building blocks,thereby optimizing the electronic structure of g-CN.This review provides a comprehensive overview of the recent progress in supramolecular self-assembly-derived graphitic carbon nitride(SM-CN)from both experimental and theoretical computational research in synthesis strategies,including synthesis methods and influencing factors,providing a theoretical foundation for the design of supramolecular assembly.It also discusses modification strategies,such as internal modification of the conjugated plane,interlayer optimization,and construction of heterointerfaces to improve the electronic structure of SM-CN owing to its unique layered structure.This review further summarizes the applications of SM-CN in environment and energy,including wastewater treatment,sterilization and disinfection/air purification,water splitting,H_(2)O_(2)production,organic synthesis/biomass conversion,CO_(2)reduction,photocatalytic coupling technology.Finally,perspectives and outlooks for the future development of SM-CN aim to inspire further innovation in the design and construction of high-performance SM-CN for broader applications.
基金supported by the National Natural Science Foundation of China(32301845)GuangDong Basic and Applied Basic Research Foundation(2022A1515012339)+3 种基金the National Key R&D Program of China(2024YFD1200801)Seed industry revitalization project of special fund for rural revitalization strategy in Guangdong Province(2024-NPY-00-001)Modern Seed Industry Innovation Capacity Enhancement Progject of Guangdong Academy of Agricultural Sciences,Elite Rice Plan of GDRRI(2023YG01)Guangdong Key Laboratory of Rice Science and Technology(2023B1212060042).
文摘Leaf thickness in rice critically influences photosynthetic efficiency and yield,yet its genetic basis remains poorly understood,with few functional genes previously characterized.In this study,we employ a pangenome-wide association study(Pan-GWAS)on 302 diverse rice accessions from southern China,identifying 49 quantitative trait loci(QTLs)associated with leaf thickness.The most significant locus,qLT9,is fine-mapped to a 79-kb region on chromosome 9.Transcriptomic and genomic sequence analyses identify LOC_Os09g33480,which encodes a protein belonging to Multiple Organellar RNA Editing Factor family,as the key candidate gene.Overexpression and complementation transgenic experiments confirm LOC_Os09g33480(OsLT9)as the functional gene underlying qLT9,demonstrating a 24-bp Indel in its promoter correlates with the expression levels and leaf thickness.Notably,OsLT9 overexpression lines show not only thicker leaf,but also significantly enhanced photosynthetic efficiency and grain yield,establishing a link between leaf thickness modulation and yield enhancement.Population genomic analyses indicate strong selection for OsLT9 during domestication and breeding,with modern cultivars favoring thick leaf haplotype of OsLT9.This study establishes OsLT9 as a key regulator controlling leaf thickness in rice,and provides a valuable genetic resource for molecular breeding of high-yielding rice through optimization of plant architecture.
