As a basic external manifestation of judicial justice in judicial practice,‘same cases with same judgements'and‘similar cases with same judgements'are the psychological expectations of human society for the ...As a basic external manifestation of judicial justice in judicial practice,‘same cases with same judgements'and‘similar cases with same judgements'are the psychological expectations of human society for the pursuit of fairness and justice.Although the similar case retrieval system was endowed with this‘sacred mission'at the beginning of the system's establishment,no matter from the logical nature of the system's operation and the limitations of the formation basis of similar cases,or whether it has a mandatory application to judges even in terms of the limited binding force of similar cases on judges'judgements under the mandatory search obligation,it should be rationally recognized that the search mechanism for similar cases is limited in realizing the function of‘ame cases with same judgements'.The retrieval mechanism for similar cases can realize the interpretation function and the coordination function of the rule of law under the background of current regional development differences in China through differentiated functional positioning.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
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
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
Saikosaponins are the major pharmacologically active components in Bupleurum genus and exhibit significant application potential in multiple fields such as immune regulation and anti-tumor activity.To elucidate the bi...Saikosaponins are the major pharmacologically active components in Bupleurum genus and exhibit significant application potential in multiple fields such as immune regulation and anti-tumor activity.To elucidate the biosynthetic pathway of saikosaponins,we identified two cytochrome P450 monooxygenases,CYP716A41 and CYP716Y4,in Bupleurum chinense.These enzymes catalyze the C-28 oxidation and C-16 hydroxylation of oleanane-type triterpene skeletons,respectively.The catalytic efficiency of CYP716A41 from a southern B.chinense variety was significantly higher than that from a northern variety.Molecular docking and mutagenesis experiments revealed that amino acid residues at sites 9 and 35 may contribute to this difference in catalytic efficiency.Additionally,under cold stress,the expression levels of both CYP450 genes and the saikosaponin contents in the leaves of southern varieties were significantly higher compared to those in northern varieties.The variation in the catalytic efficiency of CYP716A41 and the differential expression of the two CYP450 genes under cold stress during winter are associated with the differences in saikosaponin biosynthesis in the leaves of southern and northern B.chinense varieties.This is consistent with the distinct medicinal usage practices observed between southern and northern China.展开更多
Freezing of gait is a significant and debilitating motor symptom often observed in individuals with Parkinson's disease.Resting-state functional magnetic resonance imaging,along with its multi-level feature indice...Freezing of gait is a significant and debilitating motor symptom often observed in individuals with Parkinson's disease.Resting-state functional magnetic resonance imaging,along with its multi-level feature indices,has provided a fresh perspective and valuable insight into the study of freezing of gait in Parkinson's disease.It has been revealed that Parkinson's disease is accompanied by widespread irregularities in inherent brain network activity.However,the effective integration of the multi-level indices of resting-state functional magnetic resonance imaging into clinical settings for the diagnosis of freezing of gait in Parkinson's disease remains a challenge.Although previous studies have demonstrated that radiomics can extract optimal features as biomarkers to identify or predict diseases,a knowledge gap still exists in the field of freezing of gait in Parkinson's disease.This cross-sectional study aimed to evaluate the ability of radiomics features based on multi-level indices of resting-state functional magnetic resonance imaging,along with clinical features,to distinguish between Parkinson's disease patients with and without freezing of gait.We recruited 28 patients with Parkinson's disease who had freezing of gait(15 men and 13 women,average age 63 years)and 30 patients with Parkinson's disease who had no freezing of gait(16 men and 14 women,average age 64 years).Magnetic resonance imaging scans were obtained using a 3.0T scanner to extract the mean amplitude of low-frequency fluctuations,mean regional homogeneity,and degree centrality.Neurological and clinical characteristics were also evaluated.We used the least absolute shrinkage and selection operator algorithm to extract features and established feedforward neural network models based solely on resting-state functional magnetic resonance imaging indicators.We then performed predictive analysis of three distinct groups based on resting-state functional magnetic resonance imaging indicators indicators combined with clinical features.Subsequently,we conducted 100 additional five-fold cross-validations to determine the most effective model for each classification task and evaluated the performance of the model using the area under the receiver operating characteristic curve.The results showed that when differentiating patients with Parkinson's disease who had freezing of gait from those who did not have freezing of gait,or from healthy controls,the models using only the mean regional homogeneity values achieved the highest area under the receiver operating characteristic curve values of 0.750(with an accuracy of 70.9%)and 0.759(with an accuracy of 65.3%),respectively.When classifying patients with Parkinson's disease who had freezing of gait from those who had no freezing of gait,the model using the mean amplitude of low-frequency fluctuation values combined with two clinical features achieved the highest area under the receiver operating characteristic curve of 0.847(with an accuracy of 74.3%).The most significant features for patients with Parkinson's disease who had freezing of gait were amplitude of low-frequency fluctuation alterations in the left parahippocampal gyrus and two clinical characteristics:Montreal Cognitive Assessment and Hamilton Depression Scale scores.Our findings suggest that radiomics features derived from resting-state functional magnetic resonance imaging indices and clinical information can serve as valuable indices for the identification of freezing of gait in Parkinson's disease.展开更多
Gauss radial basis functions(GRBF)are frequently employed in data fitting and machine learning.Their linear independence property can theoretically guarantee the avoidance of data redundancy.In this paper,one of the m...Gauss radial basis functions(GRBF)are frequently employed in data fitting and machine learning.Their linear independence property can theoretically guarantee the avoidance of data redundancy.In this paper,one of the main contributions is proving this property using linear algebra instead of profound knowledge.This makes it easy to read and understand this fundamental fact.The proof of linear independence of a set of Gauss functions relies on the constructing method for one-dimensional space and on the deducing method for higher dimensions.Additionally,under the condition of preserving the same moments between the original function and interpolating function,both the interpolating existence and uniqueness are proven for GRBF in one-dimensional space.The final work demonstrates the application of the GRBF method to locate lunar olivine.By combining preprocessed data using GRBF with the removing envelope curve method,a program is created to find the position of lunar olivine based on spectrum data,and the numerical experiment shows that it is an effective scheme.展开更多
In this paper,we study the generalized Dedekind Rademacher sums considered by Hall,Wilson and Zagier.We establish a new formula for the products of two Bernoulli functions by using Parseval's formula,Hurwitz's...In this paper,we study the generalized Dedekind Rademacher sums considered by Hall,Wilson and Zagier.We establish a new formula for the products of two Bernoulli functions by using Parseval's formula,Hurwitz's formula and Lerch's functional equation.As applications of the result,some well-known reciprocity formulas are deduced as special cases.展开更多
BACKGROUND:Hemiplegia,a prevalent stroke-related condition,is often studied for motor dysfunction;however,spasticity remains under-researched.Abnormal muscle tone significantly hinders hemiplegic patients’walking rec...BACKGROUND:Hemiplegia,a prevalent stroke-related condition,is often studied for motor dysfunction;however,spasticity remains under-researched.Abnormal muscle tone significantly hinders hemiplegic patients’walking recovery.OBJECTIVE:To determine whether early suspension-protected training with a personal assistant machine for stroke patients enhances walking ability and prevents muscle spasms.METHODS:Thirty-two early-stage stroke patients from Shenzhen University General Hospital and the China Rehabilitation Research Center were randomly assigned to the experimental group(n=16)and the control group(n=16).Both groups underwent 4 weeks of gait training under the suspension protection system for 30 minutes daily,5 days a week.The experimental group used the personal assistant machine during training.Three-dimensional gait analysis(using the Cortex motion capture system),Brunnstrom staging,Fugl-Meyer Assessment for lower limb motor function,Fugl-Meyer balance function,and the modified Ashworth Scale were evaluated within 1 week before the intervention and after 4 weeks of intervention.RESULTS AND CONCLUSION:After the 4-week intervention,all outcome measures showed significant changes in each group.The experimental group had a small but significant increase in the modified Ashworth Scale score(P<0.05,d=|0.15|),while the control group had a large significant increase(P<0.05,d=|1.48|).The experimental group demonstrated greater improvements in walking speed(16.5 to 38.44 cm/s,P<0.05,d=|4.01|),step frequency(46.44 to 64.94 steps/min,P<0.05,d=|2.32|),stride length(15.50 to 29.81 cm,P<0.05,d=|3.44|),and peak hip and knee flexion(d=|1.82|to|2.17|).After treatment,the experimental group showed significantly greater improvements than the control group in walking speed(38.44 vs.26.63 cm/s,P<0.05,d=|2.75|),stride length,peak hip and knee flexion(d=|1.31|to|1.45|),step frequency(64.94 vs.59.38 steps/min,P<0.05,d=|0.85|),and a reduced support phase(bilateral:24.31%vs.28.38%,P<0.05,d=|0.88|;non-paretic:66.19%vs.70.13%,P<0.05,d=|0.94|).For early hemiplegia,personal assistant machine-assisted gait training under the suspension protection system helps establish a correct gait pattern,prevents muscle spasms,and improves motor function.展开更多
Photocatalysis is an important technology for using solar energy to produce hydrogen,convert CO_(2) to synthetic fuels,and decrease persistent pollutant.However,conventional photocatalysts have limitations,including p...Photocatalysis is an important technology for using solar energy to produce hydrogen,convert CO_(2) to synthetic fuels,and decrease persistent pollutant.However,conventional photocatalysts have limitations,including poor spectral absorption,inefficient charge separation,and structural instability under operational stress,which demand innovative durable materials with tailored electronic properties.Nanodiamond(ND)has recently been recognized as a suitable material because of its exceptional chemical stability,superior charge carrier mobility,and possible surface functionalization.While its intrinsic wide bandgap limits its response to visible-light,different methods have been demonstrated to activate its catalytic potential.Here,several emerging strategies for improving the catalytic performance of ND-based photocatalytic systems are summarized,including surface functionalization,plasmonic hybridization,heteroatom doping,and heterostructure design.And the structure-activity relationship and design principle are proposed to improve the light harvesting,charge transport,and redox kinetics for constructing high efficiency ND-based photocatalysts used in the renewable energy and environmental industries.展开更多
Behavior recognition of Hu sheep contributes to their intensive and intelligent farming.Due to the generally high density of Hu sheep farming,severe occlusion occurs among different behaviors and even among sheep perf...Behavior recognition of Hu sheep contributes to their intensive and intelligent farming.Due to the generally high density of Hu sheep farming,severe occlusion occurs among different behaviors and even among sheep performing the same behavior,leading to missing and false detection issues in existing behavior recognition methods.A high-low frequency aggregated attention and negative sample comprehensive score loss and comprehensive score soft non-maximum suppression-YOLO(HLNC-YOLO)was proposed for identifying the behavior of Hu sheep,addressing the issues of missed and erroneous detections caused by occlusion between Hu sheep in intensive farming.Firstly,images of four typical behaviors-standing,lying,eating,and drinking-were collected from the sheep farm to construct the Hu sheep behavior dataset(HSBD).Next,to solve the occlusion issues,during the training phase,the C2F-HLAtt module was integrated,which combined high-low frequency aggregation attention,into the YOLO v8 Backbone to perceive occluded objects and introduce an auxiliary reversible branch to retain more effective features.Using comprehensive score regression loss(CSLoss)to reduce the scores of suboptimal boxes and enhance the comprehensive scores of occluded object boxes.Finally,the soft comprehensive score non-maximal suppression(Soft-CS-NMS)algorithm filtered prediction boxes during the inferencing.Testing on the HSBD,HLNC-YOLO achieved a mean average precision(mAP@50)of 87.8%,with a memory footprint of 17.4 MB.This represented an improvement of 7.1,2.2,4.6,and 11 percentage points over YOLO v8,YOLO v9,YOLO v10,and Faster R-CNN,respectively.Research indicated that the HLNC-YOLO accurately identified the behavior of Hu sheep in intensive farming and possessed generalization capabilities,providing technical support for smart farming.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
Hydrogen peroxide(H_(2)O_(2))oxidation and reduction reactions(HPOR/HPRR)are pivotal in various innovative electrochemical energy conversion devices.A comprehensive understanding of these mechanisms is critical for ca...Hydrogen peroxide(H_(2)O_(2))oxidation and reduction reactions(HPOR/HPRR)are pivotal in various innovative electrochemical energy conversion devices.A comprehensive understanding of these mechanisms is critical for catalyst design and performance improvement in these applications.In this work,we systematically investigate the HPOR/HPRR mechanisms on low-index Pt surfaces,specifically Pt(111),Pt(100)and Pt(110),through density functional theory(DFT)calculations combined with the computational hydrogen electrode(CHE)model.For HPOR,all the low-index Pt surfaces exhibit a unified potential-determining step(PDS)involving the electrochemical oxidation of hydroperoxyl intermediates(HOO*).The binding free energy of HOO*(Δ_(GHOO*))emerges as an activity descriptor,with Pt(110)exhibiting the highest HPOR activity.The HPRR mechanism follows a chem-electrochemical(C-EC)pathway.The rate-determining step(RDS)of HPRR is either the cleavage of the HO-OH bond(chemical)or the reduction of HO(electrochemical),depending on their respective activation energies.These activation energies are functions of the HO*binding free energy,Δ_(GHO*),establishingΔ_(GHO*)as the descriptor for HPRR activity prediction.Pt(111)and Pt(100)are identified as the most active HPRR catalysts among the studied metal surfaces,although they still experience a significant overpotential.The scaling relationship betweenΔ_(GHOO*)andΔ_(GHO*)reveals a thermodynamic coupling of HPOR and HPRR,explaining their occurrence on Pt surfaces.These findings provide important insights and activity descriptors for both HPOR and HPRR,providing valuable guidance for the design of electrocatalysts in H_(2)O_(2)-related energy applications and fuel cells.展开更多
The poor electrical conductivity of metal-organic frameworks(MOFs)limits their electrocatalytic performance in the oxygen evolution reaction(OER).In this study,a Py@Co-MOF composite material based on pyrene(Py)molecul...The poor electrical conductivity of metal-organic frameworks(MOFs)limits their electrocatalytic performance in the oxygen evolution reaction(OER).In this study,a Py@Co-MOF composite material based on pyrene(Py)molecules and{[Co2(BINDI)(DMA)_(2)]·DMA}_(n)(Co-MOF,H4BINDI=N,N'-bis(5-isophthalic acid)naphthalenediimide,DMA=N,N-dimethylacetamide)was synthesized via a one-pot method,leveragingπ-πinteractions between pyrene and Co-MOF to modulate electrical conductivity.Results demonstrate that the Py@Co-MOF catalyst exhibited significantly enhanced OER performance compared to pure Co-MOF or pyrene-based electrodes,achieving an overpotential of 246 mV at a current density of 10 mA·cm^(-2) along with excellent stability.Density functional theory(DFT)calculations reveal that the formation of O*in the second step is the rate-determining step(RDS)during the OER process on Co-MOF,with an energy barrier of 0.85 eV due to the weak adsorption affinity of the OH*intermediate for Co sites.CCDC:2419276.展开更多
We propose a novel fast numerical calculation method for the Rayleigh-Sommerfeld diffraction integral,which is developed based on the existing scaled convolution method.This approach enables fast cal-culations for gen...We propose a novel fast numerical calculation method for the Rayleigh-Sommerfeld diffraction integral,which is developed based on the existing scaled convolution method.This approach enables fast cal-culations for general cases of off-axis scenarios where the sampling intervals and numbers of the input and observation planes are unequal.Additionally,it allows for arbitrary adjustment of the sampling interval of the impulse response function,facilitating a manual trade-off between computational load and accuracy.The er-rors associated with this method,which is equivalent to interpolation,primarily arise from the discontinuities of the sampling matrix of the impulse response function on its boundaries of periodic extension.To address this issue,we propose the concept of the padding function and its construction method,and evaluate its ef-fectiveness in enhancing computational accuracy.The feasibility of the proposed method is verified by nu-merical simulation and compared with the direct integration DI-method in a simplified scenario.It shows that the proposed method has good computational accuracy for the general case where the sampling interval of the input and observation plane is not equal under non-near-field diffraction,and when the diffraction distance is large,although the computational accuracy of the proposed method cannot exceed that of the DI-method,the computational amount can be significantly reduced with almost no effect on the computational accuracy.This method provides a general numerical calculation scheme of diffraction in the non-near field case for areas such as computational holography.展开更多
The main purpose of this paper is to investigate the singularities of solutions to the single Tricomi equation with derivative term and combined memory term.In addition,the blow-up of the solution to the weakly couple...The main purpose of this paper is to investigate the singularities of solutions to the single Tricomi equation with derivative term and combined memory term.In addition,the blow-up of the solution to the weakly coupled system with memory term is also considered,where one is a power nonlinear term and the other is a derivative nonlinear term.Upper bound lifespan estimates of solution are obtained in the sub-critical by utilizing the test function method and iteration technique.The innovation of this paper focuses on the lifespan estimates of the solutions,which extends the well-known Strauss and Glassey conjectures.展开更多
Let K_(j)/Q,1≤j≤ν,ν≥2 be quadratic fields with pairwise coprime discriminants Dj,and let τ_(kj)^(K_(j))(n)be the divisor function associated to Dedekind zeta function SK_(j)(s).In this paper,we consider a multid...Let K_(j)/Q,1≤j≤ν,ν≥2 be quadratic fields with pairwise coprime discriminants Dj,and let τ_(kj)^(K_(j))(n)be the divisor function associated to Dedekind zeta function SK_(j)(s).In this paper,we consider a multidimensional general divisor problem related to the τ_(kj)^(K_(j))(n)involving several number fields over square integers,by establishing the corresponding asymptotic formula.As an application,we also obtain the asymptotic formula of variance of these coefi icients.展开更多
Biomass-derived carbon materials are favored for their abundance and sustainability,and ease of preparation and modification.By surface activation and modification they can have a good electrical conductivity,excellen...Biomass-derived carbon materials are favored for their abundance and sustainability,and ease of preparation and modification.By surface activation and modification they can have a good electrical conductivity,excellent catalytic activity,a remarkable adsorption capacity,and different interfacial physicochemical functionalities.Surface-modified biochars have found wide applications in energy storage,environmental remediation,and catalysis.However,achieving precise and controllable modification of their active sites remains a challenge.Recent advances and future prospects for controlling their surface morphology,defect engineering,and surface coating strategies,with particular attention to their means of fabrication,are reviewed.展开更多
A detailed investigation was carried out to understand how the variations in configurations of the spiroannulated 6-6-6-5-5 pentacyclic diastereoisomers,the key intermediates for the synthesis of two C30 terpene quino...A detailed investigation was carried out to understand how the variations in configurations of the spiroannulated 6-6-6-5-5 pentacyclic diastereoisomers,the key intermediates for the synthesis of two C30 terpene quinonemethides and their stereoisomers,impact the reactivity of cyclopropanation.The configurations at C9,C8,and C14 for all four pentacyclic diastereoisomers involved in the diastereoisomeric mixture were determined through a combination of suitable chemical derivatization and multiple NMR spectroscopic analyses.Based on the defined configuration,the 3D structures of these diastereoisomers were optimized by density functional theory(DFT)calculation.These investigations provide reasonable supports,mainly from the steric considerations,for understanding why different diastereoisomers exhibit markedly different reactivity,as well as regio-and stereo-selectivity for cyclopropanation.In addition,the mechanism for the construction of the spiroannulated 6-6-6-5-5 pentacyclic scaffold via intramolecular Michael/aldol cascade was also investigated by deuterium labeling experiments.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
基金an interim result of the University-Level Special Project of Southwest University of Political Science and Law,entitled Studying and Implementing the Guiding Principles of the Fourth Plenary Session of the 20th CPC Central Committee。
文摘As a basic external manifestation of judicial justice in judicial practice,‘same cases with same judgements'and‘similar cases with same judgements'are the psychological expectations of human society for the pursuit of fairness and justice.Although the similar case retrieval system was endowed with this‘sacred mission'at the beginning of the system's establishment,no matter from the logical nature of the system's operation and the limitations of the formation basis of similar cases,or whether it has a mandatory application to judges even in terms of the limited binding force of similar cases on judges'judgements under the mandatory search obligation,it should be rationally recognized that the search mechanism for similar cases is limited in realizing the function of‘ame cases with same judgements'.The retrieval mechanism for similar cases can realize the interpretation function and the coordination function of the rule of law under the background of current regional development differences in China through differentiated functional positioning.
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,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.
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 CARS(CARS-21),the CAMS Innovation Fund for Medical Sciences(2021-I2M-1-032)the Science and Technology Department of Xizang(XZ202401ZY0020)+2 种基金the Science and Technology Department of Sichuan Province(2023YFH0044,2023YFH0018)the Sichuan Province Science Foundation for Distinguished Young Scholars(2022JDJQ0006)the Doctoral Fund of Southwest University of Science and Technology(19ZX7117,21ZX7116).
文摘Saikosaponins are the major pharmacologically active components in Bupleurum genus and exhibit significant application potential in multiple fields such as immune regulation and anti-tumor activity.To elucidate the biosynthetic pathway of saikosaponins,we identified two cytochrome P450 monooxygenases,CYP716A41 and CYP716Y4,in Bupleurum chinense.These enzymes catalyze the C-28 oxidation and C-16 hydroxylation of oleanane-type triterpene skeletons,respectively.The catalytic efficiency of CYP716A41 from a southern B.chinense variety was significantly higher than that from a northern variety.Molecular docking and mutagenesis experiments revealed that amino acid residues at sites 9 and 35 may contribute to this difference in catalytic efficiency.Additionally,under cold stress,the expression levels of both CYP450 genes and the saikosaponin contents in the leaves of southern varieties were significantly higher compared to those in northern varieties.The variation in the catalytic efficiency of CYP716A41 and the differential expression of the two CYP450 genes under cold stress during winter are associated with the differences in saikosaponin biosynthesis in the leaves of southern and northern B.chinense varieties.This is consistent with the distinct medicinal usage practices observed between southern and northern China.
基金supported by the National Natural Science Foundation of China,No.82071909(to GF)the Natural Science Foundation of Liaoning Province,No.2023-MS-07(to HL)。
文摘Freezing of gait is a significant and debilitating motor symptom often observed in individuals with Parkinson's disease.Resting-state functional magnetic resonance imaging,along with its multi-level feature indices,has provided a fresh perspective and valuable insight into the study of freezing of gait in Parkinson's disease.It has been revealed that Parkinson's disease is accompanied by widespread irregularities in inherent brain network activity.However,the effective integration of the multi-level indices of resting-state functional magnetic resonance imaging into clinical settings for the diagnosis of freezing of gait in Parkinson's disease remains a challenge.Although previous studies have demonstrated that radiomics can extract optimal features as biomarkers to identify or predict diseases,a knowledge gap still exists in the field of freezing of gait in Parkinson's disease.This cross-sectional study aimed to evaluate the ability of radiomics features based on multi-level indices of resting-state functional magnetic resonance imaging,along with clinical features,to distinguish between Parkinson's disease patients with and without freezing of gait.We recruited 28 patients with Parkinson's disease who had freezing of gait(15 men and 13 women,average age 63 years)and 30 patients with Parkinson's disease who had no freezing of gait(16 men and 14 women,average age 64 years).Magnetic resonance imaging scans were obtained using a 3.0T scanner to extract the mean amplitude of low-frequency fluctuations,mean regional homogeneity,and degree centrality.Neurological and clinical characteristics were also evaluated.We used the least absolute shrinkage and selection operator algorithm to extract features and established feedforward neural network models based solely on resting-state functional magnetic resonance imaging indicators.We then performed predictive analysis of three distinct groups based on resting-state functional magnetic resonance imaging indicators indicators combined with clinical features.Subsequently,we conducted 100 additional five-fold cross-validations to determine the most effective model for each classification task and evaluated the performance of the model using the area under the receiver operating characteristic curve.The results showed that when differentiating patients with Parkinson's disease who had freezing of gait from those who did not have freezing of gait,or from healthy controls,the models using only the mean regional homogeneity values achieved the highest area under the receiver operating characteristic curve values of 0.750(with an accuracy of 70.9%)and 0.759(with an accuracy of 65.3%),respectively.When classifying patients with Parkinson's disease who had freezing of gait from those who had no freezing of gait,the model using the mean amplitude of low-frequency fluctuation values combined with two clinical features achieved the highest area under the receiver operating characteristic curve of 0.847(with an accuracy of 74.3%).The most significant features for patients with Parkinson's disease who had freezing of gait were amplitude of low-frequency fluctuation alterations in the left parahippocampal gyrus and two clinical characteristics:Montreal Cognitive Assessment and Hamilton Depression Scale scores.Our findings suggest that radiomics features derived from resting-state functional magnetic resonance imaging indices and clinical information can serve as valuable indices for the identification of freezing of gait in Parkinson's disease.
基金Supported by the National Basic Research Program of China(2012CB025904)Zhengzhou Shengda University of Economics,Business and Management(SD-YB2025085)。
文摘Gauss radial basis functions(GRBF)are frequently employed in data fitting and machine learning.Their linear independence property can theoretically guarantee the avoidance of data redundancy.In this paper,one of the main contributions is proving this property using linear algebra instead of profound knowledge.This makes it easy to read and understand this fundamental fact.The proof of linear independence of a set of Gauss functions relies on the constructing method for one-dimensional space and on the deducing method for higher dimensions.Additionally,under the condition of preserving the same moments between the original function and interpolating function,both the interpolating existence and uniqueness are proven for GRBF in one-dimensional space.The final work demonstrates the application of the GRBF method to locate lunar olivine.By combining preprocessed data using GRBF with the removing envelope curve method,a program is created to find the position of lunar olivine based on spectrum data,and the numerical experiment shows that it is an effective scheme.
基金Supported by the Natural Science Foundation of Sichuan Province(No.2023NSFSC0065)。
文摘In this paper,we study the generalized Dedekind Rademacher sums considered by Hall,Wilson and Zagier.We establish a new formula for the products of two Bernoulli functions by using Parseval's formula,Hurwitz's formula and Lerch's functional equation.As applications of the result,some well-known reciprocity formulas are deduced as special cases.
文摘BACKGROUND:Hemiplegia,a prevalent stroke-related condition,is often studied for motor dysfunction;however,spasticity remains under-researched.Abnormal muscle tone significantly hinders hemiplegic patients’walking recovery.OBJECTIVE:To determine whether early suspension-protected training with a personal assistant machine for stroke patients enhances walking ability and prevents muscle spasms.METHODS:Thirty-two early-stage stroke patients from Shenzhen University General Hospital and the China Rehabilitation Research Center were randomly assigned to the experimental group(n=16)and the control group(n=16).Both groups underwent 4 weeks of gait training under the suspension protection system for 30 minutes daily,5 days a week.The experimental group used the personal assistant machine during training.Three-dimensional gait analysis(using the Cortex motion capture system),Brunnstrom staging,Fugl-Meyer Assessment for lower limb motor function,Fugl-Meyer balance function,and the modified Ashworth Scale were evaluated within 1 week before the intervention and after 4 weeks of intervention.RESULTS AND CONCLUSION:After the 4-week intervention,all outcome measures showed significant changes in each group.The experimental group had a small but significant increase in the modified Ashworth Scale score(P<0.05,d=|0.15|),while the control group had a large significant increase(P<0.05,d=|1.48|).The experimental group demonstrated greater improvements in walking speed(16.5 to 38.44 cm/s,P<0.05,d=|4.01|),step frequency(46.44 to 64.94 steps/min,P<0.05,d=|2.32|),stride length(15.50 to 29.81 cm,P<0.05,d=|3.44|),and peak hip and knee flexion(d=|1.82|to|2.17|).After treatment,the experimental group showed significantly greater improvements than the control group in walking speed(38.44 vs.26.63 cm/s,P<0.05,d=|2.75|),stride length,peak hip and knee flexion(d=|1.31|to|1.45|),step frequency(64.94 vs.59.38 steps/min,P<0.05,d=|0.85|),and a reduced support phase(bilateral:24.31%vs.28.38%,P<0.05,d=|0.88|;non-paretic:66.19%vs.70.13%,P<0.05,d=|0.94|).For early hemiplegia,personal assistant machine-assisted gait training under the suspension protection system helps establish a correct gait pattern,prevents muscle spasms,and improves motor function.
文摘Photocatalysis is an important technology for using solar energy to produce hydrogen,convert CO_(2) to synthetic fuels,and decrease persistent pollutant.However,conventional photocatalysts have limitations,including poor spectral absorption,inefficient charge separation,and structural instability under operational stress,which demand innovative durable materials with tailored electronic properties.Nanodiamond(ND)has recently been recognized as a suitable material because of its exceptional chemical stability,superior charge carrier mobility,and possible surface functionalization.While its intrinsic wide bandgap limits its response to visible-light,different methods have been demonstrated to activate its catalytic potential.Here,several emerging strategies for improving the catalytic performance of ND-based photocatalytic systems are summarized,including surface functionalization,plasmonic hybridization,heteroatom doping,and heterostructure design.And the structure-activity relationship and design principle are proposed to improve the light harvesting,charge transport,and redox kinetics for constructing high efficiency ND-based photocatalysts used in the renewable energy and environmental industries.
文摘Behavior recognition of Hu sheep contributes to their intensive and intelligent farming.Due to the generally high density of Hu sheep farming,severe occlusion occurs among different behaviors and even among sheep performing the same behavior,leading to missing and false detection issues in existing behavior recognition methods.A high-low frequency aggregated attention and negative sample comprehensive score loss and comprehensive score soft non-maximum suppression-YOLO(HLNC-YOLO)was proposed for identifying the behavior of Hu sheep,addressing the issues of missed and erroneous detections caused by occlusion between Hu sheep in intensive farming.Firstly,images of four typical behaviors-standing,lying,eating,and drinking-were collected from the sheep farm to construct the Hu sheep behavior dataset(HSBD).Next,to solve the occlusion issues,during the training phase,the C2F-HLAtt module was integrated,which combined high-low frequency aggregation attention,into the YOLO v8 Backbone to perceive occluded objects and introduce an auxiliary reversible branch to retain more effective features.Using comprehensive score regression loss(CSLoss)to reduce the scores of suboptimal boxes and enhance the comprehensive scores of occluded object boxes.Finally,the soft comprehensive score non-maximal suppression(Soft-CS-NMS)algorithm filtered prediction boxes during the inferencing.Testing on the HSBD,HLNC-YOLO achieved a mean average precision(mAP@50)of 87.8%,with a memory footprint of 17.4 MB.This represented an improvement of 7.1,2.2,4.6,and 11 percentage points over YOLO v8,YOLO v9,YOLO v10,and Faster R-CNN,respectively.Research indicated that the HLNC-YOLO accurately identified the behavior of Hu sheep in intensive farming and possessed generalization capabilities,providing technical support for smart farming.
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 the Shanxi Province Grant(202203021212007,2023SHB003).
文摘Hydrogen peroxide(H_(2)O_(2))oxidation and reduction reactions(HPOR/HPRR)are pivotal in various innovative electrochemical energy conversion devices.A comprehensive understanding of these mechanisms is critical for catalyst design and performance improvement in these applications.In this work,we systematically investigate the HPOR/HPRR mechanisms on low-index Pt surfaces,specifically Pt(111),Pt(100)and Pt(110),through density functional theory(DFT)calculations combined with the computational hydrogen electrode(CHE)model.For HPOR,all the low-index Pt surfaces exhibit a unified potential-determining step(PDS)involving the electrochemical oxidation of hydroperoxyl intermediates(HOO*).The binding free energy of HOO*(Δ_(GHOO*))emerges as an activity descriptor,with Pt(110)exhibiting the highest HPOR activity.The HPRR mechanism follows a chem-electrochemical(C-EC)pathway.The rate-determining step(RDS)of HPRR is either the cleavage of the HO-OH bond(chemical)or the reduction of HO(electrochemical),depending on their respective activation energies.These activation energies are functions of the HO*binding free energy,Δ_(GHO*),establishingΔ_(GHO*)as the descriptor for HPRR activity prediction.Pt(111)and Pt(100)are identified as the most active HPRR catalysts among the studied metal surfaces,although they still experience a significant overpotential.The scaling relationship betweenΔ_(GHOO*)andΔ_(GHO*)reveals a thermodynamic coupling of HPOR and HPRR,explaining their occurrence on Pt surfaces.These findings provide important insights and activity descriptors for both HPOR and HPRR,providing valuable guidance for the design of electrocatalysts in H_(2)O_(2)-related energy applications and fuel cells.
文摘The poor electrical conductivity of metal-organic frameworks(MOFs)limits their electrocatalytic performance in the oxygen evolution reaction(OER).In this study,a Py@Co-MOF composite material based on pyrene(Py)molecules and{[Co2(BINDI)(DMA)_(2)]·DMA}_(n)(Co-MOF,H4BINDI=N,N'-bis(5-isophthalic acid)naphthalenediimide,DMA=N,N-dimethylacetamide)was synthesized via a one-pot method,leveragingπ-πinteractions between pyrene and Co-MOF to modulate electrical conductivity.Results demonstrate that the Py@Co-MOF catalyst exhibited significantly enhanced OER performance compared to pure Co-MOF or pyrene-based electrodes,achieving an overpotential of 246 mV at a current density of 10 mA·cm^(-2) along with excellent stability.Density functional theory(DFT)calculations reveal that the formation of O*in the second step is the rate-determining step(RDS)during the OER process on Co-MOF,with an energy barrier of 0.85 eV due to the weak adsorption affinity of the OH*intermediate for Co sites.CCDC:2419276.
文摘We propose a novel fast numerical calculation method for the Rayleigh-Sommerfeld diffraction integral,which is developed based on the existing scaled convolution method.This approach enables fast cal-culations for general cases of off-axis scenarios where the sampling intervals and numbers of the input and observation planes are unequal.Additionally,it allows for arbitrary adjustment of the sampling interval of the impulse response function,facilitating a manual trade-off between computational load and accuracy.The er-rors associated with this method,which is equivalent to interpolation,primarily arise from the discontinuities of the sampling matrix of the impulse response function on its boundaries of periodic extension.To address this issue,we propose the concept of the padding function and its construction method,and evaluate its ef-fectiveness in enhancing computational accuracy.The feasibility of the proposed method is verified by nu-merical simulation and compared with the direct integration DI-method in a simplified scenario.It shows that the proposed method has good computational accuracy for the general case where the sampling interval of the input and observation plane is not equal under non-near-field diffraction,and when the diffraction distance is large,although the computational accuracy of the proposed method cannot exceed that of the DI-method,the computational amount can be significantly reduced with almost no effect on the computational accuracy.This method provides a general numerical calculation scheme of diffraction in the non-near field case for areas such as computational holography.
基金Supported by National Natural Science Foundation of China Under Grant(12401647)Supported by Fundamental Research Program of Shanxi Province(202203021212336)+2 种基金Taiyuan Institute of Technology Scientific Research Initial Funding(2023KJ057,2024KJ007,2024LJ005)Supported by Scientific and Technologial Innovation Programs of Higher Education Institutions in Shanxi(2024L358)Youth Program of Taiyuan University(24TYQN10)。
文摘The main purpose of this paper is to investigate the singularities of solutions to the single Tricomi equation with derivative term and combined memory term.In addition,the blow-up of the solution to the weakly coupled system with memory term is also considered,where one is a power nonlinear term and the other is a derivative nonlinear term.Upper bound lifespan estimates of solution are obtained in the sub-critical by utilizing the test function method and iteration technique.The innovation of this paper focuses on the lifespan estimates of the solutions,which extends the well-known Strauss and Glassey conjectures.
基金Supported in part by NSFC(Nos.12401011,12201214)National Key Research and Development Program of China(No.2021YFA1000700)+3 种基金Shaanxi Fundamental Science Research Project for Mathematics and Physics(No.23JSQ053)Science and Technology Program for Youth New Star of Shaanxi Province(No.2025ZC-KJXX-29)Natural Science Basic Research Program of Shaanxi Province(No.2025JC-YBQN-091)Scientific Research Foundation for Young Talents of WNU(No.2024XJ-QNRC-01)。
文摘Let K_(j)/Q,1≤j≤ν,ν≥2 be quadratic fields with pairwise coprime discriminants Dj,and let τ_(kj)^(K_(j))(n)be the divisor function associated to Dedekind zeta function SK_(j)(s).In this paper,we consider a multidimensional general divisor problem related to the τ_(kj)^(K_(j))(n)involving several number fields over square integers,by establishing the corresponding asymptotic formula.As an application,we also obtain the asymptotic formula of variance of these coefi icients.
文摘Biomass-derived carbon materials are favored for their abundance and sustainability,and ease of preparation and modification.By surface activation and modification they can have a good electrical conductivity,excellent catalytic activity,a remarkable adsorption capacity,and different interfacial physicochemical functionalities.Surface-modified biochars have found wide applications in energy storage,environmental remediation,and catalysis.However,achieving precise and controllable modification of their active sites remains a challenge.Recent advances and future prospects for controlling their surface morphology,defect engineering,and surface coating strategies,with particular attention to their means of fabrication,are reviewed.
文摘A detailed investigation was carried out to understand how the variations in configurations of the spiroannulated 6-6-6-5-5 pentacyclic diastereoisomers,the key intermediates for the synthesis of two C30 terpene quinonemethides and their stereoisomers,impact the reactivity of cyclopropanation.The configurations at C9,C8,and C14 for all four pentacyclic diastereoisomers involved in the diastereoisomeric mixture were determined through a combination of suitable chemical derivatization and multiple NMR spectroscopic analyses.Based on the defined configuration,the 3D structures of these diastereoisomers were optimized by density functional theory(DFT)calculation.These investigations provide reasonable supports,mainly from the steric considerations,for understanding why different diastereoisomers exhibit markedly different reactivity,as well as regio-and stereo-selectivity for cyclopropanation.In addition,the mechanism for the construction of the spiroannulated 6-6-6-5-5 pentacyclic scaffold via intramolecular Michael/aldol cascade was also investigated by deuterium labeling experiments.
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.
