Background:The traditional manual literature screening approach is limited by its time-consuming nature and high labor costs.A pressing issue is how to leverage large language models to enhance the efficiency and qual...Background:The traditional manual literature screening approach is limited by its time-consuming nature and high labor costs.A pressing issue is how to leverage large language models to enhance the efficiency and quality of evidence-based evaluations of drug efficacy and safety.Methods:This study utilized a manually curated reference literature database—comprising vaccine,hypoglycemic agent,and antidepressant evaluation studies—previously developed by our team through conventional systematic review methods.This validated database served as the gold standard for the development and optimization of LitAutoScreener.Following the PICOS(Population,Intervention,Comparison,Outcomes,Study Design)principles,a chain-of-thought reasoning approach with few-shot learning prompts was implemented to develop the screening algorithm.We subsequently evaluated the performance of LitAutoScreener using 2 independent validation cohorts,assessing both classification accuracy and processing efficiency.Results:For respiratory syncytial virus vaccine safety validation title-abstract screening,our tools based on GPT(GPT-4o),Kimi(moonshot-v1-128k),and DeepSeek(deepseek-chat 2.5)demonstrated high accuracy in inclusion/exclusion decisions(99.38%,98.94%,and 98.85%,respectively).Recall rates were 100.00%,99.13%,and 98.26%,with statistically significant performance differences(χ^(2)=5.99,P=0.048),where GPT outperformed the other models.Exclusion reason concordance rates were 98.85%,94.79%,and 96.47%(χ^(2)=30.22,P<0.001).In full-text screening,all models maintained perfect recall(100.00%),with accuracies of 100.00%(GPT),100.00%(Kimi),and 99.45%(DeepSeek).Processing times averaged 1 to 5 s per article for title–abstract screening and 60 s for full-text processing(including PDF preprocessing).Conclusions:LitAutoScreener offers a new approach for efficient literature screening in drug intervention studies,achieving high accuracy and significantly improving screening efficiency.展开更多
A novel p-n heterojunction of anα-Fe_(2)O_(3)/NiO composite was prepared by precipitation and hydrothermal methods.The structure,morphology and composition of the composite were characterized by numerous spectroscopi...A novel p-n heterojunction of anα-Fe_(2)O_(3)/NiO composite was prepared by precipitation and hydrothermal methods.The structure,morphology and composition of the composite were characterized by numerous spectroscopic methods and its gas sensing properties for triethylamine(TEA)were also tested.The results showed that the composite(Fe/Ni=4:1 atomic ratio)exhibited a fast response approximately 4 times that ofα-Fe_(2)O_(3)with excellent selectivity,stability and linear response in the range from 5 to 25 ppm TEA at 140℃,which was due to the large specific surface area of the hierarchical structure and the formation of p-n heterojunctions at the interface of both the metal oxides.Therefore,the composite synthesized in this study is a promising sensing material for the detection of TEA and the work provides a new route to rationally design sensor structures for realizing the synergetic functions of metal oxide semiconductor interfaces.展开更多
In this work,globular WS_(2)/Co_(9)S_(8)nanoflowers coated with nitrogen-doped carbon(NC)and anchored on nitrogen-doped porous graphene(NPG)foam(NPG@WS_(2)/Co_(9)S_(8)@NC)were successfully fabricated via solvothermal ...In this work,globular WS_(2)/Co_(9)S_(8)nanoflowers coated with nitrogen-doped carbon(NC)and anchored on nitrogen-doped porous graphene(NPG)foam(NPG@WS_(2)/Co_(9)S_(8)@NC)were successfully fabricated via solvothermal and chemical vapor deposition methods.The WS_(2)/Co_(9)S_(8)heterostructure has the ability to generate an internal electric field that acts as a powerful driving factor for charge transport.The NC layer and three-dimensional NPG foam provide a special structure for the stabilization of WS_(2)nanosheets and Co_(9)S_(8)nanoparticles,which not only increases its conductivity and expands the layer spacing,but also mitigates structural changes in electrode materials during charge and discharge.When NPG@WS_(2)/Co_(9)S_(8)@NC is treated as the anode in a lithium-ion battery(LIB),a capacity of 952 mA h g^(−1)at 1 A g^(−1)can be achieved even after 600 cycles.The combined effect of self-supported electrodes and heterostructures has given us some new opportunities for improving the capability of anode components in LIBs.展开更多
It is critical to identify the reaction mechanism of carbon supported metal catalysts for the exploration of high-performance catalysts in acetylene hydrochlorination.Herein,we reported a systematic study on the role ...It is critical to identify the reaction mechanism of carbon supported metal catalysts for the exploration of high-performance catalysts in acetylene hydrochlorination.Herein,we reported a systematic study on the role of defective carbon for ruthenium catalysts in acetylene hydrochlorination via density functional theory calculations and experimental methods.The single vacancy sites on the surface of defective carbon form strong chemical bonds with ruthenium chloride and increase the electron density of ruthenium ions in the ruthenium catalyst.The deactivation rate of ruthenium catalysts in acetylene hydrochlorination is approximately linearly related to their acidity and coke deposition.Further studies on the reaction mechanism show that the reaction barrier of the defective carbon supported ruthenium chloride with high electron density is reduced,and the polymerization of acetylene and vinyl chloride,which is the side reaction of acetylene hydrochlorination,is significantly inhibited.Thus,the defective carbon supported ruthenium catalyst shows high catalytic activity and stability.This work contributes to understanding the effect of the electron density of the catalyst on the main and side reactions and the rational design of catalysts for acetylene hydrochlorination.展开更多
Oxygen absorption and the thermal stability of Al_(147)nanoparticles were studied by means of classical molecular dynamics simulations and Monte Carlo methods.The results suggest that for the studied sizes,oxygen inco...Oxygen absorption and the thermal stability of Al_(147)nanoparticles were studied by means of classical molecular dynamics simulations and Monte Carlo methods.The results suggest that for the studied sizes,oxygen incorporation yields an Al_(2)O_(3)nanoparticle with a Janus-like morphology,contrary to the expected core-shell nanostructure observed in simulations and experiments of nanometer-size nanoparticles.展开更多
Cerium-based MOFs have shown much potential in fields such as catalysis and gas separation.However,hexanuclear Ce(IV)node MOFs are challenging to form in the presence of redox active species due to the ease of formati...Cerium-based MOFs have shown much potential in fields such as catalysis and gas separation.However,hexanuclear Ce(IV)node MOFs are challenging to form in the presence of redox active species due to the ease of formation of Ce^(3+)in solution.Here,a facile solvent-assisted linker exchange procedure was developed to functionalize Ce-UiO-66 with amine and hydroxyl groups to produce MOFs that were unachievable via de novo methods.The resulting functionalized MOFs showed enhanced catalytic activity when testing the hydrolysis of the nerve agent simulant,dimethyl 4-nitrophenyl phosphate.By using an amine functionalized analogue of Ce-UiO-66,the hydrolysis rate was nearly doubled.With this study,we demonstrated that solvent-assisted linker exchange(SALE)is an effective tool to incorporate redox active linkers in Ce based MOFs that are otherwise unattainable de novo.展开更多
Luminescent two dimensional coordination polymers(CPs){[Cd(SDB)(H_(2)O)]·3H_(2)O}_(n)1 and{[Zn_(3)(μ-OH)_(2)(SDB)_(2)]·(PPZ)}_(n)2,(where SDB=4,4’-sulfonyldibenzoate;PPZ=piperazine)have been synthesized by...Luminescent two dimensional coordination polymers(CPs){[Cd(SDB)(H_(2)O)]·3H_(2)O}_(n)1 and{[Zn_(3)(μ-OH)_(2)(SDB)_(2)]·(PPZ)}_(n)2,(where SDB=4,4’-sulfonyldibenzoate;PPZ=piperazine)have been synthesized by solvothermal methods.The crystal structure of 1 revealed that the carboxylate moieties of the SDB ligands are involved in“paddle wheel”type coordination with the metal nodes to engender a double chain loop which is further connected byμ-2 type coordination from one of the carboxylate oxygens,generating a two dimensional coordination polymer.In the case of 2,the two dimensional framework is constructed by bridging the one dimensional tri-metallic(Zn_(3)μ_(3)-OH)strands with the SDB ligand with a cylindrical cavity occupied by a piperazine moiety.Comprehensive characterization of both pristine compounds 1 and 2 by various physico-chemical methods,structural analysis and photoluminescence properties of activated CPs 1’and 2’towards the detection of nitroaromatics have been investigated.Both activated compounds 1’and 2’showed sensing of nitro explosive TNP(2,4,6-trinitrophenol)compared to other nitro analytes by fluorescence quenching properties.展开更多
High current density and low cost are key considerations in the design of new electrolytic water catalytic materials.Herein,ternary metal-organic framework(MOF)arrays with a coral-like nanostructure are constructed vi...High current density and low cost are key considerations in the design of new electrolytic water catalytic materials.Herein,ternary metal-organic framework(MOF)arrays with a coral-like nanostructure are constructed via solvothermal growth and in situ electrochemical deposition methods.The excellent gas transfer capability of self-supported electrodes and the synergistic effect between transition metals contribute to the stable operation of the composite electrodes at high current densities.The results demonstrate that FeNiCo/NF and FeNiCoPt/NF exhibit remarkable OER(262 mV at 100 mA cm^(-2))and HER performance(218 mV at 100 mA cm^(-2)).The two-electrode system(FeNiCo/NF||FeNiCoPt/NF)only requires a terminal voltage of 1.70 V to drive the overall water splitting reaction to a current density of 100 mA cm^(-2),with electrochemical stability maintained for over 100 h.展开更多
Serious wound infection by the colonization and development of drug-resistant bacteria has attracted widespread attention of the society with the urge for searching advanced antibacterial methods.The NIR-triggered ant...Serious wound infection by the colonization and development of drug-resistant bacteria has attracted widespread attention of the society with the urge for searching advanced antibacterial methods.The NIR-triggered antimicrobial photothermal therapy(PTT)using nanomaterials as energy donors has the advantage of a wide antibacterial spectrum,but it is still restricted by its low efficacy.展开更多
Zinc(Zn)alloys offer advantages such as abundant resources and low cost.Nevertheless,their current mechanical properties limit application in more advanced fields.Due to the lack of clear compositional design methods,...Zinc(Zn)alloys offer advantages such as abundant resources and low cost.Nevertheless,their current mechanical properties limit application in more advanced fields.Due to the lack of clear compositional design methods,the development of high-performance Zn alloys is urgently needed.To this end,this work proposes a fast and effective design strategy for Zn alloys based on machine learning(ML).The prediction models for the ultimate tensile strength,elongation,and hardness were successfully developed,with accuracies exceeding 90%.Interpretability analysis of the models was performed using the SHAP method with particle swarm optimization(PSO).Furthermore,a ML-based Zn alloy composition design system(ZACDS)was proposed by integrating the Bayesian optimization algorithm.A novel high-strength Zn alloy was successfully designed using ZACDS,demonstrating good agreement between predicted and experimental mechanical properties.This approach offers a new strategy for Zn alloy design under different compositional constraints and performance requirements.展开更多
Dear readers,It is our pleasure to present six articles in this first issue.Focusing on specific social phenomena,these contributions combine social theory with newly developed computational methods.The articles emplo...Dear readers,It is our pleasure to present six articles in this first issue.Focusing on specific social phenomena,these contributions combine social theory with newly developed computational methods.The articles employ a wide range of approaches,including online social experiments,agent-based modeling,computational network analysis,and LLM-based prompt design.展开更多
基金supported by the National Natural Science Foundation of China(grant no.72074011)the Research Project of China Drug Supervision and Administration Research Association(2025-Y-Y-012).
文摘Background:The traditional manual literature screening approach is limited by its time-consuming nature and high labor costs.A pressing issue is how to leverage large language models to enhance the efficiency and quality of evidence-based evaluations of drug efficacy and safety.Methods:This study utilized a manually curated reference literature database—comprising vaccine,hypoglycemic agent,and antidepressant evaluation studies—previously developed by our team through conventional systematic review methods.This validated database served as the gold standard for the development and optimization of LitAutoScreener.Following the PICOS(Population,Intervention,Comparison,Outcomes,Study Design)principles,a chain-of-thought reasoning approach with few-shot learning prompts was implemented to develop the screening algorithm.We subsequently evaluated the performance of LitAutoScreener using 2 independent validation cohorts,assessing both classification accuracy and processing efficiency.Results:For respiratory syncytial virus vaccine safety validation title-abstract screening,our tools based on GPT(GPT-4o),Kimi(moonshot-v1-128k),and DeepSeek(deepseek-chat 2.5)demonstrated high accuracy in inclusion/exclusion decisions(99.38%,98.94%,and 98.85%,respectively).Recall rates were 100.00%,99.13%,and 98.26%,with statistically significant performance differences(χ^(2)=5.99,P=0.048),where GPT outperformed the other models.Exclusion reason concordance rates were 98.85%,94.79%,and 96.47%(χ^(2)=30.22,P<0.001).In full-text screening,all models maintained perfect recall(100.00%),with accuracies of 100.00%(GPT),100.00%(Kimi),and 99.45%(DeepSeek).Processing times averaged 1 to 5 s per article for title–abstract screening and 60 s for full-text processing(including PDF preprocessing).Conclusions:LitAutoScreener offers a new approach for efficient literature screening in drug intervention studies,achieving high accuracy and significantly improving screening efficiency.
基金supported by the National Natural Science Foundation of China(No.51973099,21627813 and 51772015)National Key R&D Program of China(2016YFB0301600 and 2016YFC0207100)+1 种基金Taishan Scholar Program of Shandong Province(No.tsqn201812055)Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology,School of Chemistry and Chemical Engineering,Guangxi University,Nanning 530004,China.
文摘A novel p-n heterojunction of anα-Fe_(2)O_(3)/NiO composite was prepared by precipitation and hydrothermal methods.The structure,morphology and composition of the composite were characterized by numerous spectroscopic methods and its gas sensing properties for triethylamine(TEA)were also tested.The results showed that the composite(Fe/Ni=4:1 atomic ratio)exhibited a fast response approximately 4 times that ofα-Fe_(2)O_(3)with excellent selectivity,stability and linear response in the range from 5 to 25 ppm TEA at 140℃,which was due to the large specific surface area of the hierarchical structure and the formation of p-n heterojunctions at the interface of both the metal oxides.Therefore,the composite synthesized in this study is a promising sensing material for the detection of TEA and the work provides a new route to rationally design sensor structures for realizing the synergetic functions of metal oxide semiconductor interfaces.
基金supported by the National Natural Science Foundation of China(52272296,21601122 and 51502092)the Belt and Road Initiatives International Cooperation Project(20640770300)+1 种基金the Fundamental Research Funds for the Central Universities(JKD01211601 and 1222201718002)the National Overseas High-Level Talent Youth Program in China,and the Eastern Scholar Project of Shanghai.
文摘In this work,globular WS_(2)/Co_(9)S_(8)nanoflowers coated with nitrogen-doped carbon(NC)and anchored on nitrogen-doped porous graphene(NPG)foam(NPG@WS_(2)/Co_(9)S_(8)@NC)were successfully fabricated via solvothermal and chemical vapor deposition methods.The WS_(2)/Co_(9)S_(8)heterostructure has the ability to generate an internal electric field that acts as a powerful driving factor for charge transport.The NC layer and three-dimensional NPG foam provide a special structure for the stabilization of WS_(2)nanosheets and Co_(9)S_(8)nanoparticles,which not only increases its conductivity and expands the layer spacing,but also mitigates structural changes in electrode materials during charge and discharge.When NPG@WS_(2)/Co_(9)S_(8)@NC is treated as the anode in a lithium-ion battery(LIB),a capacity of 952 mA h g^(−1)at 1 A g^(−1)can be achieved even after 600 cycles.The combined effect of self-supported electrodes and heterostructures has given us some new opportunities for improving the capability of anode components in LIBs.
基金supported by the National Natural Science Foundation of China(NSFC grant no.21908197)the“Rare Earth and Coal Chemical Industry”Key Science and Technology Project of Inner Mongolia Autonomous Region(no.2019ZD017)+2 种基金the Key Project of National Natural Science Foundation of China(U1809210)the National Key Research and Development Program of China(no.2016YFE0133200)the One Belt and One Road International Cooperation Project from the Key Research and Development Program of Zhejiang Province(no.2018C04021).
文摘It is critical to identify the reaction mechanism of carbon supported metal catalysts for the exploration of high-performance catalysts in acetylene hydrochlorination.Herein,we reported a systematic study on the role of defective carbon for ruthenium catalysts in acetylene hydrochlorination via density functional theory calculations and experimental methods.The single vacancy sites on the surface of defective carbon form strong chemical bonds with ruthenium chloride and increase the electron density of ruthenium ions in the ruthenium catalyst.The deactivation rate of ruthenium catalysts in acetylene hydrochlorination is approximately linearly related to their acidity and coke deposition.Further studies on the reaction mechanism show that the reaction barrier of the defective carbon supported ruthenium chloride with high electron density is reduced,and the polymerization of acetylene and vinyl chloride,which is the side reaction of acetylene hydrochlorination,is significantly inhibited.Thus,the defective carbon supported ruthenium catalyst shows high catalytic activity and stability.This work contributes to understanding the effect of the electron density of the catalyst on the main and side reactions and the rational design of catalysts for acetylene hydrochlorination.
基金supported by the Fondo Nacional de Investigaciones Científicas y Tecnológicas(FONDECYT,Chile)under grants#1160639(MK and JR),#1190662(JR,MR,FV),#11180557(RG),#1161018(SA),AFOSR Grant FA9550-16-1-0122(JR,MK and JAV)the Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia FB-0807(RG,SB,SA,JRN,FV,MK,JR,and JAV)+1 种基金JRN acknowledges the support of the scholarship grant CONICYT-PCHA Doctorado Nacional 2015-21150699Powered@NLHPC:This research was partially supported by the supercomputing infrastructure of the NLHPC(ECM-02).
文摘Oxygen absorption and the thermal stability of Al_(147)nanoparticles were studied by means of classical molecular dynamics simulations and Monte Carlo methods.The results suggest that for the studied sizes,oxygen incorporation yields an Al_(2)O_(3)nanoparticle with a Janus-like morphology,contrary to the expected core-shell nanostructure observed in simulations and experiments of nanometer-size nanoparticles.
基金support from the Defense Threat Reduction Agency(HDTRA1-19-1-0007 for the synthesis of MOFs and HDTRA1-18-1-0003 for catalysis work)This work made use of the IMSERC at Northwestern University,which has received support from the Soft and Hybrid Nanotechnology Experimental(SHyNE)Resource(NSF ECCS-1542205)+4 种基金the State of Illinois,and the International Institute for Nanotechnology(IIN).This work also made use of the Keck-II facility of Northwestern University’s NUANCE Center,which has received support from the Soft and Hybrid Nanotechnology Experimental(SHyNE)Resource(NSF ECCS-1542205)the MRSEC program(NSF DMR-1720139)at the Materials Research Centerthe International Institute for Nanotechnology(IIN)the Keck Foundationand the State of Illinois,through the IIN.
文摘Cerium-based MOFs have shown much potential in fields such as catalysis and gas separation.However,hexanuclear Ce(IV)node MOFs are challenging to form in the presence of redox active species due to the ease of formation of Ce^(3+)in solution.Here,a facile solvent-assisted linker exchange procedure was developed to functionalize Ce-UiO-66 with amine and hydroxyl groups to produce MOFs that were unachievable via de novo methods.The resulting functionalized MOFs showed enhanced catalytic activity when testing the hydrolysis of the nerve agent simulant,dimethyl 4-nitrophenyl phosphate.By using an amine functionalized analogue of Ce-UiO-66,the hydrolysis rate was nearly doubled.With this study,we demonstrated that solvent-assisted linker exchange(SALE)is an effective tool to incorporate redox active linkers in Ce based MOFs that are otherwise unattainable de novo.
基金UGC(India)for research fellowships.Publication Registration Number:CSIR-CSMCRI-178/2014.
文摘Luminescent two dimensional coordination polymers(CPs){[Cd(SDB)(H_(2)O)]·3H_(2)O}_(n)1 and{[Zn_(3)(μ-OH)_(2)(SDB)_(2)]·(PPZ)}_(n)2,(where SDB=4,4’-sulfonyldibenzoate;PPZ=piperazine)have been synthesized by solvothermal methods.The crystal structure of 1 revealed that the carboxylate moieties of the SDB ligands are involved in“paddle wheel”type coordination with the metal nodes to engender a double chain loop which is further connected byμ-2 type coordination from one of the carboxylate oxygens,generating a two dimensional coordination polymer.In the case of 2,the two dimensional framework is constructed by bridging the one dimensional tri-metallic(Zn_(3)μ_(3)-OH)strands with the SDB ligand with a cylindrical cavity occupied by a piperazine moiety.Comprehensive characterization of both pristine compounds 1 and 2 by various physico-chemical methods,structural analysis and photoluminescence properties of activated CPs 1’and 2’towards the detection of nitroaromatics have been investigated.Both activated compounds 1’and 2’showed sensing of nitro explosive TNP(2,4,6-trinitrophenol)compared to other nitro analytes by fluorescence quenching properties.
基金supported by the National Natural Science Foundation of China(Grant No.52274304 and 52073199).
文摘High current density and low cost are key considerations in the design of new electrolytic water catalytic materials.Herein,ternary metal-organic framework(MOF)arrays with a coral-like nanostructure are constructed via solvothermal growth and in situ electrochemical deposition methods.The excellent gas transfer capability of self-supported electrodes and the synergistic effect between transition metals contribute to the stable operation of the composite electrodes at high current densities.The results demonstrate that FeNiCo/NF and FeNiCoPt/NF exhibit remarkable OER(262 mV at 100 mA cm^(-2))and HER performance(218 mV at 100 mA cm^(-2)).The two-electrode system(FeNiCo/NF||FeNiCoPt/NF)only requires a terminal voltage of 1.70 V to drive the overall water splitting reaction to a current density of 100 mA cm^(-2),with electrochemical stability maintained for over 100 h.
基金supported by the National Key Research and Development Program of China(2018YFE0127000)National Natural Science Foundation of China(No.21675127)the Qinghai Special Project of Innovation Platform for Basic Conditions of Scientific Research of China(2022-ZJ-Y18).We thank Mr Zhang(State Key Laboratory of Crop Stress Biology for Arid Areas,Northwest A&F University,Yangling,China)for his assistance with SEM analysis.
文摘Serious wound infection by the colonization and development of drug-resistant bacteria has attracted widespread attention of the society with the urge for searching advanced antibacterial methods.The NIR-triggered antimicrobial photothermal therapy(PTT)using nanomaterials as energy donors has the advantage of a wide antibacterial spectrum,but it is still restricted by its low efficacy.
基金the support of Project funded by Genesis Alloys(Ningbo)Ltd(HK2023000500)National Natural Science Foundation of China(12302179,22108316)+3 种基金Natural Science Foundation of Zhejiang Province(LY24E010001)Major Science and Technology Projects in Ningbo(2024Z070,2024Z158)2025 Ningbo Yongjiang Talent Programme(2024A-120-G)Mechanics Interdisciplinary Fund for Outstanding Young Scholars of Ningbo University(ZX2025000397).
文摘Zinc(Zn)alloys offer advantages such as abundant resources and low cost.Nevertheless,their current mechanical properties limit application in more advanced fields.Due to the lack of clear compositional design methods,the development of high-performance Zn alloys is urgently needed.To this end,this work proposes a fast and effective design strategy for Zn alloys based on machine learning(ML).The prediction models for the ultimate tensile strength,elongation,and hardness were successfully developed,with accuracies exceeding 90%.Interpretability analysis of the models was performed using the SHAP method with particle swarm optimization(PSO).Furthermore,a ML-based Zn alloy composition design system(ZACDS)was proposed by integrating the Bayesian optimization algorithm.A novel high-strength Zn alloy was successfully designed using ZACDS,demonstrating good agreement between predicted and experimental mechanical properties.This approach offers a new strategy for Zn alloy design under different compositional constraints and performance requirements.
文摘Dear readers,It is our pleasure to present six articles in this first issue.Focusing on specific social phenomena,these contributions combine social theory with newly developed computational methods.The articles employ a wide range of approaches,including online social experiments,agent-based modeling,computational network analysis,and LLM-based prompt design.
