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Data driven computational design of stable oxygen evolution catalysts by DFT and machine learning:Promising electrocatalysts

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Journal of Energy Chemistry 2024年第4期91卷 645-655页

作者： hwanyeol Park Yunseok kim Seulwon Choi Ho Jun kim Department of Display Materials Engineering Soonchunhyang UniversityAsanChung-nam 31538Republic of Korea Department of Electronic Materials Devicesand Equipment EngineeringSoonchunhyang Uni-versityAsanChungnam 31538Republic of Korea Department of Mechanical Engineering Hanyang University ERICA Campus55 Hanyangdaehak-roSangnok-guAnsanGyeonggi-do 15588Republic of Korea

The revolutionary development of machine learning(ML),data science,and analytics,coupled with its application in material science,stands as a significant milestone of the scientific community over the last *** active,stable,and cost-efficient catalysts is crucial for oxygen evolution reaction owing to the significance in a range of electrochemical energy co nversion *** this work,we have demonstrated an efficient approach of high-throughput screening to find stable transition metal oxides under acid condition for high-performance oxygen evolution reaction(OER)catalysts through density functional theory(DFT)calculation and a machine learning algorithm.A methodology utilizing both the Materials Project database and DFT calculations was introduced to assess the acid stability under specific reaction *** upon this,OER catalytic activity of acid-stable materials was examined,highlighting potential OER catalysts that meet the required *** identified IrO_(2),Fe(SbO_(3))_(2),Co(SbO_(3))_(2),Ni(SbO_(3))_(2),FeSbO_(4),Fe(SbO_(3))4,MoWO_(6),TiSnO_(4),CoSbO_(4),and Ti(WO_(4))_(2)as promising catalysts,several of which have already been experimentally discovered for their robust OER performance,while others are novel for experimental exploration,thereby broadening the chemical scope for efficient OER *** of the bond length of TM-O and the first ionization energy were used to unveil the OER activity *** the calculated results,guidance has been derived to effectively execute advanced high-throughput screenings for the discovery of catalysts with favorable ***,the intrinsic correlation between catalytic performance and various atomic and structural factors was elucidated using the ML *** these approaches,we not only streamline the choice of the promising electrocatalysts but also offer insights for the design of varied catalyst models and the discovery of superior c

关键词： Transition metal oxides Oxygen evolution reaction High-throughput screening First-principles calculation Machine learning

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Recent Advances in Patterning Strategies for Full‑Color Perovskite Light‑Emitting Diodes

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Nano-Micro Letters 2024年第3期16卷 99-137页

作者： Gwang Heon Lee Kiwook kim Yunho kim Jiwoong Yang Moon Kee Choi Graduate School of Semiconductor Materials and Devices Engineering Center for Future Semiconductor Technology(FUST)Ulsan National Institute of Science and Technology(UNIST)Ulsan 44919Republic of Korea Department of Energy Science and Engineering Daegu Gyeongbuk Institute of Science and Technology(DGIST)Daegu 42988Republic of Korea Energy Science and Engineering Research Center Daegu Gyeongbuk Institute of Science and Technology(DGIST)Daegu 42988Republic of Korea Department of Materials Science and Engineering Ulsan National Institute of Science and Technology(UNIST)Ulsan 44919Republic of Korea Center for Nanoparticle Research Institute for Basic Science(IBS)Seoul 08826Republic of Korea

Metal halide perovskites have emerged as promising light-emitting materials for next-generation displays owing to their remarkable material characteristics including broad color tunability,pure color emission with remarkably narrow bandwidths,high quantum yield,and solution *** recent advances have pushed the luminance efficiency of monochromic perovskite light-emitting diodes(PeLEDs)to their theoretical limits,their current fabrication using the spincoating process poses limitations for fabrication of full-color *** integrate PeLEDs into full-color display panels,it is crucial to pattern red–green–blue(RGB)perovskite pixels,while mitigating issues such as cross-contamination and reductions in luminous ***,we present state-of-the-art patterning technologies for the development of full-color ***,we highlight recent advances in the development of efficient ***,we discuss various patterning techniques of MPHs(i.e.,photolithography,inkjet printing,electron beam lithography and laserassisted lithography,electrohydrodynamic jet printing,thermal evaporation,and transfer printing)for fabrication of RGB pixelated *** patterning techniques can be classified into two distinct approaches:in situ crystallization patterning using perovskite precursors and patterning of colloidal perovskite *** review highlights advancements and limitations in patterning techniques for PeLEDs,paving the way for integrating PeLEDs into full-color panels.

关键词： Perovskite Light-emitting diode Full-color display High-resolution patterning Electroluminescence

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Soleus arthrogenic muscle inhibition following acute lateral ankle sprain correlates with symptoms and ankle disability but not with postural control

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Journal of Sport and Health Science 2024年第4期13卷 559-568,F0003页

作者： Kyung-Min kim Joo-Sung kim Alan R.Needle Department of Sport Science Sungkyunkwan UniversitySuwon-si 16419Republic of Korea Department of Health and Human Performance Texas State UniversitySan MarcosTX 78666USA Department of Public Health&Exercise Science Appalachian State UniversityBooneNC 28608USA Department of Rehabilitation Science Appalachian State UniversityBooneNC 28608USA

Background:Acute lateral ankle sprains(ALAS)are associated with long-term impairments and instability tied to altered neural *** muscle inhibition(AMI)has been observed in this population;however,relationships with injury-related impairments are unclear,potentially due to the resting,prone position in which AMI is typically *** AMI during bipedal stance may provide a better understanding of this ***:AMI was assessed in 38 young adults(19 ALAS within 72 h of injury:10 males,21.4±2.7 years;19 healthy controls:10 males,21.9±2.2 years;mean±SD)using the Hoffmann reflex(H-reflex)during bipedal *** stimulation was administered to identify the _(max)imal H-reflex(H_(max))and _(max)imal motor response(M_(max))from the soleus,fibularis longus,and tibialis anterior *** primary outcome measure was the H_(max)/M_(max) *** outcomes included acute symptoms(pain and swelling),postural control during bipedal stance,and self-reported ***:No significant group-by-limb interactions were observed for any ***,a significant group main effect was observed in the soleus muscle(F(1,35)=6.82,p=0.013),indicating significantly lower H_(max)/M_(max) ratios following ALAS(0.38±0.20)compared to healthy controls(0.53±0.16).Furthermore,lower H_(max)/M_(max) ratios in the soleus significantly correlated with acute symptoms and self-reported function but not with postural ***:This study supports previous evidence of AMI in patients with ALAS,providing insight into neurophysiologic impacts of musculoskeletal *** results suggest that assessing AMI in a standing position following acute injury may provide valuable insight into how AMI develops and guide potential therapeutic options to curb and offset the formation of joint instability.

关键词： Acute injuries Balance Hoffmann reflex Neural excitability Patient-reported outcomes

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MXene-based hybrid materials for electrochemical and photoelectrochemical H_(2) generation

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Journal of Energy Chemistry 2024年第6期93卷 111-125,I0004页

作者： Jun Young kim Seung Hun Roh Chengkai Xia Uk Sim Jung Kyu kim School of Material Science and Engineering North University of ChinaTaiyuan 030051China School of Chemical Engineering Sungkyunkwan University(SKKU)2066Seobu-roJangan-guSuwon 16419Republic of Korea Hydrogen Energy Technology Laboratory Korea Institute of Energy Technology(KENTECH)NajuJeollanamdo 58330Republic of Korea SKKU Advanced Institute of Nano Technology(SAINT) Sungkyunkwan University(SKKU)2066Seobu-roJangan-guSuwon 16419Republic of Korea

The conversion of solar energy to produce clean hydrogen fuel through water splitting is an emerging strategy for efficiently storing solar energy in the form of solar *** aligns with the increasing global demand for the development of an ideal energy alternative to fossil fuels that does not emit greenhouse ***(EC) and photoelectrochemical(PEC) water splitting technologies have garnered significant attention worldwide for advanced hydrogen solar fuel production in recent *** achieve sustainable green H_(2) production,it is essential to create efficient catalyst materials that are low-cost and can replace expensive noble metal-based *** characteristics make them an ideal catalyst material for the ***-dimensional MXenes with M_(n+1)X_(n) structure have been identified as a promising option for EC and PEC water splitting due to their superior hydrophilicity,metal-like conductivity,large surface area,and adjustable surface ***,we present a summary of recent advancements in the synthesis and performance enhancement methods for MXene hybrid materials in hydrogen production through EC and PEC water ***,we examine the challenges and insights associated with the rational design of MXene-based hybrid materials to facilitate efficient water splitting for sustainable solar fuel production.

关键词： MXene Hybrid materials EC PEC HER OER Water splitting

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Neuralgic amyotrophy with hourglass-like constrictions:A case report

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World Journal of Clinical Cases 2024年第34期12卷 6728-6735页

作者： Mi-Hyeon Bang Ha-Lim Song Seok Hahn Wanil kim hwan-Kwon Do Department of Physical Medicine and Rehabilitation Haeundae Paik HospitalInje University College of MedicineBusan 48108South Korea Department of Radiology Haeundae Paik HospitalInje University College of MedicineBusan 48108South Korea Division of Biochemistry Department of Convergence Medical ScienceInstitute of Medical ScienceGyeongsang National University College of MedicineJinju 52727South Korea Department of Physical Medicine and Rehabilitation Dongnam Institute of Radiological and Medical SciencesBusan 46033South Korea

BACKGROUND Neuralgic amyotrophy(NA)is a rare disease with sudden upper limb pain followed by affected muscle *** most commonly affected area in NA is the upper part of the brachial plexus,and the paraspinal muscles are rarely affected(1.5%),making these cases difficult to distinguish from cervical *** SUMMARY A 76-year-old male presented to the emergency department with left hip pain *** undergoing left femoral neck fracture surgery,he experienced sudden left shoulder pain for 10 days with subsequent left arm *** spine computed tomography revealed mild right asymmetric intervertebral disc bulging with a decreased C5-6disc *** weeks later,an electrodiagnostic study confirmed brachial plexopathy findings involving the cervical *** resonance neurography was performed for a differential *** enhancement was identified at the upper trunk of the brachial plexus,including the C5 nerve root.A suprascapular nerve hourglass-like focal constriction(HLFC)was also identified,confirming *** being diagnosed with NA,the patient received 15 mg prednisolone,twice daily,for 3 *** therapy was initiated,including left arm strengthening exercises and electrical stimulation *** shoulder muscle strength significantly improved one CONCLUSION NA's unique features like HLFC and paraspinal involvement are crucial for accurate diagnosis,avoiding confusion with cervical radiculopathy.

关键词： Neuralgic amyotrophy Cervical radiculopathy Hourglass-like focal constriction Paraspinal muscle Magnetic resonance neurography Case report

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Heterostructured nickel-cobalt metal alloy and metal oxide nanoparticles as a polysulfide mediator for stable lithium-sulfur full batteries with lean electrolyte

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Carbon Energy 2024年第7期6卷 163-177页

作者： Hyeona Park Suyeong Lee Hyerim kim Hyunyoung Park Hun kim Jongsoon kim Marco Agostini Yang-Kook Sun Jang-Yeon hwang Department of Energy Engineering Hanyang UniversitySeoulRepublic of Korea LG Energy Solution LtdCTOLG Science ParkSeoulRepublic of Korea Department of Energy Science Sungkyunkwan UniversitySuwonRepublic of Korea SKKU Institute of Energy Science and Technology(SIEST) Sungkyunkwan UniversitySuwonRepublic of Korea Dipartimento di Chimica e Tecnologia del Farmaco Universitàdi Roma La SapienzaRomaItaly Department of Battery Engineering Hanyang UniversitySeoulRepublic of Korea

Batteries that utilize low-cost elemental sulfur and light metallic lithium as electrodes have great potential in achieving high energy ***,building a lithium-sulfur(Li-S)full battery by controlling the electrolyte volume generally produces low practical energy because of the limited electrochemical Li-S ***,the high energy/high performance of a Li-S full battery with practical sulfur loading and minimum electrolyte volume is reported.A unique hybrid architecture configured with Ni-Co metal alloy(NiCo)and metal oxide(NiCoO_(2))nanoparticles heterogeneously anchored in carbon nanotube-embedded selfstanding carbon matrix is fabricated as a host for *** work demonstrates the considerable improvement that the hybrid structure's high conductivity and satisfactory porosity promote the transport of electrons and lithium ions in Li-S *** experimental and theoretical validations,the function of NiCo and NiCoO_(2) nanoparticles as an efficient polysulfide mediator is *** particles afford polysulfide anchoring and catalytic sites for Li-S redox reaction,thus improving the redox conversion *** at high sulfur loading,the nanostructured Ni-Co metal alloy and metal oxide enable to have stable cycling performance under lean electrolyte conditions both in half-cell and full-cell batteries using a graphite anode.

关键词： full cell high energy lean electrolyte Li-S batteries polysulfide mediator

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Luminescent metal-halide perovskites:fundamentals,synthesis,and light-emitting devices

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Science China Chemistry 2024年第6期67卷 1776-1838页

作者： Kang Wang Jeong Hui kim Jie Yang Xiaoke Liu Yixuan Dou Yuxuan Li Weijian Tao Haiyun dong Haiming Zhu Kaifeng Wu Li Na Quan Feng Gao Jianpu Wang Letian Dou Yong Sheng Zhao Beijing National Laboratory for Molecular Sciences(BNLMS) Key Laboratory of PhotochemistryInstitute of ChemistryChinese Academy of SciencesBeijing100190China Davidson School of Chemical Engineering Purdue UniversityWest LafayetteIN47907USA School of Chemical Sciences University of Chinese Academy of SciencesBeijing100049China Key Laboratory of Flexible Electronics(KLOFE) Institute of Advanced Materials(IAM)&School of Flexible Electronics(Future Technologies)Nanjing Tech University(NanjingTech)Nanjing211816China Department of Physics Linköping UniversityLinköping58183Sweden Department of Chemistry Virginia TechBlacksburgVA24060USA State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian116023China Department of Chemistry Zhejiang UniversityHangzhou310058China Changzhou University Changzhou213164China Department of Chemistry Purdue UniversityWest LafayetteIN47907USA

Metal-halide perovskites have garnered considerable research attention as highly efficient light emitters in recent years due to their outstanding optoelectronic properties with remarkable tunability and excellent solution *** advancements have been achieved in the development of novel halide perovskites,and the exploitations of these materials in lightemitting *** review comprehensively outlines recent breakthroughs in metal-halide perovskites,encompassing the rational design of perovskite materials with tunable light emission properties,the controllable growth of single crystal for a deeper understanding of their structure-property relationships,as well as the fundamental insights into the photophysics and carrier dynamics in perovskite ***,it provides an overview of recent applications of perovskite materials in high-performance light-emitting diodes(LEDs)and lasers.

关键词： metal-halide perovskites perovskite luminescent materials perovskite synthesis excited-state processes perovskite light-emitting diodes perovskite lasers

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Transparent high-performance piezoceramics through pressureless sintering

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Journal of Advanced Ceramics 2024年第5期13卷 561-567页

作者： Hye-Lim Yu Woo-Seok Kang Ju-Hyeon Lee Temesgen Tadeyos Zate Young-Jin Lee Bo-Kun Koo dong-Jin Shin Min-Soo kim Soon-Jong Jeong Young Ghyu Ahn Wook Jo Department of Material Science and Engineering Ulsan National Institute of Science and TechnologyUlsan 44919Republic of Korea Energy Conversion Research Center Korea Electrotechnology Research InstituteChangwon 51543Republic of Korea MLCC Development Team Component Biz.UnitSamsung Electro-Mechanics Co.Ltd.Suwon 16674Republic of Korea

Piezoelectricity offers an electromechanical coupling that is widely utilized in transducer *** has been a consistent demand for transparent piezoelectric materials for optoelectrical ***,despite the inherent tradeoff between the transparency and the piezoelectricity,numerous strategies have been explored to develop the transparent piezoelectric ***,the most transparent piezoelectric materials developed to date is either a single crystal or materials that achieve transparency via hot-press sintering,limiting its industrial ***,we introduce a novel piezoelectric material that ensures transparency through co-doping and pressureless sintering of polycrystalline *** this study,we employed a compositional optimization approach to enhance the synergistic effect between the transparency and the piezoelectric properties of 0.71Pb(Mg_(1/3)Nb_(2/3))O_(3)–0.29PbTiO_(3)(PMN–0.29PT)*** utilizing the tape casting process for mass production and large-area manufacturing,our Pb_(0.913)La_(0.0145)Sm_(0.0145)(Mg_(1/3)Nb_(2/3))_(0.71)Ti_(0.29)O_(3)(TP2.9)ceramics exhibited over 60%transparency and large piezoelectric coefficient(d33)of 1104 pC/*** material holds considerable promise for a wide range of industrial applications in both the optical and electronic domains.

关键词： piezoelectric ceramics transparency pressureless sintering co-doping tape casting

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Malware Detection Using Dual Siamese Network Model

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Computer Modeling in Engineering & Sciences 2024年第10期141卷 563-584页

作者： ByeongYeol An JeaHyuk Yang Seoyeon kim Taeguen kim Department of Software Convergence Soonchunhyang UniversityAsan31538Republic of Korea Department of Mobility Convergence Security Soonchunhyang UniversityAsan31538Republic of Korea Department of Information Security Engineering Soonchunhyang UniversityAsan31538Republic of Korea

This paper proposes a new approach to counter cyberattacks using the increasingly diverse malware in cyber *** signature detection methods that utilize static and dynamic features face limitations due to the continuous evolution and diversity of new ***,machine learning-based malware detection techniques,such as Convolutional Neural Networks(CNN)and Recurrent Neural Networks(RNN),have gained *** these methods demonstrate high performance by leveraging static and dynamic features,they are limited in detecting new malware or variants because they learn based on the characteristics of existing *** overcome these limitations,malware detection techniques employing One-Shot Learning and Few-Shot Learning have been *** on this,the Siamese Network,which can effectively learn from a small number of samples and perform predictions based on similarity rather than learning the characteristics of the input data,enables the detection of new malware or *** propose a dual Siamese network-based detection framework that utilizes byte images converted frommalware binary data to grayscale,and opcode frequency-based images generated after extracting opcodes and converting them into *** proposed framework integrates two independent Siamese network models,one learning from byte images and the other from opcode frequency-based *** detection models trained on the different kinds of images generated separately apply the L1 distancemeasure to the output vectors themodels generate,calculate the similarity,and then apply different weights to each *** proposed framework achieved a malware detection accuracy of 95.9%and 99.83%in the experimentsusingdifferentmalware *** experimental resultsdemonstrate that ourmalware detection model can effectively detect malware by utilizing two different types of features and employing the dual Siamese network-based model.

关键词： Siamese network malware detection few-shot learning

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Regional anesthesia in a patient with primary ciliary dyskinesia:A case report

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World Journal of Clinical Cases 2024年第17期12卷 3183-3187页

作者： Hyung Joon Park Ye hwan.kim Young Joon Yoon Sang Yun Cho Department of Anesthesiology and Pain Medicine Hanyang University Guri HospitalGuri-si 471-701Gyeonggi-doSouth Korea

BACKGROUND Primary ciliary dyskinesia(PCD)is an inherited autosomal-recessive disorder of impaired mucociliary clearance characterized by chronic respiratory diseases,otolaryngological diseases,central nervous system abnormalities,reproductive system abnormalities,and cardiac function *** anesthesia in these patients is associated with a higher incidence of respiratory complications than in patients without the *** SUMMARY A 16-year-old male patient was referred to the emergency room complaining of right ankle pain due to distal tibiofibular *** years prior,he had been diagnosed with *** that time,he had experienced several episodes of pneumonia,sinusitis,and chronic middle ear infections,for which he underwent surgical *** the current admission,he presented with cough and sputum but no other respiratory symptoms.A chest computed tomography scan revealed centrilobular ground-glass opacities in both lower lobes and a calcified nodule in the left lower *** the surgical procedure and postoperative pain management,combined spinal-epidural anesthesia was *** patient’s postoperative pain score was measured by the numerical rating scale(NRS).On the day of surgery,his NRS was 5 *** the second postoperative day,the NRS score had decreased to 2–3 *** epidural catheter was removed on the fourth day following the *** patient was subsequently discharged no respiratory *** We performed combined spinal-epidural anesthesia in a patient with *** patient experienced no additional respiratory complications and was discharged with a low NRS score for pain.

关键词： Primary ciliary dyskinesia Combined spinal-epidural anesthesia Patient controlled epidural analgesia Lower limb operation Case report

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