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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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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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Programmable directional color dynamics using plasmonics

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Microsystems & Nanoengineering 2024年第1期10卷 325-334页

作者： Gyurin kim doeun kim Soeun Ko Jang-Hwan Han Juhwan kim Joo Hwan Ko Young Min Song Hyeon-Ho Jeong School of Electrical Engineering and Computer Science Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea Department of Semiconductor Engineering Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea Artificial Intelligence(AI)Graduate School Gwangju Institute of Science and TechnologyGwangju 61005Republic of Korea

Adaptive multicolor filters have emerged as key components for ensuring color accuracy and resolution in outdoor visual ***,the current state of this technology is still in its infancy and largely reliant on liquid crystal devices that require high voltage and bulky structural ***,we present a multicolor nanofilter consisting of multilayered‘active’plasmonic nanocomposites,wherein metallic nanoparticles are embedded within a conductive polymer *** nanocomposites are fabricated with a total thickness below 100 nm using a‘lithography-free’method at the wafer level,and they inherently exhibit three prominent optical modes,accompanying scattering phenomena that produce distinct dichroic reflection and transmission ***,a pivotal achievement is that all these colors are electrically manipulated with an applied external voltage of less than 1 V with 3.5 s of switching speed,encompassing the entire visible ***,this electrically programmable multicolor function enables the effective and dynamic modulation of the color temperature of white light across the warm-to-cool spectrum(3250 K-6250 K).This transformative capability is exceptionally valuable for enhancing the performance of outdoor optical devices that are independent of factors such as the sun’s elevation and prevailing weather conditions.

关键词： directional prevailing exceptional

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Effect of smoking on the risk of gastrointestinal cancer after cholecystectomy: A national population-based cohort study

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World Journal of Gastrointestinal Surgery 2024年第9期16卷 2796-2807页

作者： Minseob kim Kyung-do Han Seung-Hyun Ko Yoonkyung Woo Jae Hyun Han Department of Surgery Graduate School of MedicineThe Catholic University of KoreaSeoul 06591South Korea Department of Statistics and Actuarial Science Soongsil UniversitySeoul 06978South Korea Division of Endocrinology and Metabolism Department of Internal MedicineSt Vincent’s HospitalCollege of MedicineThe Catholic University of KoreaSuwon 16247South Korea Division of Hepatobiliary-Pancreas Surgery and Liver Transplantation Department of SurgerySt Vincent’s HospitalCollege of MedicineThe Catholic University of KoreaSuwon 16247South Korea

BACKGROUND The role of smoking in the incidence of colorectal cancer(CRC)or gastric cancer(GC)in populations undergoing cholecystectomy has not been *** To evaluate the effect of smoking on CRC or GC development in cholecystectomy *** A total of 174874 patients who underwent cholecystectomy between January 1,2010 and December 31,2017 were identified using the Korean National Health Insurance Service claims *** patients were matched 1:1 with mem-bers of a healthy population according to age and *** or GC risk after cholecystectomy and the association between smoking and CRC or GC risk in cholecystectomy patients were evaluated using adjusted hazard ratios(HRs)and 95%*** The risks of CRC(adjusted HR:1.15;95%CI:1.06-1.25;P=0.0013)and GC(adjusted HR:1.11;95%CI:1.01-1.22;P=0.0027)were significantly higher in cholecystectomy *** the population who underwent cholecystectomy,both CRC and GC risk were higher in those who had smoked compared to those who had never *** both cancers,the risk tended to increase in the order of non-smokers,ex-smokers,and current *** addition,a positive correlation was observed between the amount of smoking and the risks of both CRC and *** Careful follow-up and screening should be performed,focusing on the increased risk of gastrointestinal cancer in the cholecystectomy group,particularly considering the individual smoking habits.

关键词： Cholecystectomy Smoking,Gastric cancer Colon cancer Risk factor Hazard ratio

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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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Analysis of the Oscillatory Flows of Multiple Shock Waves in a Constant Area Duct

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Journal of Thermal Science 2024年第3期33卷 794-806页

作者： K JAMES Jintu kim Heuy dong Department of Mechanical Engineering Andong National UniversityAndong36729Republic of Korea CAD-IT Korea Co. Ltd.Seoul08591Republic of Korea

The oscillatory response of multiple shock waves to downstream perturbations in a supersonic flow is studied numerically in a rectangular *** shock waves are formed inside the duct at a shock Mach number of *** duct has an exit height of H,and the effect of duct resonance on multiple shock oscillations is investigated by attaching exit ducts of lengths 0H,50H,and *** downstream disturbance frequency varied from 10 Hz to 200 Hz to explore the oscillation characteristics of the multiple shock *** oscillatory response of shock waves under self-excited and forced oscillation conditions are analyzed in terms of wall static pressure,shock train leading-edge location,shock train length,and the size of the separation *** extent of the initial shock location increases with an increase in exit duct length for the self-excited oscillation *** analysis of the shock train leading edge and the spectral analysis of wall static pressure variations are *** variation in the shock train length is analyzed using the pressure ratio method for self-excited as well as forced *** RMS amplitude of the normalized shock train length(ζ_(ST))increases with an increase in the exit duct length for the self-excited oscillation *** the downstream perturbation frequency is increased,ζ_(ST)is decreased for exit duct *** all exit duct designs and downstream forcing frequencies,the size of the separation bubble grows and shrinks during the shock oscillations,demonstrating the dependence on duct resonance and forced oscillations.

关键词： shock train downstream disturbance supersonic flow shock wave boundary layer interaction duct resonance flow separation

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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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