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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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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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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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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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来自一项艾日布林联合吉西他滨对比紫杉醇联合吉西他滨作为HER2阴性转移性乳腺癌的一线化疗的Ⅱ期、多中心、随机试验的包含神经病变相关量表的生活质量结果：韩国癌症研究组试验(KCSG BR13-11)

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癌症 2019年第8期38卷 368-376页

作者： Ji‑Yeon kim Seri Park Seock‑Ah Im Sung‑Bae kim Joohyuk Sohn Keun Seok Lee Yee Soo Chae Ki Hyeong Lee Jee Hyun kim Young‑Hyuck Im tae‑yong kim Kyung‑Hun Lee Jin‑Hee Ahn Gun Min kim In Hae Park Soo Jung Lee Hye Sook Han Se Hyun kim Kyung Hae Jung Yeon Hee Park Korean Cancer Study Group Division of Hematology‑Oncology Department of MedicineSamsung Medical CenterSungkyunkwan University School of Medicine81 Irwon‑roGangnam‑guSeoul 06351South Korea Department of Health Sciences and Technology Samsung Advanced Institute for Health Sciences and TechnologySungkyunkwan UniversitySeoul 06351South Korea Department of Internal Medicine Seoul National University HospitalCancer Research InstituteCollege of MedicineSeoul National UniversitySeoul 03080South Korea Department of Oncology Asan Medical CenterUniversity of Ulsan College of MedicineSeoul 05505South Korea Division of Medical Oncology Department of Internal MedicineYonsei University College of MedicineSeoul 03722South Korea Center for Breast Cancer National Cancer CenterGoyang 10408South Korea Department of Internal Medicine Kyungpook National University HospitalDaegu 41944South Korea Deparment of Internal Medicine Chungbuk National University HospitalCheongju 28644South Korea Department of Internal Medicine Seoul National University Bundang HospitalSeoul National University College of MedicineSeongnam 13620South Korea 不详

背景与目的一项比较艾日布林联合吉西他滨(eribulin plus gemcitabine,EG)或紫杉醇联合吉西他滨(paclitaxel plus gemcitabine,PG)作为转移性乳腺癌(metastatic breast cancer,MBC)患者一线化疗方案的II期临床试验发现,EG方案的神经毒性较低,但疗效与PG方案相似。在本研究中,我们分析了该临床实验中的癌症患者生命质量测评量表–紫杉烷(functional assessment of cancer therapy-taxane,FACT-Taxane)问卷评分以确定他们的生活质量(quality of life,QoL)。方法使用韩国版的FACT-Taxane问卷评估QoL。在评估基线之后,前12个疗程中每2个疗程评估1次QoL,之后每3个疗程评估1次QoL。使用线性混合模型评估EG组和PG组QoL的差异。结果在118例入组患者中,117例在基线时回复了FACT-Taxane问卷,PG组中有1例患者没有回复。EG组和PG组之间的基线QoL评分没有差异。在治疗期间,除了第11个疗程外,在第2–13个化疗疗程后,PG组紫杉烷亚量表评分显著高于EG组(均P<0.05)。神经病变特异性分析显示PG组患者的神经病症状比EG组患者更早出现且更严重(P<0.001)。结论在我们的QoL分析中,与PG方案相比,EG方案延迟并减少神经病变的发生。因此,艾日布林是MBC一线化疗药物紫杉醇的合理替代品。

关键词：转移性乳腺癌艾日布林紫杉醇神经病生活质量癌症患者生命质量测评量表–紫杉烷问卷

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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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Highly Elastic,Bioresorbable Polymeric Materials for Stretchable,Transient Electronic Systems

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Nano-Micro Letters 2024年第6期16卷 1-13页

作者： Jeong‑Woong Shin Dong‑Je kim tae‑Min Jang Won Bae Han Joong Hoon Lee Gwan‑Jin Ko Seung Min Yang Kaveti Rajaram Sungkeun Han Heeseok Kang Jun Hyeon Lim Chan‑Hwi Eom Amay J.Bandodkar Hanul Min Suk‑Won Hwang KU‑KIST Graduate School of Converging Science and Technology Korea University145 Anam‑roSeongbuk‑guSeoul 02841Republic of Korea SK Hynix 2091Gyeongchung‑daeroBubal‑eupIcheon‑siGyeonggi‑do 17336Republic of Korea Hanwha Systems Co. Ltd.188Pangyoyeok‑roBundang‑guSeongnam‑siGyeonggi‑do 13524Republic of Korea Department of Electrical and Computer Engineering North Carolina State UniversityRaleighNC 27606USA Center for Advanced Self‑Powered Systems of Integrated Sensors and Technologies(ASSIST) North Carolina State UniversityRaleighNC 27606USA Department of Integrative Energy Engineering Korea University145 Anam‑roSeongbuk‑guSeoul 02841Republic of Korea Biomaterials Research Center Korea Institute of Science and Technology(KIST)5 Hwarang‑ro 14‑gilSeongbuk‑guSeoul 02792Republic of Korea Semiconductor R&D Center Samsung Electronics Co.Ltd.Hwaseong‑siGyeonggi‑do 18448Republic of Korea Center for Advanced Biomolecular Recognition Biomedical Research DivisionKorea Institute of Science and Technology(KIST)Seoul 02792Republic of Korea

Substrates or encapsulants in soft and stretchable formats are key components for transient,bioresorbable electronic systems;however,elastomeric polymers with desired mechanical and biochemical properties are very limited compared to nontransient ***,we introduce a bioresorbable elastomer,poly(glycolide-co-ε-caprolactone)(PGCL),that contains excellent material properties including high elongation-at-break(<1300%),resilience and toughness,and tunable dissolution *** of PGCLs as polymer matrices,in combination with conducing polymers,yields stretchable,conductive composites for degradable interconnects,sensors,and actuators,which can reliably function under external *** of device components with wireless modules demonstrates elastic,transient electronic suture system with on-demand drug delivery for rapid recovery of postsurgical wounds in soft,time-dynamic tissues.

关键词： Biodegradable elastomer Conductive polymer composites Biomedical device Transient electronics

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