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Bulletin of the Korean Chemical Society最新文献

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Novel low-band gap non-fullerene acceptors based on IDIC core as potential photovoltaic materials 基于 IDIC 内核的新型低带隙非富勒烯受体是潜在的光伏材料
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-08-21 DOI: 10.1002/bkcs.12891
Radhiha Ravindran, Inchan Kim, Yun-Hi Kim, Soon-Ki Kwon
{"title":"Novel low-band gap non-fullerene acceptors based on IDIC core as potential photovoltaic materials","authors":"Radhiha Ravindran,&nbsp;Inchan Kim,&nbsp;Yun-Hi Kim,&nbsp;Soon-Ki Kwon","doi":"10.1002/bkcs.12891","DOIUrl":"https://doi.org/10.1002/bkcs.12891","url":null,"abstract":"<p>Three novel non-fullerene acceptors (NFAs) (PhBu-IDT-BT-IC, PhBu-IDT-BT-IC4F and PhBu-IDT-BT-IC4Cl) based on 3,8-dioctyl-indaceno[1,2-b:5,6-b’]dithiophene (IDT) core have been designed and synthesized with and without halogen (F and Cl) substitution. The NFAs showed high thermal stability. The ultraviolet–visible absorption studies in solution and thin film for the three acceptors revealed maximum absorption from 687 to 732 nm and 731 to 847 nm, respectively. The onset of absorption in the thin film was found to be extending up to around 960 nm for PhBu-IDT-BT-IC4Cl. The optical band gap ranged from 1.30 to 1.41 eV, which are very low and useful for photovoltaic application. The introduction of halogen appreciably altered the LUMO energy levels, whereas the HOMO energy levels were nearly intact. These small molecule non-fullerene acceptors could be used as potential acceptors in bulk heterojunction organic photovoltaic (BHJ-OPV) applications.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 9","pages":"788-794"},"PeriodicalIF":1.7,"publicationDate":"2024-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A time-efficient computational binding affinity estimation protocol with utilization of limited experimental data: A case study for adenosine receptor 利用有限的实验数据估算结合亲和力的高效计算方案：腺苷受体案例研究
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-08-20 DOI: 10.1002/bkcs.12890
Ilkwon Cho, Sunghyun Moon, Kwang-Hwi Cho
{"title":"A time-efficient computational binding affinity estimation protocol with utilization of limited experimental data: A case study for adenosine receptor","authors":"Ilkwon Cho,&nbsp;Sunghyun Moon,&nbsp;Kwang-Hwi Cho","doi":"10.1002/bkcs.12890","DOIUrl":"https://doi.org/10.1002/bkcs.12890","url":null,"abstract":"<p>Estimating binding affinity is a crucial step in the drug discovery process. In computer-aided drug design, this challenge can be divided into two main tasks: finding the correct binding pose and estimating the binding free energy. In this study, we propose a new binding affinity estimation protocol that utilizes molecular docking with limited experimental data and estimates binding affinity using molecular dynamics simulation. A custom scoring function was employed during docking to identify an improved initial binding pose, and the linear interaction energy method with an optimized coefficient was used for binding affinity estimation. The protocol was validated with an external data set and applied to modafinil and its derivatives to rank their binding affinities to adenosine A2A receptors (ADORA2A) as a case study. This approach could be both time-efficient and valuable for computational drug discovery, particularly when experimental data is limited.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 9","pages":"778-787"},"PeriodicalIF":1.7,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12890","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313365","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Off–On fluorescent benzothiazole-fused coumarin for sensitive detection of nitroreductases and hydrogen sulfide 用于灵敏检测硝基还原酶和硫化氢的离体荧光苯并噻唑融合香豆素
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-08-16 DOI: 10.1002/bkcs.12889
Song Yi Yoo, Na Yoon Kim, Min Hee Lee
{"title":"Off–On fluorescent benzothiazole-fused coumarin for sensitive detection of nitroreductases and hydrogen sulfide","authors":"Song Yi Yoo,&nbsp;Na Yoon Kim,&nbsp;Min Hee Lee","doi":"10.1002/bkcs.12889","DOIUrl":"https://doi.org/10.1002/bkcs.12889","url":null,"abstract":"<p>Hydrogen sulfide (H<sub>2</sub>S) and nitroreductases (NTR) are key biological reductants, with H<sub>2</sub>S acting as a key signaling molecule and NTR reducing nitro groups to amines in cellular metabolism. Visualizing these reducing components, often overexpressed in cancer cells or bacterial environments, is crucial for metabolic understanding. Existing fluorescent probes detect these individually, but simultaneous detection methods are unexplored. We designed probe <b>1</b>, which shows high fluorescence only when both NTR and H<sub>2</sub>S are overexpressed. The probe transformed into benzothiazole-fused coumarin by NTR, exhibiting fluorescence, and shows a stronger signal in the presence of both NTR and H<sub>2</sub>S, making it a potential tool for detecting their simultaneous overexpression.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 8","pages":"699-705"},"PeriodicalIF":1.7,"publicationDate":"2024-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142050531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Advancements in non-fullerene acceptors for organic solar cells: Brief review of research trends 用于有机太阳能电池的非富勒烯受体的研究进展：研究趋势简评
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-07-31 DOI: 10.1002/bkcs.12888
Minsoo Lee, Eunhye Hwang, Taehyo Kim, Tae-Hyuk Kwon
{"title":"Advancements in non-fullerene acceptors for organic solar cells: Brief review of research trends","authors":"Minsoo Lee,&nbsp;Eunhye Hwang,&nbsp;Taehyo Kim,&nbsp;Tae-Hyuk Kwon","doi":"10.1002/bkcs.12888","DOIUrl":"https://doi.org/10.1002/bkcs.12888","url":null,"abstract":"<p>In the last few decades, fullerene-based acceptors have been extensively utilized in organic solar cells (OSCs). However, OSCs based on fullerenes suffer from low photocurrent and photovoltage due to their poor light absorption capacity and limited tunability of energy levels, which impedes efficiency improvements. Recently, non-fullerene acceptors (NFAs) have enabled rapid progress in OSCs, owing to their favorable properties such as strong light absorption, facile energy level tuning, and improved charge transport characteristics. These features have led to rapid efficiency enhancements. This review discusses the latest research trends related to NFAs, covering several factors that can be applied in the development of NFAs. Finally, we suggest prospects and challenges for high-performance NFA-based OSCs on the path to commercialization.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 8","pages":"664-674"},"PeriodicalIF":1.7,"publicationDate":"2024-07-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142050503","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
TiO2 for efficient photocatalytic decomposition of acetaldehyde: An investigation of the effects of annealing temperature, humidity, and binder 用于高效光催化分解乙醛的二氧化钛：退火温度、湿度和粘合剂影响的研究
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-07-25 DOI: 10.1002/bkcs.12887
Yong-Sog Kwon, Kyu-Chul Jung, Shufang Zhao, Yujing Ji, Shahid Saqlain, Young Dok Kim
{"title":"TiO2 for efficient photocatalytic decomposition of acetaldehyde: An investigation of the effects of annealing temperature, humidity, and binder","authors":"Yong-Sog Kwon,&nbsp;Kyu-Chul Jung,&nbsp;Shufang Zhao,&nbsp;Yujing Ji,&nbsp;Shahid Saqlain,&nbsp;Young Dok Kim","doi":"10.1002/bkcs.12887","DOIUrl":"10.1002/bkcs.12887","url":null,"abstract":"<p>TiO<sub>2</sub> photocatalysts were synthesized by simple sol gel method and annealed at 300, 500, and 600°C. Photocatalytic performance of as-prepared TiO<sub>2</sub> and annealed TiO<sub>2</sub> samples was evaluated for the decomposition of acetaldehyde under UV light irradiation. TiO<sub>2</sub> annealed at 500°C (T500) showed the highest acetaldehyde removal performance, which was attributed to combined effects of its crystallinity, defect density, surface area, narrow band gap with the dual phase of TiO<sub>2</sub>, and lifetimes of charge carriers. In humid conditions, overall acetaldehyde removal performance of T500 slightly decreased, but the extent of total oxidation of acetaldehyde into CO<sub>2</sub> increased in high humidity as compared to dry conditions. Moreover, fixation of T500 on mica sheet using binders resulted in promising photocatalytic performance, making it a potential candidate for air purification applications. Fourier-transform infra-red (FT-IR) analysis confirmed the stable existence of binder structure under dry air and UV treatment, which is crucial for real applications.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 8","pages":"706-719"},"PeriodicalIF":1.7,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141806036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cover Picture: NMR Spectroscopic Investigations of Transition Metal Complexes in Organometallic and Bioinorganic Chemistry (BKCS 7/2024) Jeongcheol Shin, Mi Hee Lim, Jiyeon Han 封面图片：有机金属和生物无机化学中过渡金属配合物的核磁共振波谱研究 (BKCS 7/2024) Jeongcheol Shin, Mi Hee Lim, Jiyeon Han
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-07-19 DOI: 10.1002/bkcs.12741
{"title":"Cover Picture: NMR Spectroscopic Investigations of Transition Metal Complexes in Organometallic and Bioinorganic Chemistry (BKCS 7/2024) Jeongcheol Shin, Mi Hee Lim, Jiyeon Han","authors":"","doi":"10.1002/bkcs.12741","DOIUrl":"https://doi.org/10.1002/bkcs.12741","url":null,"abstract":"<p>This review describes the application of nuclear magnetic resonance (NMR) spectroscopy in characterizing transition metal complexes. By utilizing NMR spectroscopy on both diamagnetic and paramagnetic transition metal complexes, extensive insights into their geometric, electronic, and magnetic properties are obtained. Enhancing our comprehension of NMR spectra broadens the analytical techniques available for studying transition metal complexes in organometallic and bioinorganic chemistry. More details are available in the article by Jeongcheol Shin, Mi Hee Lim, Jiyeon Han.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 7","pages":"567"},"PeriodicalIF":1.7,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12741","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141730065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Novel allosteric glutaminase inhibitors with macrocyclic structure activity relationship analysis (part 2) 利用大环结构活性关系分析的新型异位谷氨酰胺酶抑制剂（第 2 部分）
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-07-04 DOI: 10.1002/bkcs.12883
Eun Ji Lee, Jiyoon Jang, Rajath Cyriac, Mi Ran Yun, Yeongju Kwon, Myoung Eun Jung, Gildon Choi, Chong Hak Chae, Byoung Chul Cho, Kwangho Lee
{"title":"Novel allosteric glutaminase inhibitors with macrocyclic structure activity relationship analysis (part 2)","authors":"Eun Ji Lee,&nbsp;Jiyoon Jang,&nbsp;Rajath Cyriac,&nbsp;Mi Ran Yun,&nbsp;Yeongju Kwon,&nbsp;Myoung Eun Jung,&nbsp;Gildon Choi,&nbsp;Chong Hak Chae,&nbsp;Byoung Chul Cho,&nbsp;Kwangho Lee","doi":"10.1002/bkcs.12883","DOIUrl":"10.1002/bkcs.12883","url":null,"abstract":"<p>Glutamine-addicted cancer metabolism is recently recognized as novel cancer target especially for KRAS and KEAP1 co-occurring mutations. To identify more drug-like GLS inhibitors, we report the amides in the wing macrocycles for GLS inhibition with unique SAR analysis. Although the amidotriazoles (amides in the wing) are in general less potent than those of acylaminothiadiazole analogs (reverse amides in the wing), macrocycle 4, 5, and 7 are selected as a potent macrocyclic GLS inhibitor in both biochemical and cell viability assays. Selected molecules result in partial reduction in intracellular glutamate levels in LR (LDK378-resistant) cells which is consistent to their cells viability result. Finally, selected compounds reduce the growth of A549 and H460 cells which have co-occurring mutations including KRAS and KEAP1. The putative binding mode of macrocycle 4 is also suggested using a molecular docking model.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 7","pages":"639-644"},"PeriodicalIF":1.7,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12883","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141679485","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Controlled assembly of gold nanoparticles: Methods and plasmon coupling properties 金纳米粒子的可控组装：方法和等离子体耦合特性
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-06-29 DOI: 10.1002/bkcs.12886
Sangwoon Yoon
{"title":"Controlled assembly of gold nanoparticles: Methods and plasmon coupling properties","authors":"Sangwoon Yoon","doi":"10.1002/bkcs.12886","DOIUrl":"https://doi.org/10.1002/bkcs.12886","url":null,"abstract":"<p>Gold nanoparticles (AuNPs) exhibit excellent plasmonic properties, including bright color and generation of localized electric field, hot carriers, and heat. These properties are widely applied in biology, sensing, spectroscopy, catalysis, and medicine. More attractive is that these properties are tremendously enhanced when AuNPs are assembled and form nanogaps between the particles. Therefore, assembling AuNPs in a controlled fashion is a key step for the study and applications of plasmonic properties. In this Account, I will introduce my group's collective efforts that have been made for a decade to develop the best assembly method. I will describe the assembly procedure in detail and demonstrate the various nanoassemblies produced by the method. The controlled assembly allows us to systematically examine the relationship between the plasmonic properties and structural parameters of the nanogaps. Among many properties, I focus on plasmon coupling. To conclude, I will discuss the prospects of nanoassembly plasmonics.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 8","pages":"689-698"},"PeriodicalIF":1.7,"publicationDate":"2024-06-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12886","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142050516","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Polyethyleneimine incorporated hydroxyapatite for improved colloidal stability 加入聚乙烯亚胺的羟基磷灰石可提高胶体稳定性
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-06-28 DOI: 10.1002/bkcs.12855
Hyebin Choi, Jaun An, Keunyoung Lee, Ki-Young Kwon
{"title":"Polyethyleneimine incorporated hydroxyapatite for improved colloidal stability","authors":"Hyebin Choi,&nbsp;Jaun An,&nbsp;Keunyoung Lee,&nbsp;Ki-Young Kwon","doi":"10.1002/bkcs.12855","DOIUrl":"https://doi.org/10.1002/bkcs.12855","url":null,"abstract":"<p>We report on the preparation of a polyethyleneimine-incorporated hydroxyapatite (PEI-HAP) and its enhanced colloidal stability. Three PEI-HAPs having different amine contents are synthesized by hydrothermal treatment (200 °C) of the HAP prepared at room temperature (rt-HAP). The crystallinity of PEI-HAP is improved compared to rt-HAP due to the heat treatment. In addition, the size of PEI-HAP (50.4 nm) increased compared to rt-HAP (32.1 nm) after heat treatment. However, the presence (or concentration) of PEI has little effect on the crystallinity and size of the samples. Ninhydrin test indicates the presence of amine group in PEI-HAPs. XPS experiments verified that maximum amine content amounts to 2.81%. As the amount of amine increases, the zeta potential is changed from −22.6 to +31.7 mV due to the adsorption of PEI on HAP surface. Consequently, the sample having high positive valuable zeta potential of +31.7 mV exhibits colloidal stability of more than 6 h.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 7","pages":"614-619"},"PeriodicalIF":1.7,"publicationDate":"2024-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141730357","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modulation of Li+ microenvironment in liquid electrolyte for interface design of Li-metal anodes 调节液态电解质中的 Li+ 微环境以实现锂金属阳极的界面设计
IF 1.7 4区 化学
Bulletin of the Korean Chemical Society Pub Date : 2024-06-26 DOI: 10.1002/bkcs.12884
Minhong Lim, Jiwon Lee, Soyeon Lee, Seungsoo Park, Hongkyung Lee
{"title":"Modulation of Li+ microenvironment in liquid electrolyte for interface design of Li-metal anodes","authors":"Minhong Lim,&nbsp;Jiwon Lee,&nbsp;Soyeon Lee,&nbsp;Seungsoo Park,&nbsp;Hongkyung Lee","doi":"10.1002/bkcs.12884","DOIUrl":"https://doi.org/10.1002/bkcs.12884","url":null,"abstract":"<p>While lithium metal anodes (LMAs) offer the highest energy density, positioning them as a promising material for graphite, they suffer from uneven electroplating morphology and the formation of Li dendrites. Given the pivotal role of the solid-electrolyte interphase (SEI), which is formed by electrolyte decomposition, in mitigating dendritic growth, extensive research has been conducted on liquid electrolytes in Li metal batteries (LMBs). This mini-review presents the historical advancements in LMB electrolytes, focusing on modulating the Li<sup>+</sup> microenvironment and LMA interface chemistry to inhibit Li dendrite formation. We traced the evolution of LMB electrolytes from traditional formulations to advanced designs. In particular, the reinforcement of the SEI and the compact morphology of the deposited Li are deeply discussed at each advancement in liquid electrolytes. We subsequently identify common characteristics among these advanced electrolytes and conclude by discussing future directions and strategies for rational design.</p>","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 8","pages":"648-663"},"PeriodicalIF":1.7,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142050549","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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