Bulletin of the Korean Chemical Society最新文献

Defining chemical problems for artificial intelligence models 为人工智能模型定义化学问题

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-01-25 DOI: 10.1002/bkcs.70113

Joonyoung F. Joung

{"title":"Defining chemical problems for artificial intelligence models","authors":"Joonyoung F. Joung","doi":"10.1002/bkcs.70113","DOIUrl":"https://doi.org/10.1002/bkcs.70113","url":null,"abstract":"Artificial intelligence has become an increasingly important tool in chemistry, yet its impact is often constrained by how chemical problems are defined for machine learning. In this Personal Account, I argue that dataset construction plays a central role in AI-driven chemistry, not merely as a preparatory step but as a means of formalizing new chemical learning problems. I summarize recent efforts to build machine-learning-ready datasets in three domains: molecular property prediction, property-conditioned molecular design, and reaction mechanism prediction. Experimentally measured optical property datasets were curated to explicitly incorporate environmental context, enabling models to learn structure–environment–property relationships that reflect real experimental conditions and to support inverse design of functional chromophores. For chemical reactivity, large-scale mechanistic datasets were constructed through rule-based imputation of elementary steps, transforming overall reactions into supervised learning problems for mechanism prediction. Limitations of sequence-based reaction models motivated the development of FlowER, which represents reactions as electron redistribution processes using bond–electron matrices and enforces mass conservation by construction, allowing direct integration with quantum chemical validation. Together, these studies illustrate a unifying perspective in which datasets, representations, models, and downstream workflows are designed jointly, guided by chemical intuition. By framing dataset construction as an act of problem definition, this Account highlights how chemists can shape the scope and direction of artificial intelligence as a tool for chemical discovery.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"317-327"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147569017","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

Quaternary ammonium-modified water-soluble boron-dipyrromethene photosensitizers for fluorescence imaging and photodynamic therapy 用于荧光成像和光动力治疗的季铵改性水溶性硼-二硝基甲烷光敏剂

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-07 DOI: 10.1002/bkcs.70110

Arrhon Mae Bongo, Hayeon Kim, Juseon Roh, Seyoon Park, Duy Khuong Mai, Seok-Jun Kim, Sung Cho, Ho-Joong Kim

{"title":"Quaternary ammonium-modified water-soluble boron-dipyrromethene photosensitizers for fluorescence imaging and photodynamic therapy","authors":"Arrhon Mae Bongo, Hayeon Kim, Juseon Roh, Seyoon Park, Duy Khuong Mai, Seok-Jun Kim, Sung Cho, Ho-Joong Kim","doi":"10.1002/bkcs.70110","DOIUrl":"https://doi.org/10.1002/bkcs.70110","url":null,"abstract":"Quaternary-ammonium-functionalized BODIPY photosensitizers were synthesized and systematically investigated to elucidate the influence of meso-phenyl electronic substitution on photophysical properties, intracellular behavior, and photodynamic therapy (PDT) performance. Four water-soluble, cationic BODIPY derivatives bearing para-substituents (–H, –OMe, –NO2, and –I) were prepared via an azide–alkyne click reaction, enabling a controlled structure–property comparison using a fixed mitochondrial-targeting scaffold. All compounds exhibited characteristic BODIPY absorption and emission profiles, with BHTP, BMTP, and BITP maintaining high fluorescence quantum yields, whereas BNTP showed pronounced fluorescence quenching due to photo-induced electron transfer. Singlet oxygen quantum yields (ΦΔ = 0.01–0.06) were strongly dependent on meso-phenyl electronic effects, with BITP displaying the highest ΦΔ as a result of the heavy-atom effect. Cellular studies revealed negligible dark cytotoxicity for all derivatives and pronounced light-induced cytotoxicity for BITP and BMTP. Confocal co-localization experiments confirmed preferential mitochondrial accumulation, as evidenced by strong overlap with MitoTracker Red signals. Collectively, these results demonstrate that meso-phenyl electronic tuning, combined with a fixed cationic and water-soluble BODIPY scaffold, provides an effective strategy for balancing fluorescence imaging and PDT activity, offering design guidelines for mitochondria-targeted theranostic photosensitizers.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"342-354"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147563712","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

Revisiting amyloid aggregation across diseases: Mechanistic insights driven by histidine tautomerism 重新审视淀粉样蛋白在疾病中的聚集：由组氨酸互变异构驱动的机制见解

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-17 DOI: 10.1002/bkcs.70123

Abbas Salimi, Rakesh Parida, Farah Rafiq, Jin Yong Lee

引用次数: 0

Cover Picture: Thermodynamic understanding of crystal nucleation and growth for halide perovskite films (BKCS 3/2026) by Da-Yeong Lee, Yu-Na Lee, Hui-Seon Kim 封面图：卤化物钙钛矿薄膜晶体成核和生长的热力学理解（BKCS 3/2026），作者：Da-Yeong Lee， Yu-Na Lee, hye - seon Kim

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 DOI: 10.1002/bkcs.70149

引用次数: 0

Surface-initiated ARGET ATRP of zwitterionic carboxybetaine methacryloyl ethylenediamine in formation of ultralow-biofouling films 两性离子羧基甜菜碱甲基丙烯酰乙二胺表面引发的ARGET ATRP形成超低生物污染膜

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-01-28 DOI: 10.1002/bkcs.70111

Inae Han, HyeongBin Rheem, Sang Yeong Han, Jayeong Kim, Insung S. Choi

{"title":"Surface-initiated ARGET ATRP of zwitterionic carboxybetaine methacryloyl ethylenediamine in formation of ultralow-biofouling films","authors":"Inae Han, HyeongBin Rheem, Sang Yeong Han, Jayeong Kim, Insung S. Choi","doi":"10.1002/bkcs.70111","DOIUrl":"https://doi.org/10.1002/bkcs.70111","url":null,"abstract":"Undesired biofouling processes severely compromise the performance and durability of materials, including those used in biomedical and marine environments, strongly demanding effective and robust antifouling coating strategies. This paper presents the design, synthesis, and application of a highly water-soluble zwitterionic monomer, carboxybetaine methacryloyl ethylenediamine (CB-MAEDA), in the fabrication of ultralow-biofouling polymer brushes via surface-initiated, activators regenerated by electron transfer atom transfer radical polymerization (SI-ARGET ATRP). CB-MAEDA is synthesized through a reproducible, high-yield (>80%) route, and its surface-initiated polymerization under ambient aqueous conditions produces uniform poly(CB-MAEDA) brushes, which achieve a 96.5% reduction in Escherichia coli adhesion. Collectively, these results demonstrate that SI-ARGET ATRP of CB-MAEDA affords thick, highly hydrophilic, and exceptionally effective antifouling coatings, underscoring its potential as a versatile platform for interface engineering in biomedical and related applications.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"240-244"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147570195","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

Polyphenolic composite nanocoating with trans-cinnamaldehyde nanoemulsion stabilized by lactoferrin 乳铁蛋白稳定反式肉桂醛纳米乳的多酚复合纳米涂层

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-07 DOI: 10.1002/bkcs.70119

Jaeeun Yoo, Sohyeon An, Bruce R. Hamaker, Jongbin Lim, Ji Hun Park

引用次数: 0

Optimization of data integration for ultra-trace zinc isotope ratio analysis by continuous heating thermal ionization mass spectrometry with single-collector sequential detection 单收集器连续加热热电离质谱分析超痕量锌同位素比值的数据集成优化

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-10 DOI: 10.1002/bkcs.70120

Jong-Ho Park

{"title":"Optimization of data integration for ultra-trace zinc isotope ratio analysis by continuous heating thermal ionization mass spectrometry with single-collector sequential detection","authors":"Jong-Ho Park","doi":"10.1002/bkcs.70120","DOIUrl":"https://doi.org/10.1002/bkcs.70120","url":null,"abstract":"The thermal ionization mass spectrometry (TIMS) coupled with the continuous heating method was applied to the isotopic analysis of Zn at an ultra-trace level (1 ng) using the certified reference material IRMM-3702. Because nanogram-level Zn produces weak ion signals that require single secondary electron multiplier (SEM) sequential detection, a detailed evaluation of data treatment procedures was carried out to secure high analytical performance. Three integration methods (summed intensities, simple averaging, and intensity-weighted averaging) were experimentally evaluated for four integration ranges defined relative to the maximum 64Zn+ intensity (full, “over 1%”, “over 25%”, and “over 75%”). The results showed that the analytical performance (accuracy, precision, and uncertainty) is strongly affected by both the integration method and the integration range. Method I (summed intensities) and Method III (intensity-weighted averaging) produced isotope ratios with relatively high precision and acceptable accuracy, while Method III showed slightly better analytical performance compared to Method I. Method II (simple averaging) produced large deviations and poor precision when applied to the full range, although the analytical performance improved when reduced integration ranges were applied. These findings indicate that the optimized data treatment procedure for the continuous heating TIMS analysis of Zn isotopes is the use of Method I or III with the integration ranges of “over 25%”, as they yield comparable analytical performance in this range. The results establish a methodological procedure for accurate and precise Zn isotope ratio measurements at ultra-trace levels, extending the applicability of TIMS as a competitive tool for geochemical, environmental, and biomedical research.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"361-369"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147564571","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

Thermodynamic understanding of crystal nucleation and growth for halide perovskite films 卤化物钙钛矿薄膜晶体成核和生长的热力学理解

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-11 DOI: 10.1002/bkcs.70118

Da-Yeong Lee, Yu-Na Lee, Hui-Seon Kim

{"title":"Thermodynamic understanding of crystal nucleation and growth for halide perovskite films","authors":"Da-Yeong Lee, Yu-Na Lee, Hui-Seon Kim","doi":"10.1002/bkcs.70118","DOIUrl":"https://doi.org/10.1002/bkcs.70118","url":null,"abstract":"Optoelectronic properties and phase stability of halide perovskite films are predominantly governed by crystallinity and defect density of thin films. Since the halide perovskite films are generally prepared by solution process, a sufficient engineering window for modulation of nucleation and subsequent growth is ensured, leading to remarkable advances in obtaining high-quality films in line with developing various engineering strategies to control the nucleation and growth processes. This mini-review paper covers crystallization process of halide perovskite film, where basic mechanisms are introduced based on LaMer framework with Classical nucleation theory while deriving adjustable key parameters for crystallization. Meanwhile, effective strategies, being widely adopted for preparing a high-performing perovskite film, are scrutinized to understand their underlying mechanisms from thermodynamic perspective by carefully assessing the respective contribution from a surface term–in close relation with interfacial energy–driven and a volume term–in close relation with supersaturation degree–driven total Gibbs free energy change. Furthermore, subsequent crystal growth kinetics are understood by introducing two extreme conditions of diffusion-controlled and reaction-controlled growth, where underlying mechanisms of effective strategies are examined to correlate their influence on the extreme growth conditions. Lastly, the representative models for particle coarsening are introduced to understand post-growth mechanisms for grain growth.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"232-239"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147564691","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

Sitravatinib enhances doxorubicin cytotoxicity in doxorubicin-resistant K562/ADM cells 西特拉替尼增强阿霉素耐药K562/ADM细胞的阿霉素细胞毒性

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-02-23 DOI: 10.1002/bkcs.70117

Min Jeong Ahn, Min Gyo Seo, Eun Hye Kim, Seong Hwan Kim

引用次数: 0

Precious metal recycling in lithium-ion batteries: Research progress from pretreatment to multipathway recovery strategies 锂离子电池中贵金属回收：从预处理到多途径回收策略的研究进展

IF 2.2 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2026-03-20 Epub Date: 2026-03-01 DOI: 10.1002/bkcs.70116

Kangjun Cao, Shengkai Li, Jinliang Lin, Lijing Han, Donghui Liu, Yao Liu, Qi Wang, Bin Feng, Kuifang Zhang, Longfei Zeng

{"title":"Precious metal recycling in lithium-ion batteries: Research progress from pretreatment to multipathway recovery strategies","authors":"Kangjun Cao, Shengkai Li, Jinliang Lin, Lijing Han, Donghui Liu, Yao Liu, Qi Wang, Bin Feng, Kuifang Zhang, Longfei Zeng","doi":"10.1002/bkcs.70116","DOIUrl":"https://doi.org/10.1002/bkcs.70116","url":null,"abstract":"The growing demand for lithium-ion batteries (LIBs) has intensified the need for sustainable lithium sources, as natural reserves struggle to meet global requirements. Spent LIBs (S-LIBs), rich in Li, present a promising alternative for Li extraction, providing both environmental and economic benefits. Given the research progress in this field, it is of great significance to systematically sort out the S-LIB recycling technology system in a timely manner. This review systematically summarizes the latest research findings and technological advancements in the field of S-LIB recycling in recent years. Firstly, it conducts an in-depth analysis of the pretreatment system in the recycling process, including core links such as the safe discharge, disassembly, and precise separation of S-LIBs. By horizontally comparing the advantages and disadvantages of different treatment methods in terms of efficiency, energy consumption, and environmental friendliness, targeted suggestions for optimization schemes are put forward. Subsequently, it focuses on the five mainstream processes, namely pyrometallurgy, hydrometallurgy, biological methods, electrochemistry, and direct regeneration. Detailed characteristic descriptions are carried out from three dimensions: core reaction mechanism, key operating technical parameters, and final product purity. On the basis of clarifying the limitations of the existing technical framework and integrating the performance comparison of various methods, this review further conducts a critical discussion on the application advantages, practical challenges, and future research directions of each technology in the recycling process. This not only provides clear insights for subsequent researchers but also offers a unique perspective for promoting the construction of a sustainable S-LIB recycling system.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"47 3","pages":"262-294"},"PeriodicalIF":2.2,"publicationDate":"2026-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147562132","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