Chemistry - An Asian Journal最新文献

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Cover Feature: Silica-based Materials for Mercury Detection and Removal: A Chelation-Free Solution (Chem. Asian J. 8/2025)
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-17 DOI: 10.1002/asia.202580803
Thanudkit Jitjaroendee, Supphachok Chanmungkalakul, Vuthichai Ervithayasuporn, Supavadee Kiatisevi
{"title":"Cover Feature: Silica-based Materials for Mercury Detection and Removal: A Chelation-Free Solution (Chem. Asian J. 8/2025)","authors":"Thanudkit Jitjaroendee,&nbsp;Supphachok Chanmungkalakul,&nbsp;Vuthichai Ervithayasuporn,&nbsp;Supavadee Kiatisevi","doi":"10.1002/asia.202580803","DOIUrl":"https://doi.org/10.1002/asia.202580803","url":null,"abstract":"<p>A novel pyrene-functionalized silica material (PySiO₂) offers a highly effective solution for detecting and removing mercury ions (Hg<sup>2+</sup>) from water. This material exhibits excellent selectivity and sensitivity, achieving a remarkable 83% removal efficiency. The underlying mechanism involves a combination of charge-dipole and π-electron interactions, which facilitate the capture of Hg<sup>2+</sup>. Importantly, PySiO₂ can be reused, making it a promising and sustainable solution for water purification. More details can be found in article number e202401591 by Supavadee Kiatisevi and co-workers.\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"20 8","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/asia.202580803","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846070","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Cover Feature: A Remarkable ParaCEST Activity Shown by a Co(II) Complex of Bis-Dipicolinamideacetamide With One Inner Sphere Water Molecule (Chem. Asian J. 8/2025)
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-17 DOI: 10.1002/asia.202580802
Soumyadarshi Rath, Suvam Kumar Panda, Anupriya Chattapadhya, Chandan Goswami, Akhilesh Kumar Singh
{"title":"Cover Feature: A Remarkable ParaCEST Activity Shown by a Co(II) Complex of Bis-Dipicolinamideacetamide With One Inner Sphere Water Molecule (Chem. Asian J. 8/2025)","authors":"Soumyadarshi Rath,&nbsp;Suvam Kumar Panda,&nbsp;Anupriya Chattapadhya,&nbsp;Chandan Goswami,&nbsp;Akhilesh Kumar Singh","doi":"10.1002/asia.202580802","DOIUrl":"https://doi.org/10.1002/asia.202580802","url":null,"abstract":"<p>The article highlights a paraCEST study of Co(II), Fe(II) and Ni(II) complexes of N,N-dimethyl pyridine-based tri(carboxamide) ligand BDPAA. The Co(II) complex of BDPAA shows a remarkable CEST effect unlike its corresponding Fe(II) and Ni(II) complexes. More details can be found in article number e202401405 by Akhilesh Kumar Singh and co-workers.\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"20 8","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/asia.202580802","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Front Cover: Competition vs. Cooperativity of I⋅⋅⋅Omorpholinyl and I⋅⋅⋅Cl−M Halogen Bonds in Cocrystals of Zinc(II) and Copper(II) Coordination Compounds Carrying Multiple Acceptor Sites (Chem. Asian J. 8/2025)
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-17 DOI: 10.1002/asia.202580801
Vinko Nemec, Ruđer Sušanj, Nea Baus Topić, Dominik Cinčić
{"title":"Front Cover: Competition vs. Cooperativity of I⋅⋅⋅Omorpholinyl and I⋅⋅⋅Cl−M Halogen Bonds in Cocrystals of Zinc(II) and Copper(II) Coordination Compounds Carrying Multiple Acceptor Sites (Chem. Asian J. 8/2025)","authors":"Vinko Nemec,&nbsp;Ruđer Sušanj,&nbsp;Nea Baus Topić,&nbsp;Dominik Cinčić","doi":"10.1002/asia.202580801","DOIUrl":"https://doi.org/10.1002/asia.202580801","url":null,"abstract":"<p>The design of a majority of halogen-bonded metal-organic cocrystals prepared to date has been based on strategies using coordination compounds as halogen bond acceptors and organic molecules as donors. Metal complexes can be tailored by an introduction of acceptor sites in several ways. In article number e202401916, Vinko Nemec, Dominik Cinčić, and co-workers demonstrate a strategy for synthesizing cocrystals by utilizing metal complexes whose pendant chloride group and the morpholinyl oxygen atom enable halogen bonding.\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"20 8","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/asia.202580801","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143846058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Synthesis of Iron Porphyrin with Pendant Thiol Groups: Progress Toward a Model of the Heme/Cu Active Site of Sulfite Reductase.
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202401806
Souvik Dinda, Ankita Sarkar, Kumarjit Banerjee, Rajat Saha, Triparna Roy, Abhishek Dey
{"title":"Synthesis of Iron Porphyrin with Pendant Thiol Groups: Progress Toward a Model of the Heme/Cu Active Site of Sulfite Reductase.","authors":"Souvik Dinda, Ankita Sarkar, Kumarjit Banerjee, Rajat Saha, Triparna Roy, Abhishek Dey","doi":"10.1002/asia.202401806","DOIUrl":"https://doi.org/10.1002/asia.202401806","url":null,"abstract":"<p><p>The heme/Cu sulfite reductase bears a distal Cu metal coordinated to two cysteines. This enzyme catalyzes the reduction of sulfite to H<sub>2</sub>S. Very little is known about the electronic structure and reactivity of this enzyme. Synthetic modelling can allow access to the properties of the active site. However, installing thiolates on porphyrin rings is not adequately represented in the literature. In this paper, we describe a synthetic methodology to install multiple thiolates on porphyrin rings which can be used to bind a second metal. In addition, to the complexity of keeping several thiols adjacent to each other, this work also reports unprecedented demetallation of iron porphyrin in the presence of multiple thiol functional groups in the vicinity.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202401806"},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143810053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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 Feature: Single-Atom Based Metal-Organic Frameworks for Efficient C−S Cross-Coupling (Chem. Asian J. 7/2025)
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202580702
Gobbilla Sai Kumar, Deepak Kumar, Aditya Thakur, Mukul Gupta, Praveen Kumar Velpula, Rabindranath Lo, Kolleboyina Jayaramulu
{"title":"Cover Feature: Single-Atom Based Metal-Organic Frameworks for Efficient C−S Cross-Coupling (Chem. Asian J. 7/2025)","authors":"Gobbilla Sai Kumar,&nbsp;Deepak Kumar,&nbsp;Aditya Thakur,&nbsp;Mukul Gupta,&nbsp;Praveen Kumar Velpula,&nbsp;Rabindranath Lo,&nbsp;Kolleboyina Jayaramulu","doi":"10.1002/asia.202580702","DOIUrl":"https://doi.org/10.1002/asia.202580702","url":null,"abstract":"<p>Jayaramulu Kolleboyina and co-workers engineered a nickel single-atom catalyst (UiO-66/Ni) with Ni atoms covalently anchored to defect-engineered Zr-oxide clusters in the UiO-66 framework, synthesized via a simple solution impregnation method. This catalyst shows uniform Ni atom distribution, exceptional stability, and high catalytic performance in C–S coupling reactions of aryl thiols and aryl halides, achieving high activity and selectivity across various substituents at room temperature, maintaining stability. More details can be found in article number e202401578.<figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"20 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/asia.202580702","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801318","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
The Influence of Different Morphologies of Black TiO2 Supported Pt Catalysts on the Catalytic Oxidation of Glycerol.
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202500175
Zhihui Wang, Xueqiong Zhang, Bo Hai, Hao Zhang, Yun Qu, Xin Liu, Lijun Ding
{"title":"The Influence of Different Morphologies of Black TiO<sub>2</sub> Supported Pt Catalysts on the Catalytic Oxidation of Glycerol.","authors":"Zhihui Wang, Xueqiong Zhang, Bo Hai, Hao Zhang, Yun Qu, Xin Liu, Lijun Ding","doi":"10.1002/asia.202500175","DOIUrl":"https://doi.org/10.1002/asia.202500175","url":null,"abstract":"<p><p>The increased production of biodiesel has resulted in a corresponding rise in glycerol (GLY) production. The glycerol oxidation reaction is characterized by mild reaction conditions and relatively simple products, making it a widely utilized method for glycerol conversion and one of the most promising industrial approaches. In this study, we prepared black titanium dioxide-supported platinum catalysts with different morphology. Different catalysts were synthesized by altering the morphology of the support and the reduction temperature of the support, which exhibited distinct activities and performance in the catalytic oxidation of glycerol to glyceric acid under alkali-free conditions. The evaluation of the catalysts revealed that when flaky black titanium dioxide (F-B-TiO<sub>2</sub>) is employed as a support, the catalyst Pt/F-B-TiO<sub>2</sub> (600 °C), reduced at 600 °C, demonstrates the best catalytic performance. Characterization results indicate that the Ti<sup>3+</sup> content in the flaky (F-B-TiO<sub>2</sub>) support is higher compared to other morphologies. Additionally, at a calcination temperature of 600 °C, the Pt° content is maximized among the synthesized catalysts. Based on the experimental and characterization results, the catalytic performance is collaboratively influenced by the presence of Ti<sup>3+</sup> and Pt<sup>0</sup>.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202500175"},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143810088","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Harvesting Bright Green Photoluminescence of Tb2(BDC)3(H2O)4 MOF via Pressure-Modulated Ligand-to-Metal Energy Transfer.
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202401784
Yanxue Yin, Yixuan Wang, Ting Zhang, Yunfeng Yang, Weibin Wang, Binhao Yang, Qing Yang, Zhihao Xiao, Xinyi Yang
{"title":"Harvesting Bright Green Photoluminescence of Tb<sub>2</sub>(BDC)<sub>3</sub>(H<sub>2</sub>O)<sub>4</sub> MOF via Pressure-Modulated Ligand-to-Metal Energy Transfer.","authors":"Yanxue Yin, Yixuan Wang, Ting Zhang, Yunfeng Yang, Weibin Wang, Binhao Yang, Qing Yang, Zhihao Xiao, Xinyi Yang","doi":"10.1002/asia.202401784","DOIUrl":"https://doi.org/10.1002/asia.202401784","url":null,"abstract":"<p><p>Lanthanide metal-organic frameworks (Ln-MOFs) exhibit distinctive emission spectra and prolonged luminescent lifetimes, thereby offering a unique platform for the advancement of solid-state photoluminescence (PL) materials. However, the mismatch between the energy levels of metal ions and organic ligands leads to a weak PL emission. Herein, this study presents a pressure-treated strategy aimed at achieving efficient green PL in Tb<sub>2</sub>(BDC)<sub>3</sub>(H<sub>2</sub>O)<sub>4</sub> MOF. Compared to the initial intensity, the PL intensity is enhanced eightfold below 3.1 GPa. Intriguingly, the PL intensity of pressure-treated sample is amplified by 2.5-fold compared to the initial state, and the green emission monochromaticity is maintained. Experiments and calculations reveal that the enhanced hydrogen bonds are retained to the ambient conditions after pressure treatment. They lock the conjugated configuration formed between the planes of carboxyl group and benzene ring, facilitating the intersystem crossing. The reduced distances between metal ions and organic ligands drive the ligand-to-metal energy transfer process. This finding provided significant insights into structure-property relationship of Tb<sub>2</sub>(BDC)<sub>3</sub>(H<sub>2</sub>O)<sub>4</sub>, offering a new platform for boosting emission enhancement in Ln-MOFs.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202401784"},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143810350","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Front Cover: Electrochemically Driven Site-Selective N-Hydroxymethylation of Indoles and Derivatives (Chem. Asian J. 7/2025)
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202580701
Thanathip Chomphunuch, Kannika La-ongthong, Praewpan Katrun, Natthapat Sawektreeratana, Natchayatorn Keawkla, Darunee Soorukram, Pawaret Leowanawat, Vichai Reutrakul, Panida Surawatanawong, Thanthapatra Bunchuay, Chutima Kuhakarn
{"title":"Front Cover: Electrochemically Driven Site-Selective N-Hydroxymethylation of Indoles and Derivatives (Chem. Asian J. 7/2025)","authors":"Thanathip Chomphunuch,&nbsp;Kannika La-ongthong,&nbsp;Praewpan Katrun,&nbsp;Natthapat Sawektreeratana,&nbsp;Natchayatorn Keawkla,&nbsp;Darunee Soorukram,&nbsp;Pawaret Leowanawat,&nbsp;Vichai Reutrakul,&nbsp;Panida Surawatanawong,&nbsp;Thanthapatra Bunchuay,&nbsp;Chutima Kuhakarn","doi":"10.1002/asia.202580701","DOIUrl":"https://doi.org/10.1002/asia.202580701","url":null,"abstract":"<p>The cover highlights a novel electro-oxidative approach towards the synthesis of <i>N</i>-hydroxymethylated indoles and related derivatives with the use of <i>N</i>-(hydroxymethyl)-<i>N</i>-methylacetamide generated in situ from <i>N</i>,<i>N</i>-dimethylacetamide (DMA) and water (H<sub>2</sub>O) as a formaldehyde surrogate. The design of the artwork featuring the integration of the synthetic transformation process with the celebration of the accomplishment of this work, is inspired by the Thailand Countdown 2025 Festival in Bangkok. Celebrated on New Year's Eve, this iconic event displays dazzling fireworks illuminating the sky and shimmering lights reflecting off Bangkok's magnificent Thai architecture. The imagery symbolizes a celebration of Thailand's advancement in electrochemical synthesis. More details can be found in article number e202401489 by Chutima Kuhakarn and co-workers.<figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":"20 7","pages":""},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/asia.202580701","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143801706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Planar, Twisted, or Curved Extended Tetrathiafulvalenes with Polycyclic Aromatic Hydrocarbon Cores Featuring Five-Membered Rings.
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202500356
Viktor Bliksted Roug Pedersen, Mogens Brøndsted Nielsen
{"title":"Planar, Twisted, or Curved Extended Tetrathiafulvalenes with Polycyclic Aromatic Hydrocarbon Cores Featuring Five-Membered Rings.","authors":"Viktor Bliksted Roug Pedersen, Mogens Brøndsted Nielsen","doi":"10.1002/asia.202500356","DOIUrl":"https://doi.org/10.1002/asia.202500356","url":null,"abstract":"<p><p>Tetrathiafulvalene (TTF) and polycyclic aromatic hydrocarbons (PAHs) represent two distinct classes of redox-active chromophores. By merging these two classes in so-called extended tetrathiafulvalenes, new physico-chemical characteristics emerge. Here in this study, we summarize the properties of such PAH-extended TTFs for which the PAH core incorporates five-membered carbo-cyclic rings together with six-, seven-, and/or eight-membered rings. A key structural motif of these molecules is the planar 2-(1H-inden-1-ylidene)-1,3-dithiole unit. Fusing two such units directly together or via various one- or two-dimensional PAH scaffolds has during the past decade provided a large selection of planar, twisted, or curved extended TTFs. Strong associations of radical cations are in some cases obtained, corresponding to redox-controlled self-assembly in solution, and these associations have allowed for the ready generation of semi-conducting salts by electrocrystallization. Some molecules exhibit remarkable multiredox behavior and can reversibly reach high cationic states, and, in some cases, also anionic states. Several structural examples also reveal how closed-shell versus open-shell characters of the dication states can be controlled by the nature of the PAH core, particularly by the number of Clar sextets within the core.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202500356"},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143809992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights.
IF 3.5 3区 化学
Chemistry - An Asian Journal Pub Date : 2025-04-09 DOI: 10.1002/asia.202500006
Dongdong Wang, Yuting Xiong, Qianying Sheng, Yi Huang, Guangyan Qing
{"title":"Theoretical Calculations in Separation Science for Analytical Chemistry: Applications and Insights.","authors":"Dongdong Wang, Yuting Xiong, Qianying Sheng, Yi Huang, Guangyan Qing","doi":"10.1002/asia.202500006","DOIUrl":"https://doi.org/10.1002/asia.202500006","url":null,"abstract":"<p><p>Separation and enrichment are critical steps in analytical detection, necessitating advanced materials with high selectivity and adsorption capacity for target compounds. In order to improve separation efficiency and selectivity, computational simulation could elucidate interaction mechanisms and analyze potential adsorption/desorption processes, providing a theoretical foundation for the optimization and design of separation materials. Recently, computational simulation has become an indispensable and crucial mean in separation science for analytical chemistry. Using various simulation software, researchers could investigate the structures, properties, and performance of separation materials at multiple levels and scales. In this review, we summarize the applications of computational simulations in the field of separation science, focusing on the separation of polar molecules, geometric isomers, enantiomer compounds, and post-translationally modified peptides. These calculation methods include quantum chemistry, molecular docking, molecular dynamics simulations, high-throughput screening, and machine learning. Finally, we discuss the current challenges and potential breakthroughs in computational simulation, aiming to offer valuable insights for researchers dedicated to computational simulation, material development, and separation applications.</p>","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e202500006"},"PeriodicalIF":3.5,"publicationDate":"2025-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143810090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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