Precision Chemistry最新文献_第9页

Synthesis of Two Oligocarbazoles Enabling Efficient Dopamine Detection 两种低聚氨基甲酚的合成及其对多巴胺的有效检测。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-30 DOI: 10.1021/prechem.5c00398

Chengye Yuan, Ke Yin, Huabi Xie, Yu Zuo, Ningwen Sun, Peng Xu, Jinling Zhang

引用次数: 0

Rational Design of PANI Sensors for Detection of Ammonia and Ethyl-Substituted Aliphatic Amines: A Dual Experimental-Theoretical Strategy 用于氨和乙基取代脂肪胺检测的聚苯胺传感器的合理设计：实验-理论双重策略。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-24 DOI: 10.1021/prechem.5c00185

Snehangshu Paine, Mehul Darji, Krupaba Gohil, Anu Manhas, Kalisadhan Mukherjee

{"title":"Rational Design of PANI Sensors for Detection of Ammonia and Ethyl-Substituted Aliphatic Amines: A Dual Experimental-Theoretical Strategy","authors":"Snehangshu Paine, Mehul Darji, Krupaba Gohil, Anu Manhas, Kalisadhan Mukherjee","doi":"10.1021/prechem.5c00185","DOIUrl":"10.1021/prechem.5c00185","url":null,"abstract":"Accurate prediction and validation of interactions betweentargetgases and sensors through combined theoretical and experimental studiesremain important for the rational design of next-generation sensors.In this work, we present a comprehensive dual approach, i.e., first-principlesdensity functional theory (DFT) analysis coupled with precise experimentalvalidation, to demonstrate polyaniline (PANI) as a sensing materialfor the detection of ammonia and a homologous series of ethyl-substitutedaliphatic amines (ethylamine, diethylamine, and triethylamine). Thesevapors are not only essential indicators of food spoilage but alsoserve as noninvasive breath biomarkers for kidney-related disordersin humans. DFT calculations reveal distinct interaction trends governedby molecular basicity and steric hindrance, with the strongest affinityobserved for ethylamine, followed by ammonia, diethylamine, and triethylamine.The theoretical predictions are validated using chemiresistive PANI-basedsensors, demonstrating an excellent correlation between interactionstrength and sensor response. Moreover, the kinetics of interactionsbetween the studied vapors and PANI were studied by using the Langmuiradsorption mechanism to estimate reaction rate constants. The strongagreement between computational and experimental results demonstratesthe reliability of this integrated approach in accurately correlatingmolecular interactions of PANI for the sensing of ammonia and aminevapors.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 5","pages":"584–598"},"PeriodicalIF":7.7,"publicationDate":"2026-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148139053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Precision-Oriented Crystal Engineering of Vanadium–Phosphorus Oxides Catalysts: Unlocking Multi-Effect Performance in Selective Oxidation 钒磷氧化物催化剂的精密结晶工程：在选择性氧化中解锁多效应性能。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-02-02 DOI: 10.1021/prechem.5c00090

Qi Sang, Zhe Zhang, Mengyue Li, Bin He, Huanghao Ning, Kexin Li, Zengxi Li, Ruixia Liu

{"title":"Precision-Oriented Crystal Engineering of Vanadium–Phosphorus Oxides Catalysts: Unlocking Multi-Effect Performance in Selective Oxidation","authors":"Qi Sang, Zhe Zhang, Mengyue Li, Bin He, Huanghao Ning, Kexin Li, Zengxi Li, Ruixia Liu","doi":"10.1021/prechem.5c00090","DOIUrl":"10.1021/prechem.5c00090","url":null,"abstract":"Vanadium–phosphorus oxides (VPO) represent a familyof complexmixed-metal oxides with structurally diverse crystalline phases, amongwhich (VO)2P2O7 serves as the predominantactive phase in the selective oxidation of n-butaneto maleic anhydride (MA) and in ammonia oxidation. The catalytic activity,selectivity, and long-term stability are critically governed by crystalstructure features, such as phase composition, lattice defects, andstructural dynamics under reaction conditions. Based on this, thisreview systematically summarizes the crystallographic evolution ofVPO catalysts, encompassing their historical development, synthesismethods, and structural characterization. Emphasis is placed on therelationship between the crystal structure and catalytic performance,especially in the context of n-butane oxidation.The mechanisms of phase transformation among different VPO crystallineforms are thoroughly discussed, offering insight into how structuralevolution affects the catalytic behavior. Additionally, this reviewhighlights advanced strategies for modulating the phase compositionand enhancing the stability of VPO catalysts, including doping, redoxtreatments, and morphology control, which collectively contributeto the design of “tailored” catalysts that balance highconversion rates with excellent selectivity. Finally, future researchdirections are proposed, including in situ and operando studies, multiscalemodeling, and advanced synthetic techniques, to drive the developmentof next-generation VPO catalysts for efficient and sustainable selectiveoxidation applications.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 5","pages":"547–563"},"PeriodicalIF":7.7,"publicationDate":"2026-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148139064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Access to Fluorene-Fused Isoquinolones Containing an Axially Chiral Element via Cascade Bi-Annulation Reaction of Indene-Dienes 通过茚-二烯级联双环反应制备含轴向手性元素的芴-融合异喹诺酮类化合物。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-26 DOI: 10.1021/prechem.5c00356

Yan Zhao, Yi-Hang Deng, Ming-Yang Yu, Yin-Fu Zhang, Wei He, Chuan-Bao Zhang, Qiu-Xia Han, Ji-Ya Fu

引用次数: 0

Reversible Interlayer Coupling/Decoupling in Bilayer Graphene Regulated by Electrochemical Hydrogenation 电化学加氢调控双层石墨烯可逆层间耦合/去耦。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-27 DOI: 10.1021/prechem.5c00315

Yanbo Zhang, Yizhe Wang, Wenchang Zhang, Na Shu, Xiaolan Wang, Yan Yu, Kun Ni, Yanwu Zhu

{"title":"Reversible Interlayer Coupling/Decoupling in Bilayer Graphene Regulated by Electrochemical Hydrogenation","authors":"Yanbo Zhang, Yizhe Wang, Wenchang Zhang, Na Shu, Xiaolan Wang, Yan Yu, Kun Ni, Yanwu Zhu","doi":"10.1021/prechem.5c00315","DOIUrl":"10.1021/prechem.5c00315","url":null,"abstract":"Chemical functionalization can effectively regulate thepropertiesof graphene by altering π electrons, but the direct controlof interlayer interaction in bilayer graphene (BLG) by such a techniqueremains elusive. Herein, we report an in situ observationof reversible interlayer coupling/decoupling in BLG, which is sensitiveto electrochemical hydrogenation. It is found that electrochemicalpotential applied via an organic electrolyte containing protons causespreferential hydrogenation of one graphene layer in BLG, accompaniedby the presence of new Raman modes. At the same time, the other graphenelayer remains almost intact under electrochemical gating, resultingin an overall high electric conductance yet sensitive to the interlayerdecoupling in BLG. With density functional theory simulations, 4H-BLGis identified as a critical intermediate structure during hydrogenation,and the van der Waals interaction in BLG is effectively modified bysp3 bonding formed on the hydrogenated layer. Our workprovides new insights into the regulation of interlayer interactionthrough surface functionalization in van der Waals stacking materials.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 5","pages":"622–631"},"PeriodicalIF":7.7,"publicationDate":"2026-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148139011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Harnessing Visible Light: MXene/g-C3N4/WO3/NiO Nanocomposite for Rapid Degradation of Tetracycline 利用可见光：MXene/g‑C3N4/WO3/NiO纳米复合材料快速降解四环素。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-27 DOI: 10.1021/prechem.5c00203

Suganya Josephine Gali Anthoni, Rubesh Ashok Kumar S, Vasvini Mary D, Vidhya Lakshmi N, Mary Nisha U

{"title":"Harnessing Visible Light: MXene/g-C3N4/WO3/NiO Nanocomposite for Rapid Degradation of Tetracycline","authors":"Suganya Josephine Gali Anthoni, Rubesh Ashok Kumar S, Vasvini Mary D, Vidhya Lakshmi N, Mary Nisha U","doi":"10.1021/prechem.5c00203","DOIUrl":"10.1021/prechem.5c00203","url":null,"abstract":"The ubiquity of antibiotics such as tetracycline (TC)in aquaticenvironments poses serious global health issues due to their persistenceand ability to enhance antimicrobial resistance. This paper presentsMXene/g-C3N4/WO3/NiO (MGWN), preparedby a simple hydrothermal route, which was evaluated for its performanceas a photocatalyst in the photodegradation of TC under visible light.The coupling of metal oxides (WO3 and NiO) with carbon-basedmaterials (MXene and g-C3N4) promotes photocatalyticactivity through enhanced light absorption and charge separation.In-depth characterization using FT-IR, XRD, UV-DRS, FE-SEM, HR-TEM,and EDAX validated the development of textured nanostructure withparticle sizes in the range 10–35 nm and a band gap of 2.84eV. Photocatalytic activity tests demonstrated that MGWN exhibiteda remarkable TC (5 ppm) removal rate of 99.35% within 120 min, adheringclosely to pseudo-first-order kinetics. The apparent rate constant(k) was calculated to be 1.55 × 10–2 min–1 (R2 0.9931),indicating a substantial rate of reaction. Further stability and reusabilityassessments revealed that the MGWN nanocomposite maintained over 90%photocatalytic efficiency after five consecutive cycles, reinforcingits potential for sustainable wastewater treatment applications. Thefindings highlight the MGWN nanocomposite as an effective and stablephotocatalyst for removing persistent organic pollutants, paving theway for future advancements in environmental remediation technologies.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 5","pages":"599–611"},"PeriodicalIF":7.7,"publicationDate":"2026-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148138986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Benchmarking Foundation Potentials against Quantum Chemistry Methods for Predicting Molecular Redox Potentials 基础电位与量子化学方法预测分子氧化还原电位的对比。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-23 DOI: 10.1021/prechem.5c00258

Yicheng Chen, Lixue Cheng, Yan Jing, Peichen Zhong

{"title":"Benchmarking Foundation Potentials against Quantum Chemistry Methods for Predicting Molecular Redox Potentials","authors":"Yicheng Chen, Lixue Cheng, Yan Jing, Peichen Zhong","doi":"10.1021/prechem.5c00258","DOIUrl":"10.1021/prechem.5c00258","url":null,"abstract":"Computational high-throughput virtualscreening is essential foridentifying redox-active molecules for sustainable applications, suchas electrochemical carbon capture. A primary challenge in this approachis the high computational cost associated with accurate quantum chemistrycalculations. Machine learning foundation potentials (FPs) trainedon extensive density functional theory (DFT) calculations offer acomputationally efficient alternative. Here, we benchmark the MACE-OMol-0and UMA FPs against a hierarchy of DFT functionals for predictingexperimental molecular redox potentials for both electron transfer(ET) and proton-coupled electron transfer (PCET) reactions. We findthat these FPs achieve exceptional accuracy for PCET processes, rivalingtheir target DFT method. However, the performance is diminished forET reactions, particularly for multielectron transfers involving reactiveions that are underrepresented in the OMol25 training data, revealinga key out-of-distribution limitation. To overcome this, we proposean optimal hybrid workflow that uses the FPs for efficient geometryoptimization and thermochemical analysis, followed by a crucial single-pointDFT energy refinement and an implicit solvation correction. This pragmaticapproach provides a robust and scalable strategy for acceleratinghigh-throughput virtual screening in sustainable chemistry.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 5","pages":"612–621"},"PeriodicalIF":7.7,"publicationDate":"2026-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148138935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Compact Kernel/Neural Network Representation for Accurate, Fast, and Global Reactive Molecular Potential Energy Surfaces 精确、快速和全局反应性分子势能表面的紧凑核/神经网络表示。

IF 7.7

Precision Chemistry Pub Date : 2026-05-25 Epub Date: 2026-01-23 DOI: 10.1021/prechem.5c00074

Silvan Käser, Debasish Koner, Markus Meuwly

引用次数: 0

Controllable Preparation and Performance Investigation of Amino Acid Functionalized Mixed-Mode Chromatographic Stationary Phase 氨基酸功能化混合模式色谱固定相的可控制备及性能研究。

IF 7.7

Precision Chemistry Pub Date : 2026-04-27 Epub Date: 2025-12-31 DOI: 10.1021/prechem.5c00173

Dandan Guo, Min Zhang, Yan Zhu, Yufen Zhao, Shaohua Huang

{"title":"Controllable Preparation and Performance Investigation of Amino Acid Functionalized Mixed-Mode Chromatographic Stationary Phase","authors":"Dandan Guo, Min Zhang, Yan Zhu, Yufen Zhao, Shaohua Huang","doi":"10.1021/prechem.5c00173","DOIUrl":"10.1021/prechem.5c00173","url":null,"abstract":"Amino acids with hydrophilic, hydrophobic and ion-exchangesitesoffer great potential for the design of mixed-mode chromatographicstationary phases. This study developed controllable strategies forpreparing two types of amino acid-functionalized stationary phasesvia peptide grafting and hyperbranched modification using polystyrene-divinylbenzene-glycidylmethacrylate (PS-GMA) as the substrate. l-Alanine (Ala), l-lysine (Lys), and l-tyrosine (Tyr) were immobilizedvia dry-wet cycle peptide formation or 1,4-butanediol diglycidyl ethercross-linking. Structural characterization confirmed successful grafting,and chromatographic evaluations revealed mixed-mode retention behaviorfor aromatic compounds and nucleosides. The Lys based materials exhibitedsuperior performance, attributable to their ability to facilitatediverse intermolecular interactions. The peptide grafting approachmarkedly reduced mass transfer resistance, thereby improving separationefficiency and theoretical plate numbers. Meanwhile, the hyperbranchedmodification method constructed a three-dimensional architecture onthe surface, further enhancing spatial selectivity. Notably, the hyperbranchedLys stationary phase (Lys-4L-HBSP) achieved high accuracy (recoveries:99.96–108.41%) and excellent linearity (R2 > 0.99) in the determination of nitrophenol isomer pollutantsin spiked river water samples. This work highlights the role of aminoacid selection and grafting strategy in tuning chromatographic performance,offering a design platform for complex sample separations.","PeriodicalId":29793,"journal":{"name":"Precision Chemistry","volume":"4 4","pages":"496–506"},"PeriodicalIF":7.7,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147821605","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comprehensive Insight into the Emerging World of Carbon Dots for Applications in Energy and Metal Ion Sensing 全面洞察碳点在能源和金属离子传感应用的新兴世界。

IF 7.7

Precision Chemistry Pub Date : 2026-04-27 Epub Date: 2026-01-27 DOI: 10.1021/prechem.5c00179

Karan Surana, Bhaskar Bhattacharya, Saurabh S. Soni

引用次数: 0