Chemical Reviews最新文献

Diffusion Models for Small-Molecule Design 小分子设计的扩散模型

IF 62.1 1区化学

Chemical Reviews Pub Date : 2026-11-10 DOI: 10.1021/acs.chemrev.6c00161

Jiacai Yi,Yue Li,Dejun Jiang,Youchao Deng,Xinyu Gu,Chengkun Wu,Aiping Lu,Xiang Chen,Min Li,Tingjun Hou,Dongsheng Cao

{"title":"Diffusion Models for Small-Molecule Design","authors":"Jiacai Yi,Yue Li,Dejun Jiang,Youchao Deng,Xinyu Gu,Chengkun Wu,Aiping Lu,Xiang Chen,Min Li,Tingjun Hou,Dongsheng Cao","doi":"10.1021/acs.chemrev.6c00161","DOIUrl":"https://doi.org/10.1021/acs.chemrev.6c00161","url":null,"abstract":"Diffusion models (DMs) have emerged as a class of generative models for controllable small-molecule design in drug discovery capable of progressively transforming noisy or partially specified molecular states into candidate structures under structural, geometric, and property constraints. This Review provides a comprehensive overview of the methodological foundations and representative applications of diffusion-based molecular generation, emphasizing the alignment among molecular representations, generative dynamics, controllable design, and evaluation and validation. Particular attention is given to recent advances in property- and structure-guided generation, target-aware and fragment-based design, multiobjective optimization, and synthesis-aware generation. We also discuss the roles of data sets, computational evaluation, and prospective experiments in assessing the chemical and biological relevance of generated molecules. By organizing these developments within a unified conceptual framework, we provide computational chemists and drug discovery researchers with a structured roadmap that balances the mathematical rigor with chemical intuition. Throughout, we highlight current methodological limitations and unresolved challenges and conclude with future directions toward chemically credible and experimentally grounded molecular design. To facilitate navigation of this rapidly evolving field, we introduce an interactive companion platform (https://diffsmd.scbdd.com) that provides a curated, continuously updated repository of model architectures and visualizations.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"7 1","pages":""},"PeriodicalIF":62.1,"publicationDate":"2026-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Two-Dimensional IR Spectroscopy: Mapping Structure and Dynamics in Complex Molecular Environments 二维红外光谱：复杂分子环境中的结构和动力学

IF 62.1 1区化学

Chemical Reviews Pub Date : 2026-11-06 DOI: 10.1021/acs.chemrev.6c00269

Saptarsi Mondal,Jonggu Jeon,Minhaeng Cho,Carlos Baiz

{"title":"Two-Dimensional IR Spectroscopy: Mapping Structure and Dynamics in Complex Molecular Environments","authors":"Saptarsi Mondal,Jonggu Jeon,Minhaeng Cho,Carlos Baiz","doi":"10.1021/acs.chemrev.6c00269","DOIUrl":"https://doi.org/10.1021/acs.chemrev.6c00269","url":null,"abstract":"Complex, dynamically heterogeneous environments such as lipid membranes, electrocatalytic interfaces, soft polymer matrices, crowded biological media, and phase-separated assemblies are characterized by spatially distinct microenvironments, multiscale structural dynamics, and short-range interactions. Microscopic interactions are poorly captured by bulk descriptors. In this article, we review how ultrafast two-dimensional infrared (2D IR) spectroscopy and related vibrational methods provide direct access to these complex molecular landscapes by resolving inhomogeneous ensembles, picosecond environmental fluctuations, and exchange between local states. When combined with vibrational probes and modern molecular simulation, these spectroscopic observables reveal how local interactions, such as electrostatics, hydrogen bonding (H-bonding), and ion pairing and aggregation generate microscopic heterogeneity and govern multiscale dynamics. We organize discussions around representative classes of complex environments, including hydration and electrostatics in lipid membranes, molecular environments and dynamics in biomolecular condensates, confinement and crowding in self-assembled and interfacial systems, including electrochemical interfaces, polymers/gels and soft matter, electrolytes and ion-specific effects, and aqueous cosolvent mixtures relevant to solvation and cryopreservation. Looking ahead, ongoing advancements in vibrational probe design, multidimensional spectroscopy, and molecular simulation are expected to enable more quantitative and predictive analyses of heterogeneous molecular environments across chemistry, materials science, and biology.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"3 1","pages":""},"PeriodicalIF":62.1,"publicationDate":"2026-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149360422","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Rearrangement Reactions in Polymers 聚合物中的重排反应

IF 62.1 1区化学

Chemical Reviews Pub Date : 2026-10-31 DOI: 10.1021/acs.chemrev.6c00545

Mark J. Jareczek,Bhaskar D. Mondal,Zuhair M. Abouelkheir,Ian A. Tonks,Aleksandr V. Zhukhovitskiy

引用次数: 0

How to Engineer Biological Nanopores for Single-Molecule Capture and Discrimination 如何设计用于单分子捕获和识别的生物纳米孔

IF 62.1 1区化学

Chemical Reviews Pub Date : 2026-10-31 DOI: 10.1021/acs.chemrev.5c00846

Sabine Straathof,Marco van den Noort,Giovanni Maglia

引用次数: 0

Nonaqueous Redox Flow Batteries: Opportunities and Challenges for Sustainable Energy Storage 非水氧化还原液流电池：可持续能源存储的机遇与挑战

IF 64.2 1区化学

Chemical Reviews Pub Date : 2026-10-28 Epub Date: 2026-10-12 DOI: 10.1021/acs.chemrev.6c00427

Tao Wang, Yuheng Xia, Zhengyu Ju, Zhitao Zhao, Miao Chen, Mingjin Cui, Yu Ding, Guihua Yu

{"title":"Nonaqueous Redox Flow Batteries: Opportunities and Challenges for Sustainable Energy Storage","authors":"Tao Wang, Yuheng Xia, Zhengyu Ju, Zhitao Zhao, Miao Chen, Mingjin Cui, Yu Ding, Guihua Yu","doi":"10.1021/acs.chemrev.6c00427","DOIUrl":"10.1021/acs.chemrev.6c00427","url":null,"abstract":"Redoxflow batteries (RFBs) have emerged as promisingelectrochemicalenergy storage technologies for long-duration stationary applications.Although aqueous RFBs represent the most commercially mature class,they are inherently limited by a narrow electrochemical stabilitywindow and high temperature sensitivity. Nonaqueous RFBs (NRFBs) expandthe accessible voltage and temperature ranges, offering a promisingroute toward high-energy-density storage for long-duration and extreme-environmentapplications. However, their practical deployment remains impededby several challenges, including high costs, insufficient power density,limited cycling stability, and safety concerns. This review offersa systematic synthesis of recent advances in key NRFB components,encompassing solvents, supporting electrolytes, membranes, electrodes,and redox-active molecules. We also highlight emerging methodologiesexpected to accelerate development, including machine-learning-enabledscreening, advanced characterization, and life cycle assessment. Finally,this review compares aqueous and nonaqueous systems from commercializationand sustainability perspectives. Collectively, this review aims toadvance design principles and optimization strategies for NRFBs, providingguidance for next-generation low-cost, high-energy-density flow batterytechnologies.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 20","pages":"11312–11363"},"PeriodicalIF":64.2,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151954","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Overcoming the Charge Confinement-Transport Trade-Off in Perovskite Light-Emitting Diodes 克服钙钛矿发光二极管的电荷限制-输运权衡

IF 64.2 1区化学

Chemical Reviews Pub Date : 2026-10-28 Epub Date: 2026-10-09 DOI: 10.1021/acs.chemrev.6c00202

Kyung Yeon Jang, Bo-Hyun Choi, Kyoo-Hyung Lee, Chan-Yul Park, Qingsen Zeng, Tae-Woo Lee

{"title":"Overcoming the Charge Confinement-Transport Trade-Off in Perovskite Light-Emitting Diodes","authors":"Kyung Yeon Jang, Bo-Hyun Choi, Kyoo-Hyung Lee, Chan-Yul Park, Qingsen Zeng, Tae-Woo Lee","doi":"10.1021/acs.chemrev.6c00202","DOIUrl":"10.1021/acs.chemrev.6c00202","url":null,"abstract":"Nanocrystalline metalhalide perovskites are promising light emittersfor light-emitting diodes (PeLEDs) because they suppress the intrinsicproblem of exciton dissociation through charge confinement withinnanocrystalline domains. Although these nanostructures have enabledhigh-emission efficiencies, such confinement strategies typicallyresult in significantly reduced charge transport. This limitationis attributed to numerous grain boundaries, which induce severe chargecarrier scattering and trapping, alongside insulating organic ligandstypically introduced for defect passivation and size reduction. Poorcharge transport increases the required operating voltage and acceleratesdevice degradation pathways under an electrical bias, leading to limitedoperational lifetimes. This Review examines material design strategiesintended to mitigate the competition between charge confinement andtransport across various nanocrystalline perovskites. Specifically,we investigate fundamental crystal nucleation and growth mechanismsand evaluate methods to optimize grain size, aiming to minimize thegrain boundary to increase charge transport while maintaining chargeconfinement. Passivation strategies for defect states are also evaluated,emphasizing the engineering of organic ligands to enhance their electricalconductivity while maximizing the passivation efficacy. In addition,the integration of core/shell architectures is discussed as a promisingstrategy. By controlling the shell composition, these structures promoteefficient charge transport while maintaining high radiative recombinationrates. Together, these material design strategies aim to overcomethe confinement and transport trade-offs in PeLEDs.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 20","pages":"11152–11200"},"PeriodicalIF":64.2,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151324","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Bacterial Surfaces and Barriers: Biogenesis and Pathogen–Host Interactions 细菌表面和屏障：生物发生和病原体-宿主相互作用

IF 64.2 1区化学

Chemical Reviews Pub Date : 2026-10-28 Epub Date: 2026-10-16 DOI: 10.1021/acs.chemrev.5c01068

Jackson Bartholomew-Schoch, Juaneisha K. Finnie, Andreas Gahlmann, Linda Columbus

{"title":"Bacterial Surfaces and Barriers: Biogenesis and Pathogen–Host Interactions","authors":"Jackson Bartholomew-Schoch, Juaneisha K. Finnie, Andreas Gahlmann, Linda Columbus","doi":"10.1021/acs.chemrev.5c01068","DOIUrl":"10.1021/acs.chemrev.5c01068","url":null,"abstract":"The bacterial surface represents the primary interfacebetweenpathogens and hosts, yet its chemical and architectural complexitychallenges conventional classification. This Review examines structuralorganization, molecular composition, and biogenesis of bacterial surfacecomponents across the Gracilicutes and Terrabacteria clades, linking mechanistic detail to pathogenic function. We describelipid diversity, integral membrane protein biogenesis, and lipoproteinprocessing at the inner membrane and how these components supportsurface remodeling, secretion, and virulence. We then examine thepeptidoglycan layer and its role in immune recognition and surfaceprotein display, teichoic acids and their contributions to antimicrobialresistance and immune evasion, and S layers, whose crystalline arraysmediate adhesion and immune modulation. The outer membrane sectioncovers lipopolysaccharide biosynthesis, outer membrane protein biogenesisand folding, lipoprotein trafficking, and contributions to pathogenicity,while the mycobacterial section addresses the mycolyl-arabinogalactan-peptidoglycancomplex and virulence factors. We discuss bacterial capsule diversity,biosynthesis, and use as vaccine antigens, along with adhesive surfacestructures such as fimbriae, pili, and curli fibers and their rolesin colonization and biofilm formation, before covering secretion systemstypes I through XI and their contributions to virulence. This Reviewprovides a framework for understanding how bacterial surface diversityshapes infection and identifies chemical vulnerabilities for therapeutics.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 20","pages":"11082–11151"},"PeriodicalIF":64.2,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Regenerated Cellulose for Sustainable Electronic Devices 用于可持续电子设备的再生纤维素

IF 64.2 1区化学

Chemical Reviews Pub Date : 2026-10-28 Epub Date: 2026-10-16 DOI: 10.1021/acs.chemrev.6c00205

Xiaojuan Wang, Mengmeng Fan, Huanyu Qian, Xiaosen Pan, Lu Chen, Junzhi Jiang, Chaoji Chen, Hongbin Liu, Meng Gao

{"title":"Regenerated Cellulose for Sustainable Electronic Devices","authors":"Xiaojuan Wang, Mengmeng Fan, Huanyu Qian, Xiaosen Pan, Lu Chen, Junzhi Jiang, Chaoji Chen, Hongbin Liu, Meng Gao","doi":"10.1021/acs.chemrev.6c00205","DOIUrl":"10.1021/acs.chemrev.6c00205","url":null,"abstract":"Regeneratedcellulose (RC), derived from natural cellulosethroughdissolution and regeneration processes, has emerged as a sustainable,versatile, and cost-effective material for advanced electronic devices.With unique hierarchical structures, abundant hydroxy groups, andexcellent mechanical and thermal properties, RC allows extensive customizationof its characteristics, offering biocompatibility, flexibility, processability,and environmental friendliness. This review systematically summarizesrecent advances in RC-based electronics, focusing on its multiscalemolecular configuration, dissolution and regeneration mechanisms,and functionalization and engineering strategies. It first providesa detailed molecular-level analysis of RC structures and formationmechanisms. The principles and strategies of cellulose dissolutionand regeneration are then discussed, with emphasis on solvent systemsand structure-regulating mechanisms essential for processing control.Functionalization strategies are categorized into direct modificationand hybridization with functional materials. Notably, the hybridizationapproach involves the development of conductive, semiconductive, andinsulating RC composites, evaluated from the perspectives of materialselection, interfacial design, and processing techniques. Subsequently,engineering approaches to enhance mechanical strength, electricalconductivity, and optical transparency are explored. Applicationsof RC in sensors, actuators, circuits, energy harvesting and storagedevices, and electromagnetic shielding devices are highlighted, demonstratingits potential to drive sustainable innovation in electronics. Finally,future directions are proposed to address remaining challenges, pavingthe way for RC to contribute to eco-friendly, high-performance electronicdevices.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 20","pages":"11201–11259"},"PeriodicalIF":64.2,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149210382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Photochemical Hetero-cycloadditions 光化学Hetero-cycloadditions

IF 64.2 1区化学

Chemical Reviews Pub Date : 2026-10-28 Epub Date: 2026-10-09 DOI: 10.1021/acs.chemrev.6c00681

Cristian Rosso, Vasco Corti, Giulio Goti, Sara Cuadros, Enrico Marcantonio, Luca Dell’Amico

{"title":"Photochemical Hetero-cycloadditions","authors":"Cristian Rosso, Vasco Corti, Giulio Goti, Sara Cuadros, Enrico Marcantonio, Luca Dell’Amico","doi":"10.1021/acs.chemrev.6c00681","DOIUrl":"10.1021/acs.chemrev.6c00681","url":null,"abstract":"Hetero-cycloaddition reactions are powerful, atom-economicalstrategiesfor the rapid construction of heterocyclic frameworks from readilyavailable building blocks. Over the past two decades, advances inphotochemistry, photocatalysis, and modern excitation strategies havedriven remarkable developments in the field. By accessing electronicallyexcited states, light enables cycloaddition pathways inaccessibleunder classical thermal conditions, providing access to reactive radical,ionic, or excited-state intermediates under mild conditions. Technologicaladvances in light sources and photocatalyst design have improved reactionefficiency, site-, regio-, and stereoselectivity, while considerablyexpanding the accessible chemical space. Beyond established hetero-[2+ 2], hetero-(3 + 2), and hetero-[4 + 2] processes, new reaction classes,including π–σ hetero-cycloadditions exploitingstrained small-ring systems, have emerged as powerful approaches tostructurally complex saturated scaffolds of increasing relevance inmedicinal chemistry. In this Review, we critically examine the evolutionof photochemical hetero-cycloadditions from 2000 to 2026, discussingfundamental concepts and terminology, cycloaddition classes, heterocyclictargets, and activation mechanisms. We highlight the conceptual advancesthat have shaped modern photochemical hetero-cycloaddition chemistryand conclude by discussing current limitations and future directionsfor the field.","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 20","pages":"11460–11533"},"PeriodicalIF":64.2,"publicationDate":"2026-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149151955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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

Introduction: Fabrication at All Scales 简介：各种规模的制造

IF 64.2 1区化学

Chemical Reviews Pub Date : 2026-10-28 DOI: 10.1021/acs.chemrev.6c00929

Younan Xia, Qian Chen, John A. Rogers, Unyoug Jeong

引用次数: 0