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Navigating Misfolded Terrain: ER-Associated Degradation of Membrane Proteins 导航错误折叠的地形:er相关的膜蛋白降解。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-22 Epub Date: 2026-06-30 DOI: 10.1021/acs.chemrev.5c00780
Devanshi Agarwal, Kristina Solorio-Kirpichyan, Eric M. Jordahl, Gayathri Ramakrishnan, Nicola A. Scott and Sonya E. Neal*, 
{"title":"Navigating Misfolded Terrain: ER-Associated Degradation of Membrane Proteins","authors":"Devanshi Agarwal,&nbsp;Kristina Solorio-Kirpichyan,&nbsp;Eric M. Jordahl,&nbsp;Gayathri Ramakrishnan,&nbsp;Nicola A. Scott and Sonya E. Neal*,&nbsp;","doi":"10.1021/acs.chemrev.5c00780","DOIUrl":"10.1021/acs.chemrev.5c00780","url":null,"abstract":"<p >Integral membrane proteins face unique folding challenges in the endoplasmic reticulum (ER) due to their hydrophobic transmembrane domains and complex topologies. Membrane protein misfolding disrupts ER homeostasis, contributing to diseases such as neurodegeneration, metabolic disorders, cystic fibrosis, and cancers. ER-associated degradation (ERAD) is a protein quality control pathway that detects, ubiquitinates, and retrotranslocates terminally misfolded proteins for proteasomal degradation in the cytosol. Recognition of membrane substrates involves multiple determinants, including topological lesions, exposed hydrophobic patches, and sequence-specific degrons. Recent advances in cryo-EM, functional genomics, and biochemical reconstitution studies have revealed new insights into the mechanistic actions of ERAD. This review addresses the current understanding of ERAD machinery dedicated to targeting misfolded membrane proteins, highlights emerging mechanistic models, and discusses how ERAD drives pathology. Understanding these principles will inform strategies for targeted manipulation of ER membrane protein quality control in health and disease.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 14","pages":"7783–7803"},"PeriodicalIF":64.2,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148358451","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
Semiartificial CO2 Fixation Using Metal-Dependent Formate Dehydrogenase 利用金属依赖性甲酸脱氢酶进行半人工CO2固定。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-22 Epub Date: 2026-06-24 DOI: 10.1021/acs.chemrev.6c00095
Yongpeng Liu, Beverly Q. L. Low, William E. Robinson, Rita R. Manuel, Ana Rita Oliveira, Inês A. C. Pereira and Erwin Reisner*, 
{"title":"Semiartificial CO2 Fixation Using Metal-Dependent Formate Dehydrogenase","authors":"Yongpeng Liu,&nbsp;Beverly Q. L. Low,&nbsp;William E. Robinson,&nbsp;Rita R. Manuel,&nbsp;Ana Rita Oliveira,&nbsp;Inês A. C. Pereira and Erwin Reisner*,&nbsp;","doi":"10.1021/acs.chemrev.6c00095","DOIUrl":"10.1021/acs.chemrev.6c00095","url":null,"abstract":"<p >Semiartificial photosynthesis exploits synergies between synthetic light absorbers and biological catalysts, offering a promising strategy for solar chemistry. Unlike conventional synthetic catalysts for carbon dioxide (CO<sub>2</sub>) fixation, biological systems employ enzymes, most notably formate dehydrogenases (Fdhs), to catalyze the interconversion between CO<sub>2</sub>, protons and electrons into formate, a central hub molecule in energy and carbon metabolism. This review focuses on the deployment of metal-dependent Fdhs in semiartificial photosynthesis, with an emphasis on molybdenum- and tungsten-dependent enzymes directly wired to electrodes and synthetic light absorbers. We first examine the structural, mechanistic, and redox properties of relevant Fdhs <i>in vivo</i> and <i>in vitro</i>, highlighting reaction pathways and inherent challenges. Subsequent sections discuss the central role of biotic–abiotic interfaces in constructing functional biohybrid systems, highlighting how advanced interfacial characterization techniques inform enzyme loading, charge carrier dynamics, and reaction intermediates. We then summarize progress and challenges in (photo)electrochemical and photochemical systems leveraging Fdhs unique properties as a model catalyst for CO<sub>2</sub>-to-formate conversion. This review aims to clarify the current state of the semiartificial photosynthesis field employing metal-dependent Fdhs <i>in vitro</i>, and guide future research at the interface of enzymology, photo(electro)chemistry, and materials science.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 14","pages":"8034–8088"},"PeriodicalIF":64.2,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.6c00095","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148304994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Interfaces in All-Solid-State Li Metal Batteries: From Fundamental Research to Practical Applications 全固态锂金属电池的界面:从基础研究到实际应用。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-22 Epub Date: 2026-06-29 DOI: 10.1021/acs.chemrev.5c00679
Tengsheng Chi, Panyu Gao, Kaihua Wen*, Guanjie Li, Guanglin Xia, Xuebin Yu, Hong Liu, Shilin Zhang*, Ce-Wen Nan* and Zaiping Guo*, 
{"title":"Interfaces in All-Solid-State Li Metal Batteries: From Fundamental Research to Practical Applications","authors":"Tengsheng Chi,&nbsp;Panyu Gao,&nbsp;Kaihua Wen*,&nbsp;Guanjie Li,&nbsp;Guanglin Xia,&nbsp;Xuebin Yu,&nbsp;Hong Liu,&nbsp;Shilin Zhang*,&nbsp;Ce-Wen Nan* and Zaiping Guo*,&nbsp;","doi":"10.1021/acs.chemrev.5c00679","DOIUrl":"10.1021/acs.chemrev.5c00679","url":null,"abstract":"<p >All-solid-state Li-metal batteries (ASSLMBs) are promising for next-generation energy storage due to their high energy density and enhanced safety. However, their commercialization remains constrained by complex interfacial phenomena that critically govern the electrochemical performance and durability. In this Review, we present a comprehensive and integrated overview of interfacial science in ASSLMBs, spanning both fundamental studies and practical developments. We begin with a general introduction to typical and state-of-the-art solid-state electrolytes (SEs), followed by a detailed discussion of key interfacial challenges, including the Li anode/SEs interface, the cathode/SEs interface, and internal interfaces within the SEs. Strategies developed to address these issues were critically evaluated and compared. Further, advanced characterization techniques and computational simulations are then examined as essential tools to probe, diagnose, and understand the interfacial evolution. Most importantly, from an interface-centered perspective, we highlight recent progress in safety, electrochemical performance, scalability, and cost effectiveness, helping to bridge the gap between laboratory research and real-world applications. Finally, we provide our forward-looking insights into future research directions aimed at accelerating the commercialization of the ASSLMBs.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 14","pages":"7681–7782"},"PeriodicalIF":64.2,"publicationDate":"2026-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148342499","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
Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms 有机化学作为人工智能创新的催化剂:挑战、方法和新兴范例。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 Epub Date: 2026-06-17 DOI: 10.1021/acs.chemrev.5c01081
Nitesh V. Chawla*, Gisela A. González-Montiel, Kehan Guo, Taicheng Guo, Ting Hua, Xiaobao Huang, Eric Inae, Meng Jiang, Khiem Le, Gang Liu, J. Charlie Maier, Nuno Moniz, Brenda Nogueira, Deng Pan, Bryan V. Piguave, Brett M. Savoie, Andrew B. Schofield, Yili Shen, Alexander Taylor, Xiangliang Zhang, Yihan Zhu and Olaf Wiest, 
{"title":"Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms","authors":"Nitesh V. Chawla*,&nbsp;Gisela A. González-Montiel,&nbsp;Kehan Guo,&nbsp;Taicheng Guo,&nbsp;Ting Hua,&nbsp;Xiaobao Huang,&nbsp;Eric Inae,&nbsp;Meng Jiang,&nbsp;Khiem Le,&nbsp;Gang Liu,&nbsp;J. Charlie Maier,&nbsp;Nuno Moniz,&nbsp;Brenda Nogueira,&nbsp;Deng Pan,&nbsp;Bryan V. Piguave,&nbsp;Brett M. Savoie,&nbsp;Andrew B. Schofield,&nbsp;Yili Shen,&nbsp;Alexander Taylor,&nbsp;Xiangliang Zhang,&nbsp;Yihan Zhu and Olaf Wiest,&nbsp;","doi":"10.1021/acs.chemrev.5c01081","DOIUrl":"10.1021/acs.chemrev.5c01081","url":null,"abstract":"<p >Artificial intelligence and organic chemistry are redefining each other in a fundamentally bidirectional relationship. This Review highlights how the intrinsic challenges of organic chemistry have acted as a catalyst for conceptual and methodological innovation in AI itself. Sparse and heterogeneous reaction data sets spurred the development of self-supervised and few-shot learning paradigms; the combinatorial complexity of multireactant chemistry motivated the transition from graph neural networks to hypergraph architectures; the need to bridge symbolic chemical reasoning with statistical prediction inspired chemical language models grounded in large language model frameworks; and the iterative, decision-intensive nature of synthesis planning catalyzed the rise of autonomous agentic systems. We survey the multimodal landscape of chemical data, tracing the evolution of molecular representations from classical fingerprints to geometric encodings and examining how each representation class shapes downstream model capabilities. We analyze how data scarcity and uneven property distributions have driven advances in transfer learning, self-supervised pretraining, and meta-learning frameworks tailored to molecules and reactions. Reaction prediction, mechanistic inference, and retrosynthesis planning are examined as core areas where chemistry has shaped modern AI techniques. We further explore chemical reasoning through multimodal fusion, generative molecular design, and self-driving laboratories. We conclude by identifying persistent challenges, including data sparsity, selection bias, benchmark-to-lab gaps, and reproducibility.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7587–7635"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.5c01081","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148269480","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Nanoscale CO2 Interfacial Reactions and Their Impacts on Sustainable Carbon Management 纳米级CO2界面反应及其对可持续碳管理的影响
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 Epub Date: 2026-06-12 DOI: 10.1021/acs.chemrev.5c00552
Young-Shin Jun*, Minkyoung Jung, Ying Wang, Yaguang Zhu, Xueyi Liu, Chelsea W. Neil, Zixuan Xie, Gun Yi Park and Claire Throckmorton, 
{"title":"Nanoscale CO2 Interfacial Reactions and Their Impacts on Sustainable Carbon Management","authors":"Young-Shin Jun*,&nbsp;Minkyoung Jung,&nbsp;Ying Wang,&nbsp;Yaguang Zhu,&nbsp;Xueyi Liu,&nbsp;Chelsea W. Neil,&nbsp;Zixuan Xie,&nbsp;Gun Yi Park and Claire Throckmorton,&nbsp;","doi":"10.1021/acs.chemrev.5c00552","DOIUrl":"10.1021/acs.chemrev.5c00552","url":null,"abstract":"<p >The global rise in atmospheric CO<sub>2</sub> concentration and its societal impact urges the development of sustainable carbon management <i>via</i> carbon capture, utilization, and storage (CCUS) strategies. Although CCUS addresses a challenge of global scale, the key processes occur at nanoscale interfaces among CO<sub>2</sub>, water, and solids, where reaction kinetics, thermodynamics, and transport determine CO<sub>2</sub> fate and process performance, influencing the overall efficiency and sustainability of CCUS. Therefore, a better understanding and precise control of nanoscale interfacial chemistry in CCUS processes are vital. This review introduces the fundamental principles of CO<sub>2</sub> interfacial reactions involved in CCUS, followed by a detailed examination of nanoscale interfacial processes in CO<sub>2</sub> capture, utilization, and mineralization. We also explore the properties of various interfaces, the mechanisms governing nanoscale CO<sub>2</sub> interactions, and their impacts on overall CCUS performance, highlighting how a deeper understanding and control of interfacial reactions can contribute to achieving net-zero CO<sub>2</sub> emissions (NZE) targets. To support the characterization of these dynamic and complex interfacial processes, we discuss advanced characterization techniques for studying interfacial phenomena in carbon management systems. Finally, we suggest future research directions and opportunities in advancing carbon management by bridging nanoscale insights to field-scale applications of CCUS.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7341–7406"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148238355","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
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations 电化学电子转移:通过原子模拟的关键概念、理论和参数化。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 Epub Date: 2026-06-25 DOI: 10.1021/acs.chemrev.5c00926
Mengke Zhang, Yanxia Chen*, Marko M. Melander* and Jun Huang*, 
{"title":"Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations","authors":"Mengke Zhang,&nbsp;Yanxia Chen*,&nbsp;Marko M. Melander* and Jun Huang*,&nbsp;","doi":"10.1021/acs.chemrev.5c00926","DOIUrl":"10.1021/acs.chemrev.5c00926","url":null,"abstract":"<p >Electron transfer (ET) at electrochemical interfaces lies at the heart of numerous modern technologies, yet its theoretical description and computational modeling remain dynamic areas of research. This review is aimed at elucidating the key concepts and theories of ET kinetics, focusing on the coupling between classical solvent fluctuations and quantum electronic states of metallic electrodes and redox species. We begin with fundamental rate theories, reaction coordinates, and time scales relevant to electrochemical systems, and then systematically explore the regimes of weak, strong, and intermediate electronic coupling. Special attention is given to solvent dynamics and the structure of the electrical double layer (EDL), both of which critically impact ET kinetics. Atomistic simulations, particularly density functional theory (DFT) and molecular dynamics (MD), are highlighted as useful tools for assessing key assumptions such as linear response and determining key parameters such as solvent reorganization energy, electronic coupling strength, and those describing nuclear dynamics. We conclude by outlining opportunities for advancing the field through multiscale, quantum-classical models that incorporate EDL effects, multiple reaction coordinates, solvent-controlled dynamics, and transitions between adiabatic and nonadiabatic regimes. This review aims to serve as both a conceptual guide and a practical resource for researchers seeking to integrate theory and simulation in the study of electrochemical ET across diverse systems.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7407–7464"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.5c00926","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148325084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Membrane Protein Design: From Reprogramming Functions to AI-Guided De Novo Design Approaches 膜蛋白设计:从重编程功能到人工智能引导的从头设计方法。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 Epub Date: 2026-06-17 DOI: 10.1021/acs.chemrev.5c01105
Robert E. Jefferson*,  and , Patrick Barth*, 
{"title":"Membrane Protein Design: From Reprogramming Functions to AI-Guided De Novo Design Approaches","authors":"Robert E. Jefferson*,&nbsp; and ,&nbsp;Patrick Barth*,&nbsp;","doi":"10.1021/acs.chemrev.5c01105","DOIUrl":"10.1021/acs.chemrev.5c01105","url":null,"abstract":"<p >Computational membrane protein design has rapidly evolved from early physics-based modeling into a mature discipline powered by high-throughput experimental screening and cutting-edge AI technologies. The convergence of these approaches is transforming our capacity to probe natural membrane protein systems and to engineer sophisticated cell-based functions. Membrane proteins, in particular, offer a uniquely fertile landscape for computational engineering, enabling the stabilization of challenging therapeutic targets, the rewiring of cellular behaviors, and the <i>de novo</i> construction of entirely synthetic transmembrane architectures. Recent advances now allow designers to reprogram cellular signaling through distinct downstream pathways in response to custom-defined ligands. Together, these developments are laying the foundation for generalizable biosensing platforms and the creation of <i>de novo</i> transmembrane proteins with precisely tailored functions.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7571–7586"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148269475","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
Function-Oriented and Waste-Derived Single-Atom Catalysts for Water Purification 功能导向和废物衍生的水净化单原子催化剂。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 Epub Date: 2026-06-25 DOI: 10.1021/acs.chemrev.6c00199
Xiao Zhou, Yuen Wu* and Han-Qing Yu*, 
{"title":"Function-Oriented and Waste-Derived Single-Atom Catalysts for Water Purification","authors":"Xiao Zhou,&nbsp;Yuen Wu* and Han-Qing Yu*,&nbsp;","doi":"10.1021/acs.chemrev.6c00199","DOIUrl":"10.1021/acs.chemrev.6c00199","url":null,"abstract":"<p >Single-atom catalysts (SACs) present distinctive opportunities for environmental catalysis, not simply by maximizing atom utilization, but by enabling function-oriented control over heterogeneous interfacial chemistry in complex and fluctuating water matrices. In practical water purification, their catalytic value lies less in intrinsic activity alone than in their capacity to deliver selective reactivity, tolerance to matrix interference, durability, and system compatibility under realistic operating conditions. This review therefore develops a unified framework that links atomic-level SAC design to the key functional demands of water purification, including reactive-species pathway regulation, pollutant-oriented site design, resistance to deactivation and matrix interference, and system sustainability and compatibility. From this perspective, SACs are discussed as a platform for addressing the growing challenges of selective pollutant removal in interferent-rich waters via site-specific control of reactive species, interfacial microenvironments, and oxidant generation. Waste-derived SACs are further considered as a material-level extension of this concept toward environmental homology, circularity, and deployment-relevant design. By surveying waste-derived supports, metal sources, and fully coderived systems, we illustrate how catalyst synthesis can be coupled with waste management to advance closed-loop remediation. Finally, we outline future directions toward intelligent and adaptive environmental catalysis, where data-driven design and automation may accelerate multiobjective optimization across materials, interfaces, and reactors. More broadly, this Review positions SACs as a conceptual and materials platform for selective, robust, and sustainable water-treatment technologies.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7636–7680"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148322851","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 to Semi-artificial Photosynthesis 半人工光合作用概论
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 DOI: 10.1021/acs.chemrev.6c00539
Erwin Reisner*, 
{"title":"Introduction to Semi-artificial Photosynthesis","authors":"Erwin Reisner*,&nbsp;","doi":"10.1021/acs.chemrev.6c00539","DOIUrl":"https://doi.org/10.1021/acs.chemrev.6c00539","url":null,"abstract":"","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7339–7340"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148394655","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
Theoretical Terahertz Spectroscopy of Aqueous Solutions: From Electronic Structure to Molecular Understanding 水溶液的理论太赫兹光谱学:从电子结构到分子理解。
IF 64.2 1区 化学
Chemical Reviews Pub Date : 2026-07-08 Epub Date: 2026-06-26 DOI: 10.1021/acs.chemrev.5c00959
Philipp Schienbein*,  and , Dominik Marx*, 
{"title":"Theoretical Terahertz Spectroscopy of Aqueous Solutions: From Electronic Structure to Molecular Understanding","authors":"Philipp Schienbein*,&nbsp; and ,&nbsp;Dominik Marx*,&nbsp;","doi":"10.1021/acs.chemrev.5c00959","DOIUrl":"10.1021/acs.chemrev.5c00959","url":null,"abstract":"<p >Understanding the aqueous solvation of simple ions, small molecules, and complex biopolymers is fundamental in the physical and life sciences. Terahertz spectroscopy allows one to directly interrogate the underlying collective hydrogen-bond network dynamics by probing the corresponding intermolecular vibrations in the THz frequency regime. Most notably, this provides crucial insights into how the dynamical hydrogen-bonded water network gets perturbed by hosting solute species, for instance in terms of solvation shells or extended hydration layering. Here, we present a comprehensive, critical survey of recent developments in theoretical THz spectroscopy, rigorously anchored in statistical mechanics and electronic structure theory, while keeping our focus on bulk water and aqueous solutions when it comes to applications. At the heart of our review are those methods that assign THz spectral features to specific molecular motion in terms of low-frequency intermolecular dynamics, thereby greatly extending the paradigm established decades ago for interpreting mid-infrared spectra based on high-frequency intramolecular modes. We classify these approaches systematically into two families─mode-based and topological/spatial decomposition schemes─and compare their respective assumptions, strengths, limitations, and computational cost to provide a practical roadmap for choosing the appropriate method for a given problem.</p>","PeriodicalId":32,"journal":{"name":"Chemical Reviews","volume":"126 13","pages":"7465–7570"},"PeriodicalIF":64.2,"publicationDate":"2026-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148336092","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
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