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Annual review of physical chemistry最新文献

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Molecular Dynamics Simulations of the Interactions of Organic Compounds at Indoor Relevant Surfaces. 室内相关表面有机化合物相互作用的分子动力学模拟。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-03 DOI: 10.1146/annurev-physchem-083122-123017
Michael von Domaros, Douglas J Tobias
{"title":"Molecular Dynamics Simulations of the Interactions of Organic Compounds at Indoor Relevant Surfaces.","authors":"Michael von Domaros, Douglas J Tobias","doi":"10.1146/annurev-physchem-083122-123017","DOIUrl":"https://doi.org/10.1146/annurev-physchem-083122-123017","url":null,"abstract":"<p><p>With markedly different reaction conditions compared to the chemistry of the outside atmosphere, indoor air chemistry poses new challenges to the scientific community that require combined experimental and computational efforts. Here, we review molecular dynamics simulations that have contributed to the mechanistic understanding of the complex dynamics of organic compounds at indoor surfaces and their interplay with experiments and indoor air models. We highlight the rich interactions between volatile organic compounds and silica and titanium dioxide surfaces, serving as proxies for glasses and paints, as well as the dynamics of skin oil lipids and their oxidation products, which sensitively affect the quality of indoor air in crowded environments. As the studies we review here are pioneering in the rapidly emerging field of indoor chemistry, we provide suggestions for increasing the potentially important role that molecular simulations can continue to play.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143121999","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
Merging Vibrational Spectroscopy with Fluorescence Microscopy: Combining the Best of Two Worlds. 振动光谱与荧光显微镜的结合：结合两个世界的精华。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-03 DOI: 10.1146/annurev-physchem-082423-121033
Naixin Qian, Hanqing Xiong, Lu Wei, Lixue Shi, Wei Min
{"title":"Merging Vibrational Spectroscopy with Fluorescence Microscopy: Combining the Best of Two Worlds.","authors":"Naixin Qian, Hanqing Xiong, Lu Wei, Lixue Shi, Wei Min","doi":"10.1146/annurev-physchem-082423-121033","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-121033","url":null,"abstract":"<p><p>Vibrational spectroscopy and fluorescence spectroscopy have historically been two established but separate fields of molecular spectroscopy. While vibrational spectroscopy provides exquisite chemical information, fluorescence spectroscopy often offers orders of magnitude higher detection sensitivity. However, they each lack the advantages of each other. In recent years, a series of novel nonlinear optical spectroscopy studies have been developed that merge both spectroscopies into a single double-resonance process. These techniques combine the chemical specificity of Raman or infrared (IR) spectroscopy with the superb detection sensitivity and spatial resolution of fluorescence microscopy. Many facets have been explored, including Raman transition versus IR transition, time domain versus frequency domain, and spectroscopy versus microscopy. Notably, single-molecule vibrational spectroscopy has been achieved at room temperature without the need for plasmonics. Even super-resolution vibrational imaging beyond the diffraction limit was demonstrated. This review summarizes the growing field of vibrational-encoded fluorescence microscopy, including key technical developments, emerging applications, and future prospects.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143121998","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
Ultrafast Spectroscopy and Dynamics of Photoredox Catalysis. 光氧化催化的超快光谱学和动力学。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-03 DOI: 10.1146/annurev-physchem-082423-013952
John D Sakizadeh, Rachel Weiss, Gregory D Scholes, Bryan Kudisch
{"title":"Ultrafast Spectroscopy and Dynamics of Photoredox Catalysis.","authors":"John D Sakizadeh, Rachel Weiss, Gregory D Scholes, Bryan Kudisch","doi":"10.1146/annurev-physchem-082423-013952","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-013952","url":null,"abstract":"<p><p>Photoredox catalysis has emerged as a powerful platform for chemical synthesis, utilizing chromophore excited states as selective energy stores to surmount chemical activation barriers toward making desirable products. Developments in this field have pushed synthetic chemists to design and discover new photocatalysts with novel and impactful photoreactivity but also with uncharacterized excited states and only an approximate mechanistic understanding. This review highlights specific instances in which ultrafast spectroscopies dissected the photophysical and photochemical dynamics of new classes of photoredox catalysts and their photochemical reactions. After briefly introducing the photophysical processes and ultrafast spectroscopic methods central to this topic, the review describes selected recent examples that evoke distinct classes of photoredox catalysts with demonstrated synthetic utility and ultrafast spectroscopic characterization. This review cements the significant role of ultrafast spectroscopy in modern photocatalyzed organic transformations and institutionalizes the developing intersection of synthetic organic chemistry and physical chemistry.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143122001","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
Electric Fields at Solid-Liquid Interfaces: Insights from Molecular Dynamics Simulation. 固-液界面的电场：分子动力学模拟的启示。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-03 DOI: 10.1146/annurev-physchem-082820-112101
Julia A Nauman, Dylan Suvlu, Adam P Willard
{"title":"Electric Fields at Solid-Liquid Interfaces: Insights from Molecular Dynamics Simulation.","authors":"Julia A Nauman, Dylan Suvlu, Adam P Willard","doi":"10.1146/annurev-physchem-082820-112101","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082820-112101","url":null,"abstract":"<p><p>In this review, we explore the electrostatic environment of the interface between a solid and dilute electrolyte solution, with an emphasis on the electric field profiles that these systems produce. We review the theoretical formalism that connects electrostatic potential profiles, electric field profiles, and charge density fields. This formalism has served as the basis for our understanding of interfacial electric fields and their influences on microscopic chemical and physical processes. Comparing various traditional models of interfacial electrostatics to the results of molecular dynamics (MD) simulation yields mutually inconsistent descriptions of the interfacial electric field profile. We present MD simulation results demonstrating that the average electric field profiles experienced by particles at the interface differ from the properties of traditional models and from the fields derived from the mean charge density of atomistic simulations. Furthermore, these experienced electric field profiles are species-dependent. Based on these results, we assert that a single unifying electrostatic potential profile-the gradient of which defines a single unifying electric field profile-cannot correctly predict the electrostatic forces that act on species at the interface.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143121995","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
Atomistic Insights into Elemental Two-Dimensional Materials and Their Heterostructures.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-01-22 DOI: 10.1146/annurev-physchem-082423-124941
Soumyajit Rajak, Jeremy F Schultz, Linfei Li, Nan Jiang
{"title":"Atomistic Insights into Elemental Two-Dimensional Materials and Their Heterostructures.","authors":"Soumyajit Rajak, Jeremy F Schultz, Linfei Li, Nan Jiang","doi":"10.1146/annurev-physchem-082423-124941","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-124941","url":null,"abstract":"<p><p>Inspired by the success of graphene, two-dimensional (2D) materials have been at the forefront of advanced (opto-)nanoelectronics and energy-related fields owing to their exotic properties like sizable bandgaps, Dirac fermions, quantum spin Hall states, topological edge states, and ballistic charge carrier transport, which hold promise for various electronic device applications. Emerging main group elemental 2D materials, beyond graphene, are of particular interest due to their unique structural characteristics, ease of synthetic exploration, and superior property tunability. In this review, we present recent advances in atomic-scale studies of elemental 2D materials with an emphasis on synthetic strategies and structural properties. We also discuss the challenges and perspectives regarding the integration of elemental 2D materials into various heterostructures.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143021867","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
The Science of Nanostructure Acoustic Vibrations.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-01-22 DOI: 10.1146/annurev-physchem-082423-032529
Cameron Wright, Gregory V Hartland
{"title":"The Science of Nanostructure Acoustic Vibrations.","authors":"Cameron Wright, Gregory V Hartland","doi":"10.1146/annurev-physchem-082423-032529","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-032529","url":null,"abstract":"<p><p>Ultrafast excitation of nanoparticles can excite the acoustic vibrational modes of the structure that correlate with the expansion coordinates. These modes are frequently seen in transient absorption experiments on metal nanoparticle samples and occasionally for semiconductors. The aim of this review is to give an overview of the physical chemistry of nanostructure acoustic vibrations. The issues discussed include the excitation mechanism, how to calculate the mode frequencies using continuum mechanics, and the factors that control vibrational damping. Recent results that demonstrate that the high frequencies inherent to the acoustic modes of nanomaterials trigger a viscoelastic response in surrounding liquids are also discussed, as well as vibrational coupling between nanostructures and mode hybridization within the nanostructures. Mode hybridization provides a way of manipulating the lifetimes of the acoustic modes, which is potentially useful for applications such as mass sensing.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143021877","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
Odyssey in the Wonderland of Chemical Dynamics.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-01-22 DOI: 10.1146/annurev-physchem-082423-035645
Kopin Liu
{"title":"Odyssey in the Wonderland of Chemical Dynamics.","authors":"Kopin Liu","doi":"10.1146/annurev-physchem-082423-035645","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-035645","url":null,"abstract":"<p><p>This is a recollection of my scientific trajectory. When I look back, I consider myself to be very fortunate for being able to do something I love and on topics of my own will. I am not a competitive person and tend to shy away from the limelight. Nonetheless, I survived in my profession and eventually made some modest contributions, which are beyond what I would have expected. We often forget about the human aspect of scientific endeavor. After all, science is done by individuals; humans have emotions and make mistakes. The frustrations of failures, the joys of finding problems and solutions to them, and the passion for fulfilling curiosity are all parts of this endeavor. Throughout the years, many people-mentors, students, postdocs, collaborators, and colleagues-have accompanied me in this exciting and fruitful journey, for which I am deeply grateful and feel very lucky to have them.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143021873","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
Recent Advances in Ozone Photochemistry: A Lambda Doublet Propensity and Spin-Forbidden Channels. 臭氧光化学的最新进展：Lambda双重态倾向和自旋禁止通道。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-01-21 DOI: 10.1146/annurev-physchem-082423-124349
Megan N Aardema, Simon W North
{"title":"Recent Advances in Ozone Photochemistry: A Lambda Doublet Propensity and Spin-Forbidden Channels.","authors":"Megan N Aardema, Simon W North","doi":"10.1146/annurev-physchem-082423-124349","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-124349","url":null,"abstract":"<p><p>Recent studies on ozone photodissociation in the Hartley and Huggins bands have provided new insights into the dissociation dynamics and product state distributions. A Λ-doublet propensity in the photodissociation has been identified through experiment and theory as the origin of the oscillatory O<sub>2</sub>(a1Δ<sub>g</sub>) rotational distributions and provides a promising diagnostic for determining the relative contributions of 3<i>A</i>' and 3<i>A</i>″ states in Huggins band spin-forbidden processes. Recent experiments on spin-forbidden dissociation have provided detailed information about the vibrational and rotational distributions of the O<sub>2</sub> products and the branching ratios between the O<sub>2</sub> electronic states, serving as a motivation for high-level theory.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142998839","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
Reinvented: An Attosecond Chemist. 重新发明:阿秒化学家。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2024-06-01 Epub Date: 2024-06-14 DOI: 10.1146/annurev-physchem-083122-011610
Stephen R Leone
{"title":"Reinvented: An Attosecond Chemist.","authors":"Stephen R Leone","doi":"10.1146/annurev-physchem-083122-011610","DOIUrl":"10.1146/annurev-physchem-083122-011610","url":null,"abstract":"<p><p>Attosecond science requires a substantial rethinking of how to make measurements on very short timescales; how to acquire the necessary equipment, technology, and personnel; and how to build a set of laboratories for such experiments. This entails a rejuvenation of the author in many respects, in the laboratory itself, with regard to students and postdocs, and in generating funding for research. It also brings up questions of what it means to do attosecond science, and the discovery of the power of X-ray spectroscopy itself, which complements the short timescales addressed. The lessons learned, expressed in the meanderings of this autobiographical article, may be of benefit to others who try to reinvent themselves.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"1-19"},"PeriodicalIF":11.7,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138443588","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
Path Integral Simulations of Condensed-Phase Vibrational Spectroscopy. 凝聚态振动光谱的路径积分模拟。
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2024-06-01 DOI: 10.1146/annurev-physchem-090722-124705
Stuart C Althorpe
{"title":"Path Integral Simulations of Condensed-Phase Vibrational Spectroscopy.","authors":"Stuart C Althorpe","doi":"10.1146/annurev-physchem-090722-124705","DOIUrl":"10.1146/annurev-physchem-090722-124705","url":null,"abstract":"<p><p>Recent theoretical and algorithmic developments have improved the accuracy with which path integral dynamics methods can include nuclear quantum effects in simulations of condensed-phase vibrational spectra. Such methods are now understood to be approximations to the delocalized classical Matsubara dynamics of smooth Feynman paths, which dominate the dynamics of systems such as liquid water at room temperature. Focusing mainly on simulations of liquid water and hexagonal ice, we explain how the recently developed quasicentroid molecular dynamics (QCMD), fast-QCMD, and temperature-elevated path integral coarse-graining simulations (Te PIGS) methods generate classical dynamics on potentials of mean force obtained by averaging over quantum thermal fluctuations. These new methods give very close agreement with one another, and the Te PIGS method has recently yielded excellent agreement with experimentally measured vibrational spectra for liquid water, ice, and the liquid-air interface. We also discuss the limitations of such methods.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"75 1","pages":"397-420"},"PeriodicalIF":11.7,"publicationDate":"2024-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141465677","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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