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Annual review of physical chemistry最新文献

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Classical and Nonclassical Nucleation and Growth Mechanisms for Nanoparticle Formation. 纳米颗粒形成的经典和非经典成核和生长机制。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-02-03 DOI: 10.1146/annurev-physchem-082720-100947
Young-Shin Jun, Yaguang Zhu, Ying Wang, Deoukchen Ghim, Xuanhao Wu, Doyoon Kim, Haesung Jung
{"title":"Classical and Nonclassical Nucleation and Growth Mechanisms for Nanoparticle Formation.","authors":"Young-Shin Jun,&nbsp;Yaguang Zhu,&nbsp;Ying Wang,&nbsp;Deoukchen Ghim,&nbsp;Xuanhao Wu,&nbsp;Doyoon Kim,&nbsp;Haesung Jung","doi":"10.1146/annurev-physchem-082720-100947","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082720-100947","url":null,"abstract":"<p><p>All solid materials are created via nucleation. In this evolutionary process, nuclei form in solution or at interfaces, expand by monomeric growth and oriented attachment, and undergo phase transformation. Nucleation determines the location and size of nuclei, whereas growth controls the size, shape, and aggregation of newly formed nanoparticles. These physical properties of nanoparticles can affect their functionalities, reactivities, and porosities, as well as their fate and transport. Recent advances in nanoscale analytical technologies allow in situ real-time observations, enabling us to uncover the molecular nature of nuclei and the critical controlling factors for nucleation and growth. Although a single theory cannot yet fully explain such evolving processes, we have started to better understand how both classical andnonclassical theories can work together, and we have begun to recognize the importance of connecting these theories. This review discusses the recent convergence of knowledge about the nucleation and growth of nanoparticles.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"453-477"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39884450","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: 26
Molecular Polaritonics: Chemical Dynamics Under Strong Light-Matter Coupling. 分子极化电子学:强光-物质耦合下的化学动力学。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2021-12-06 DOI: 10.1146/annurev-physchem-090519-042621
Tao E Li, Bingyu Cui, Joseph E Subotnik, Abraham Nitzan
{"title":"Molecular Polaritonics: Chemical Dynamics Under Strong Light-Matter Coupling.","authors":"Tao E Li,&nbsp;Bingyu Cui,&nbsp;Joseph E Subotnik,&nbsp;Abraham Nitzan","doi":"10.1146/annurev-physchem-090519-042621","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090519-042621","url":null,"abstract":"<p><p>Chemical manifestations of strong light-matter coupling have recently been a subject of intense experimental and theoretical studies. Here we review the present status of this field. Section 1 is an introduction to molecular polaritonics and to collective response aspects of light-matter interactions. Section 2 provides an overview of the key experimental observations of these effects, while Section 3 describes our current theoretical understanding of the effect of strong light-matter coupling on chemical dynamics. A brief outline of applications to energy conversion processes is given in Section 4. Pending technical issues in the construction of theoretical approaches are briefly described in Section 5. Finally, the summary in Section 6 outlines the paths ahead in this exciting endeavor.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"43-71"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39697449","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: 68
Quantitative Surface-Enhanced Spectroscopy. 定量表面增强光谱学。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2021-12-22 DOI: 10.1146/annurev-physchem-082720-033751
Ryan D Norton, Hoa T Phan, Stephanie N Gibbons, Amanda J Haes
{"title":"Quantitative Surface-Enhanced Spectroscopy.","authors":"Ryan D Norton,&nbsp;Hoa T Phan,&nbsp;Stephanie N Gibbons,&nbsp;Amanda J Haes","doi":"10.1146/annurev-physchem-082720-033751","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082720-033751","url":null,"abstract":"<p><p>Surface-enhanced Raman scattering (SERS), a powerful technique for trace molecular detection, depends on chemical and electromagnetic enhancements. While recent advances in instrumentation and substrate design have expanded the utility, reproducibility, and quantitative capabilities of SERS, some challenges persist. In this review, advances in quantitative SERS detection are discussed as they relate to intermolecular interactions, surface selection rules, and target molecule solubility and accessibility. After a brief introduction to Raman scattering and SERS, impacts of surface selection rules and enhancement mechanisms are discussed as they relate to the observation of activation and deactivation of normal Raman modes in SERS. Next, experimental conditions that can be used to tune molecular affinity to and density near SERS substrates are summarized and considered while tuning these parameters is conveyed. Finally, successful examples of quantitative SERS detection are discussed, and future opportunities are outlined.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"141-162"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39747750","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: 12
Capturing Atom-Specific Electronic Structural Dynamics of Transition-Metal Complexes with Ultrafast Soft X-Ray Spectroscopy. 用超快软x射线光谱捕捉过渡金属配合物的原子特异性电子结构动力学。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-01-05 DOI: 10.1146/annurev-physchem-082820-020236
Raphael M Jay, Kristjan Kunnus, Philippe Wernet, Kelly J Gaffney
{"title":"Capturing Atom-Specific Electronic Structural Dynamics of Transition-Metal Complexes with Ultrafast Soft X-Ray Spectroscopy.","authors":"Raphael M Jay,&nbsp;Kristjan Kunnus,&nbsp;Philippe Wernet,&nbsp;Kelly J Gaffney","doi":"10.1146/annurev-physchem-082820-020236","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082820-020236","url":null,"abstract":"<p><p>The atomic specificity of X-ray spectroscopies provides a distinct perspective on molecular electronic structure. For 3<i>d</i> metal coordination and organometallic complexes, the combination of metal- and ligand-specific X-ray spectroscopies directly interrogates metal-ligand covalency-the hybridization of metal and ligand electronic states. Resonant inelastic X-ray scattering (RIXS), the X-ray analog of resonance Raman scattering, provides access to all classes of valence excited states in transition-metal complexes, making it a particularly powerful means of characterizing the valence electronic structure of 3<i>d</i> metal complexes. Recent advances in X-ray free-electron laser sources have enabled RIXS to be extended to the ultrafast time domain. We review RIXS studies of two archetypical photochemical processes: charge-transfer excitation in ferricyanide and ligand photodissociation in iron pentacarbonyl. These studies demonstratefemtosecond-resolution RIXS can directly characterize the time-evolving electronic structure, including the evolution of the metal-ligand covalency.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"187-208"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39663783","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: 4
eScience Infrastructures in Physical Chemistry. 物理化学基础设施。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2021-12-09 DOI: 10.1146/annurev-physchem-082120-041521
Samantha Kanza, Cerys Willoughby, Colin Leonard Bird, Jeremy Graham Frey
{"title":"eScience Infrastructures in Physical Chemistry.","authors":"Samantha Kanza,&nbsp;Cerys Willoughby,&nbsp;Colin Leonard Bird,&nbsp;Jeremy Graham Frey","doi":"10.1146/annurev-physchem-082120-041521","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082120-041521","url":null,"abstract":"<p><p>As the volume of data associated with scientific research has exploded over recent years, the use of digital infrastructures to support this research and the data underpinning it has increased significantly. Physical chemists have been making use of eScience infrastructures since their conception, but in the last five years their usage has increased even more. While these infrastructures have not greatly affected the chemistry itself, they have in some cases had a significant impact on how the research is undertaken. The combination of the human effort of collaboration to create open source software tools and semantic resources, the increased availability of hardware for the laboratories, and the range of data management tools available has made the life of a physical chemist significantly easier. This review considers the different aspects of eScience infrastructures and explores how they have improved the way in which we can conduct physical chemistry research.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"97-116"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39705795","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: 1
Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics. 非绝热动力学的路径积分:多态环状聚合物分子动力学。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-01-26 DOI: 10.1146/annurev-physchem-082620-021809
Nandini Ananth
{"title":"Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics.","authors":"Nandini Ananth","doi":"10.1146/annurev-physchem-082620-021809","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082620-021809","url":null,"abstract":"<p><p>This review focuses on a recent class of path-integral-based methods for the simulation of nonadiabatic dynamics in the condensed phase using only classical molecular dynamics trajectories in an extended phase space. Specifically, a semiclassical mapping protocol is used to derive an exact, continuous, Cartesian variable path-integral representation for the canonical partition function of a system in which multiple electronic states are coupled to nuclear degrees of freedom. Building on this exact statistical foundation, multistate ring polymer molecular dynamics methods are developed for the approximate calculation of real-time thermal correlation functions. The remarkable promise of these multistate ring polymer methods, their successful applications, and their limitations are discussed in detail.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"299-322"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39951124","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: 12
Imaging Dynamic Processes in Multiple Dimensions and Length Scales. 多维和长度尺度的动态过程成像。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-02-04 DOI: 10.1146/annurev-physchem-090519-034100
Seth L Filbrun, Fei Zhao, Kuangcai Chen, Teng-Xiang Huang, Meek Yang, Xiaodong Cheng, Bin Dong, Ning Fang
{"title":"Imaging Dynamic Processes in Multiple Dimensions and Length Scales.","authors":"Seth L Filbrun,&nbsp;Fei Zhao,&nbsp;Kuangcai Chen,&nbsp;Teng-Xiang Huang,&nbsp;Meek Yang,&nbsp;Xiaodong Cheng,&nbsp;Bin Dong,&nbsp;Ning Fang","doi":"10.1146/annurev-physchem-090519-034100","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090519-034100","url":null,"abstract":"<p><p>Optical microscopy has become an invaluable tool for investigating complex samples. Over the years, many advances to optical microscopes have been made that have allowed us to uncover new insights into the samples studied. Dynamic changes in biological and chemical systems are of utmost importance to study. To probe these samples, multidimensional approaches have been developed to acquire a fuller understanding of the system of interest. These dimensions include the spatial information, such as the three-dimensional coordinates and orientation of the optical probes, and additional chemical and physical properties through combining microscopy with various spectroscopic techniques. In this review, we survey the field of multidimensional microscopy and provide an outlook on the field and challenges that may arise.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"377-402"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39591943","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: 2
Neural Network Potentials: A Concise Overview of Methods. 神经网络电位:方法的简明概述。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-01-04 DOI: 10.1146/annurev-physchem-082720-034254
Emir Kocer, Tsz Wai Ko, Jörg Behler
{"title":"Neural Network Potentials: A Concise Overview of Methods.","authors":"Emir Kocer,&nbsp;Tsz Wai Ko,&nbsp;Jörg Behler","doi":"10.1146/annurev-physchem-082720-034254","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082720-034254","url":null,"abstract":"<p><p>In the past two decades, machine learning potentials (MLPs) have reached a level of maturity that now enables applications to large-scale atomistic simulations of a wide range of systems in chemistry, physics, and materials science. Different machine learning algorithms have been used with great success in the construction of these MLPs. In this review, we discuss an important group of MLPs relying on artificial neural networks to establish a mapping from the atomic structure to the potential energy. In spite of this common feature, there are important conceptual differences among MLPs, which concern the dimensionality of the systems, the inclusion of long-range electrostatic interactions, global phenomena like nonlocal charge transfer, and the type of descriptor used to represent the atomic structure, which can be either predefined or learnable. A concise overview is given along with a discussion of the open challenges in the field.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"163-186"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39896928","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: 59
Bimolecular Chemistry in the Ultracold Regime. 超冷状态下的双分子化学。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2021-12-10 DOI: 10.1146/annurev-physchem-090419-043244
Yu Liu, Kang-Kuen Ni
{"title":"Bimolecular Chemistry in the Ultracold Regime.","authors":"Yu Liu,&nbsp;Kang-Kuen Ni","doi":"10.1146/annurev-physchem-090419-043244","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090419-043244","url":null,"abstract":"<p><p>Advances in atomic, molecular, and optical physics techniques allowed the cooling of simple molecules down to the ultracold regime ([Formula: see text]1 mK) and opened opportunities to study chemical reactions with unprecedented levels of control. This review covers recent developments in studying bimolecular chemistry at ultralow temperatures. We begin with a brief overview of methods for producing, manipulating, and detecting ultracold molecules. We then survey experimental works that exploit the controllability of ultracold molecules to probe and modify their long-range interactions. Further combining the use of physical chemistry techniques such as mass spectrometry and ion imaging significantly improved the detection of ultracold reactions and enabled explorations of their dynamics in the short range. We discuss a series of studies on the reaction KRb + KRb → K<sub>2</sub> + Rb<sub>2</sub> initiated below 1 μK, including the direct observation of a long-lived complex, the demonstration of product rotational state control via conserved nuclear spins, and a test of the statistical model using the complete quantum state distribution of the products.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"73-96"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39711317","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: 27
Stochastic Vector Techniques in Ground-State Electronic Structure. 基态电子结构中的随机向量技术。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-01-26 DOI: 10.1146/annurev-physchem-090519-045916
Roi Baer, Daniel Neuhauser, Eran Rabani
{"title":"Stochastic Vector Techniques in Ground-State Electronic Structure.","authors":"Roi Baer,&nbsp;Daniel Neuhauser,&nbsp;Eran Rabani","doi":"10.1146/annurev-physchem-090519-045916","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090519-045916","url":null,"abstract":"<p><p>We review a suite of stochastic vector computational approaches for studying the electronic structure of extended condensed matter systems. These techniques help reduce algorithmic complexity, facilitate efficient parallelization, simplify computational tasks, accelerate calculations, and diminish memory requirements. While their scope is vast, we limit our study to ground-state and finite temperature density functional theory (DFT) and second-order many-body perturbation theory. More advanced topics, such as quasiparticle (charge) and optical (neutral) excitations and higher-order processes, are covered elsewhere. We start by explaining how to use stochastic vectors in computations, characterizing the associated statistical errors. Next, we show how to estimate the electron density in DFT and discuss effective techniques to reduce statistical errors. Finally, we review the use of stochastic vectors for calculating correlation energies within the second-order Møller-Plesset perturbation theory and its finite temperature variational form. Example calculation results are presented and used to demonstrate the efficacy of the methods.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"255-272"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39951125","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: 10
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