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Annual review of physical chemistry最新文献

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Calculating Multidimensional Optical Spectra from Classical Trajectories. 从经典轨迹计算多维光谱。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-01-21 DOI: 10.1146/annurev-physchem-082620-021302
Roger F Loring
{"title":"Calculating Multidimensional Optical Spectra from Classical Trajectories.","authors":"Roger F Loring","doi":"10.1146/annurev-physchem-082620-021302","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082620-021302","url":null,"abstract":"<p><p>Multidimensional optical spectra are measured from the response of a material system to a sequence of laser pulses and have the capacity to elucidate specific molecular interactions and dynamics whose influences are absent or obscured in a conventional linear absorption spectrum. Interpretation of complex spectra is supported by theoretical modeling of the spectroscopic observable, requiring implementation of quantum dynamics for coupled electrons and nuclei. Performing numerically correct quantum dynamics in this context may pose computational challenges, particularly in the condensed phase. Semiclassical methods based on calculating classical trajectories offer a practical alternative. Here I review the recent application of some semiclassical, trajectory-based methods to nonlinear molecular vibrational and electronic spectra.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"273-297"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39845901","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: 5
Vibrational Spectroscopy of the Water Dimer at Jet-Cooled and Atmospheric Temperatures. 水二聚体在喷射冷却和大气温度下的振动光谱。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2022-01-19 DOI: 10.1146/annurev-physchem-082720-104659
Emil Vogt, Henrik G Kjaergaard
{"title":"Vibrational Spectroscopy of the Water Dimer at Jet-Cooled and Atmospheric Temperatures.","authors":"Emil Vogt,&nbsp;Henrik G Kjaergaard","doi":"10.1146/annurev-physchem-082720-104659","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082720-104659","url":null,"abstract":"<p><p>The vibrational spectroscopy of the water dimer provides an understanding of basic hydrogen bonding in water clusters, and with about one water dimer for every 1,000 water molecules, it plays a critical role in atmospheric science. Here, we review how the experimental and theoretical progress of the past decades has improved our understanding of water dimer vibrational spectroscopy under both cold and warm conditions. We focus on the intramolecular OH-stretching transitions of the donor unit, because these are the ones mostly affected by dimer formation and because their assignment has proven a challenge. We review cold experimental results from early matrix isolation to recent mass-selected jet expansion techniques and, in parallel, the improvements in the theoretical anharmonic models. We discuss and illustrate changes in the vibrational spectra of complexes upon increasing temperature, and the difficulties in recording and calculating these spectra. In the atmosphere, water dimer spectra at ambient temperature are crucial.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"209-231"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39831943","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: 6
Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory. 时变密度泛函理论中的双重和电荷转移激发。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2022-04-20 Epub Date: 2021-12-15 DOI: 10.1146/annurev-physchem-082720-124933
Neepa T Maitra
{"title":"Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory.","authors":"Neepa T Maitra","doi":"10.1146/annurev-physchem-082720-124933","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082720-124933","url":null,"abstract":"<p><p>Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise possible. While increasingly complex and interesting systems have been successfully tackled with relatively simple functional approximations, there has also been increasing awareness that these functionals tend to fail for certain classes of approximations. Here I review the fundamental challenges the approximate functionals have in describing double excitations and charge-transfer excitations, which are two of the most common impediments for the theory to be applied in a black-box way. At the same time, I describe the progress made in recent decades in developing functional approximations that give useful predictions for these excitations.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"117-140"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39840085","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: 18
Laser-Induced Coulomb Explosion Imaging of Aligned Molecules and Molecular Dimers. 激光诱导排列分子和分子二聚体的库仑爆炸成像。
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-090419-053627
Constant A Schouder, Adam S Chatterley, James D Pickering, Henrik Stapelfeldt
{"title":"Laser-Induced Coulomb Explosion Imaging of Aligned Molecules and Molecular Dimers.","authors":"Constant A Schouder,&nbsp;Adam S Chatterley,&nbsp;James D Pickering,&nbsp;Henrik Stapelfeldt","doi":"10.1146/annurev-physchem-090419-053627","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090419-053627","url":null,"abstract":"<p><p>We discuss how Coulomb explosion imaging (CEI), triggered by intense femtosecond laser pulses and combined with laser-induced alignment and covariance analysis of the angular distributions of the recoiling fragment ions, provides new opportunities for imaging the structures of molecules and molecular complexes. First, focusing on gas phase molecules, we show how the periodic torsional motion of halogenated biphenyl molecules can be measured in real time by timed CEI, and how CEI of one-dimensionally aligned difluoroiodobenzene molecules can uniquely identify four structural isomers. Next, focusing on molecular complexes formed inside He nano-droplets, we show that the conformations of noncovalently bound dimers or trimers, aligned in one or three dimensions, can be determined by CEI. Results presented for homodimers of CS<sub>2</sub>, OCS, and bromobenzene pave the way for femtosecond time-resolved structure imaging of molecules undergoing bimolecular interactions and ultimately chemical reactions.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"323-347"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39950708","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
Photophysics of Two-Dimensional Semiconducting Organic-Inorganic Metal-Halide Perovskites. 二维半导体有机-无机金属卤化物钙钛矿的光物理性质。
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-082820-015402
Daniel B Straus, Cherie R Kagan
{"title":"Photophysics of Two-Dimensional Semiconducting Organic-Inorganic Metal-Halide Perovskites.","authors":"Daniel B Straus,&nbsp;Cherie R Kagan","doi":"10.1146/annurev-physchem-082820-015402","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082820-015402","url":null,"abstract":"<p><p>Two-dimensional organic-inorganic hybrid perovskites (2DHPs) consist of alternating anionic metal-halide and cationic organic layers. They have widely tunable structural and optical properties. We review the role of the organic cation in defining the structural and optical properties of 2DHPs through the example of lead iodide 2DHPs. Even though excitons reside in the metal-halide layers, the organic and inorganic frameworks cannot be separated-they must be considered as a single unit to fully understand the photophysics of 2DHPs. We correlate cation-induced distortion and disorder in the inorganic lattice with the resulting optical properties. We also discuss the role of the cation in creating and altering the discrete excitonic structure that appears at cryogenic temperatures in some 2DHPs, including the cation-dependent presence of hot-exciton photoluminescence. We conclude our review with an outlook for 2DHPs, highlighting existing gaps in fundamental knowledge as well as potential future applications.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"403-428"},"PeriodicalIF":14.7,"publicationDate":"2022-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"39591942","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: 13
Multiscale Models for Light-Driven Processes. 光驱动过程的多尺度模型。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2021-04-20 Epub Date: 2021-02-09 DOI: 10.1146/annurev-physchem-090419-104031
Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Giovanni Granucci, Benedetta Mennucci
{"title":"Multiscale Models for Light-Driven Processes.","authors":"Michele Nottoli,&nbsp;Lorenzo Cupellini,&nbsp;Filippo Lipparini,&nbsp;Giovanni Granucci,&nbsp;Benedetta Mennucci","doi":"10.1146/annurev-physchem-090419-104031","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090419-104031","url":null,"abstract":"<p><p>Multiscale models combining quantum mechanical and classical descriptions are a very popular strategy to simulate properties and processes of complex systems. Many alternative formulations have been developed, and they are now available in all of the most widely used quantum chemistry packages. Their application to the study of light-driven processes, however, is more recent, and some methodological and numerical problems have yet to be solved. This is especially the case for the polarizable formulation of these models, the recent advances in which we review here. Specifically, we identify and describe the most important specificities that the polarizable formulation introduces into both the simulation of excited-state dynamics and the modeling of excitation energy and electron transfer processes.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"72 ","pages":"489-513"},"PeriodicalIF":14.7,"publicationDate":"2021-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25348857","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: 16
Optical Force-Induced Chemistry at Solution Surfaces. 溶液表面的光力诱导化学。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2021-04-20 Epub Date: 2021-02-12 DOI: 10.1146/annurev-physchem-090419-044828
Hiroshi Masuhara, Ken-Ichi Yuyama
{"title":"Optical Force-Induced Chemistry at Solution Surfaces.","authors":"Hiroshi Masuhara,&nbsp;Ken-Ichi Yuyama","doi":"10.1146/annurev-physchem-090419-044828","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090419-044828","url":null,"abstract":"<p><p>When an intense 1,064-nm continuous-wave laser is tightly focused at solution surfaces, it exerts an optical force on molecules, polymers, and nanoparticles (NPs). Initially, molecules and NPs are gathered into a single assembly inside the focus, and the laser is scattered and propagated through the assembly. The expanded laser further traps them at the edge of the assembly, producing a single assembly much larger than the focus along the surface. Amino acids and inorganic ionic compounds undergo crystallization and crystal growth, polystyrene NPs form periodic arrays and disklike structures with concentric circles or hexagonal packing, and Au NPs demonstrate assembling and swarming, in which the NPs fluctuate like a group of bees. These phenomena that depend on laser polarization are called optically evolved assembling at solution surfaces, and their dynamics and mechanisms are elucidated in this review. As a promising application in materials science, the optical trapping assembly of lead halide perovskites, supramolecules, and aggregation-induced emission enhancement-active molecules is demonstrated and future directions for fundamental study are discussed.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"72 ","pages":"565-589"},"PeriodicalIF":14.7,"publicationDate":"2021-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25354891","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: 15
Critical Phenomena in Plasma Membrane Organization and Function. 质膜组织与功能中的关键现象。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2021-04-20 Epub Date: 2020-12-01 DOI: 10.1146/annurev-physchem-090419-115951
Thomas R Shaw, Subhadip Ghosh, Sarah L Veatch
{"title":"Critical Phenomena in Plasma Membrane Organization and Function.","authors":"Thomas R Shaw,&nbsp;Subhadip Ghosh,&nbsp;Sarah L Veatch","doi":"10.1146/annurev-physchem-090419-115951","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090419-115951","url":null,"abstract":"<p><p>Lateral organization in the plane of the plasma membrane is an important driver of biological processes. The past dozen years have seen increasing experimental support for the notion that lipid organization plays an important role in modulating this heterogeneity. Various biophysical mechanisms rooted in the concept of liquid-liquid phase separation have been proposed to explain diverse experimental observations of heterogeneity in model and cell membranes with distinct but overlapping applicability. In this review, we focus on the evidence for and the consequences of the hypothesis that the plasma membrane is poised near an equilibrium miscibility critical point. Critical phenomena explain certain features of the heterogeneity observed in cells and model systems but also go beyond heterogeneity to predict other interesting phenomena, including responses to perturbations in membrane composition.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"72 ","pages":"51-72"},"PeriodicalIF":14.7,"publicationDate":"2021-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1146/annurev-physchem-090419-115951","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"25469209","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: 27
My Trajectory in Molecular Reaction Dynamics and Spectroscopy. 我的分子反应动力学和光谱学轨迹。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2021-04-20 Epub Date: 2021-12-04 DOI: 10.1146/annurev-physchem-090519-124238
Robert Benny Gerber
{"title":"My Trajectory in Molecular Reaction Dynamics and Spectroscopy.","authors":"Robert Benny Gerber","doi":"10.1146/annurev-physchem-090519-124238","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090519-124238","url":null,"abstract":"This is the story of a career in theoretical chemistry during a time of dramatic changes in the field due to phenomenal growth in the availability of computational power. It is likewise the story of the highly gifted graduate students and postdoctoral fellows that I was fortunate to mentor throughout my career. It includes reminiscences of the great mentors that I had and of the exciting collaborations with both experimentalists and theorists on which I built much of my research. This is an account of the developments of exciting scientific disciplines in which I was involved: vibrational spectroscopy, molecular reaction mechanisms and dynamics, e.g., in atmospheric chemistry, and the prediction of new, exotic molecules, in particular noble gas molecules. From my very first project to my current work, my career in science has brought me the excitement and fascination of research. What a wonderful pursuit! Expected final online publication date for the Annual Review of Physical Chemistry, Volume 72 is April 20, 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"72 ","pages":"1-34"},"PeriodicalIF":14.7,"publicationDate":"2021-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1146/annurev-physchem-090519-124238","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38674497","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
My Life in Changing Times: New Ideas and New Techniques. 我的生活在变化的时代:新思想和新技术。
IF 14.7 1区 化学
Annual review of physical chemistry Pub Date : 2021-04-20 Epub Date: 2021-01-27 DOI: 10.1146/annurev-physchem-090319-054423
Ruth M Lynden-Bell
{"title":"My Life in Changing Times: New Ideas and New Techniques.","authors":"Ruth M Lynden-Bell","doi":"10.1146/annurev-physchem-090319-054423","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090319-054423","url":null,"abstract":"<p><p>I describe some of the science that I have been involved in during the last 60 years and the changes in equipment that made it possible. Starting with an interest in spectroscopy and measurement of NMR parameters, I moved to work on theoretical aspects of spin systems and infrared and Raman line shapes. This morphed into using the new technique of computer simulation to study such problems. The last half of my working life has concentrated on the application of computer simulation to a number of problems culminating in pioneering investigations of the behavior of ionic liquids.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"72 ","pages":"35-50"},"PeriodicalIF":14.7,"publicationDate":"2021-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"38872098","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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