发布求助
文献互助 智能选刊 最新文献

Annual review of physical chemistry最新文献

筛选
英文 中文
Vibrational Sum Frequency Generation Spectroscopy Study of Nanoscale to Mesoscale Polarity and Orientation of Crystalline Biopolymers in Natural Materials.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-19 DOI: 10.1146/annurev-physchem-082423-125535
Jongcheol Lee, Jihyeong Ryu, Juseok Choi, Inseok Chae, Seong H Kim
{"title":"Vibrational Sum Frequency Generation Spectroscopy Study of Nanoscale to Mesoscale Polarity and Orientation of Crystalline Biopolymers in Natural Materials.","authors":"Jongcheol Lee, Jihyeong Ryu, Juseok Choi, Inseok Chae, Seong H Kim","doi":"10.1146/annurev-physchem-082423-125535","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-125535","url":null,"abstract":"<p><p>As a nonlinear optical process, sum frequency generation (SFG) requires noncentrosymmetry across multiple length scales, ranging from individual molecular functional groups to their arrangements in space. This principle makes SFG not only intrinsically sensitive to molecular species at surfaces but also useful for studying 3D structures of crystalline biopolymers in natural materials. Examples of such biopolymers are cellulose, starch, and chitin in the polysaccharide family and collagen, silk, and keratin in the fibrous protein family. These biopolymers are noncentrosymmetric at multiple length scales, with chirality at the molecular scale, unit cell structure at the nanoscale, and crystallite orientation and polarity at the mesoscale; thus, they are SFG active. In this review, we describe how SFG can be used to determine nano- to mesoscale polarity and orientational orders of crystalline biopolymers interspersed in natural materials containing the same or similar biopolymers in amorphous states, which cannot be obtained with other characterization methods.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456804","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
Ushering in Ab Initio Quantum Chemistry.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-19 DOI: 10.1146/annurev-physchem-090319-053154
Klaus Ruedenberg
{"title":"Ushering in Ab Initio Quantum Chemistry.","authors":"Klaus Ruedenberg","doi":"10.1146/annurev-physchem-090319-053154","DOIUrl":"https://doi.org/10.1146/annurev-physchem-090319-053154","url":null,"abstract":"<p><p>The present autobiography recounts the author's education in the liberal arts, physics, and chemistry, and his participation in various developing stages of ab initio quantum chemistry from its beginning around 1950 to the present. His personal history is briefly noted.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456730","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 Events in Electrocyclic Ring-Opening Reactions.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-19 DOI: 10.1146/annurev-physchem-082423-023323
Yusong Liu, Rui Xu, David M Sanchez, Todd J Martínez, Thomas J A Wolf
{"title":"Ultrafast Events in Electrocyclic Ring-Opening Reactions.","authors":"Yusong Liu, Rui Xu, David M Sanchez, Todd J Martínez, Thomas J A Wolf","doi":"10.1146/annurev-physchem-082423-023323","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-023323","url":null,"abstract":"<p><p>Electrocyclic reactions are characterized by the concerted formation and cleavage of multiple σ and π bonds in a molecular system and have been extensively studied since they were introduced by Robert Burns Woodward and Roald Hoffmann in 1965. Recent advances and the integration of time-resolved experiments and nonadiabatic quantum molecular dynamics simulations have transformed the traditional understanding of electrocyclic reactions beyond the Woodward-Hoffmann rules. In this review, we focus on recent studies of 1,3-cyclohexadiene and two of its derivatives, α-phellandrene and α-terpinene, to shed light on the underlying mechanisms of electrocyclic photochemical reactions. We highlight recent progress in ultrafast electron diffraction techniques and the simulation approach of ab initio multiple spawning. Together, these approaches can elucidate molecular structure dynamics from femtosecond to picosecond timescales as well as nuclear and electronic responses at conical intersections.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456688","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
Nonadiabatic Dynamics with the Mapping Approach to Surface Hopping (MASH).
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-19 DOI: 10.1146/annurev-physchem-082423-120631
Jeremy O Richardson, Joseph E Lawrence, Jonathan R Mannouch
{"title":"Nonadiabatic Dynamics with the Mapping Approach to Surface Hopping (MASH).","authors":"Jeremy O Richardson, Joseph E Lawrence, Jonathan R Mannouch","doi":"10.1146/annurev-physchem-082423-120631","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-120631","url":null,"abstract":"<p><p>The mapping approach to surface hopping (MASH) combines the rigor of quasiclassical mapping approaches with the pragmatism of surface hopping to obtain a practical trajectory-based method for simulating nonadiabatic dynamics in molecular systems. In this review, we outline the derivation of MASH, prove a number of important properties that ensure its reliability, and illustrate its accuracy for computing nonadiabatic rate constants as well as ultrafast photochemical dynamics.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456684","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
Variational Path Sampling of Rare Dynamical Events.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-19 DOI: 10.1146/annurev-physchem-083122-115001
Aditya N Singh, Avishek Das, David T Limmer
{"title":"Variational Path Sampling of Rare Dynamical Events.","authors":"Aditya N Singh, Avishek Das, David T Limmer","doi":"10.1146/annurev-physchem-083122-115001","DOIUrl":"https://doi.org/10.1146/annurev-physchem-083122-115001","url":null,"abstract":"<p><p>This article reviews the concepts and methods of variational path sampling. These methods allow computational studies of rare events in systems driven arbitrarily far from equilibrium. Based upon a statistical mechanics of trajectory space and leveraging the theory of large deviations, they provide a perspective from which dynamical phenomena can be studied with the same types of ensemble reweighting ideas that have been used for static equilibrium properties. Applications to chemical, material, and biophysical systems are highlighted.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456798","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
Organization and Dynamics of Chromosomes.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-19 DOI: 10.1146/annurev-physchem-082423-024123
D Thirumalai, Guang Shi, Sucheol Shin, Changbong Hyeon
{"title":"Organization and Dynamics of Chromosomes.","authors":"D Thirumalai, Guang Shi, Sucheol Shin, Changbong Hyeon","doi":"10.1146/annurev-physchem-082423-024123","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-024123","url":null,"abstract":"<p><p>How long thread-like eukaryotic chromosomes fit tidily in the small volume of the nucleus without significant entanglement is just beginning to be understood, thanks to major advances in experimental techniques. Several polymer models, which reproduce contact maps that measure the probabilities that two loci are in spatial contact, have predicted the 3D structures of interphase chromosomes. Data-driven approaches, using contact maps as input, predict that mitotic helical chromosomes are characterized by a switch in handedness, referred to as perversion. By using experimentally derived effective interactions between chromatin loci in simulations, structures of conventional and inverted nuclei have been accurately predicted. Polymer theory and simulations show that the dynamics of individual loci in chromatin exhibit subdiffusive behavior but the diffusion exponents are broadly distributed, which accords well with experiments. Although coarse-grained models are successful, many challenging problems remain, which require the creation of new experimental and computational tools to understand genome biology.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456686","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
Generating Superrotors and Dynamics of Molecules in Extremely High Rotational States.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-14 DOI: 10.1146/annurev-physchem-082423-012311
Amy S Mullin
{"title":"Generating Superrotors and Dynamics of Molecules in Extremely High Rotational States.","authors":"Amy S Mullin","doi":"10.1146/annurev-physchem-082423-012311","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-012311","url":null,"abstract":"<p><p>The optical centrifuge was demonstrated in 2000 as a tool for preparing ensembles of molecules in extreme rotational states. Highly rotationally excited molecules, so-called superrotors, are observed as products of photodissociation and molecular collisions, in high-temperature environments in the atmospheres of Earth and exoplanets, and in the interstellar medium. Traditional optical excitation is limited to small changes in rotation, limiting experiments to relatively low rotational states. In this review, I discuss the use of a tunable optical centrifuge to prepare molecules in selected ranges of excited rotational states and investigations of their collisional relaxation using state-resolved polarization-sensitive transient IR probing. I examine the decay dynamics of population, alignment, and translational energy release, focusing on experimental results, and compare them with simulations that overestimate observed relaxation rates. A clear picture of near-resonant and nonresonant energy transfer pathways emerges and establishes the means to distinguish superrotor and bath collision products.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143424600","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
Memory and Friction: From the Nanoscale to the Macroscale.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-14 DOI: 10.1146/annurev-physchem-082423-031037
Benjamin A Dalton, Anton Klimek, Henrik Kiefer, Florian N Brünig, Hélène Colinet, Lucas Tepper, Amir Abbasi, Roland R Netz
{"title":"Memory and Friction: From the Nanoscale to the Macroscale.","authors":"Benjamin A Dalton, Anton Klimek, Henrik Kiefer, Florian N Brünig, Hélène Colinet, Lucas Tepper, Amir Abbasi, Roland R Netz","doi":"10.1146/annurev-physchem-082423-031037","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-031037","url":null,"abstract":"<p><p>Friction is a phenomenon that manifests across all spatial and temporal scales, from the molecular to the macroscopic scale. It describes the dissipation of energy from the motion of particles or abstract reaction coordinates and arises in the transition from a detailed molecular-level description to a simplified, coarse-grained model. It has long been understood that time-dependent (non-Markovian) friction effects are critical for describing the dynamics of many systems, but that they are notoriously difficult to evaluate for complex physical, chemical, and biological systems. In recent years, the development of advanced numerical friction extraction techniques and methods to simulate the generalized Langevin equation has enabled exploration of the role of time-dependent friction across all scales. We discuss recent applications of these friction extraction techniques and the growing understanding of the role of friction in complex equilibrium and nonequilibrium dynamic many-body systems.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143424605","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
Femtosecond Extreme Ultraviolet Absorption Spectroscopy of Transition Metal Complexes.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-14 DOI: 10.1146/annurev-physchem-082720-031657
Josh Vura-Weis
{"title":"Femtosecond Extreme Ultraviolet Absorption Spectroscopy of Transition Metal Complexes.","authors":"Josh Vura-Weis","doi":"10.1146/annurev-physchem-082720-031657","DOIUrl":"10.1146/annurev-physchem-082720-031657","url":null,"abstract":"<p><p>In this review, we survey the use of extreme ultraviolet absorption spectroscopy to measure electronic and vibrational dynamics in transition metal complexes. Photons in this 30-100 eV energy range probe 3<i>p</i> → 3<i>d</i> transitions for 3<i>d</i> metals and 4<i>f</i>, 5<i>p</i> → 5<i>d</i> transitions in 5<i>d</i> metals, and the resulting spectra are sensitive to the spin state, oxidation state, and ligand field of the metal. Furthermore, the energy of the core level depends on the metal, providing elemental specificity. Use of tabletop high-harmonic sources allows these spectra to be measured with femtosecond to attosecond time resolution in a standard laser laboratory, revealing short-lived states in chromophores and photocatalysts that were unresolved using other techniques.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143424583","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
Flow of Energy and Information in Molecular Machines.
IF 11.7 1区 化学
Annual review of physical chemistry Pub Date : 2025-02-14 DOI: 10.1146/annurev-physchem-082423-030023
Matthew P Leighton, David A Sivak
{"title":"Flow of Energy and Information in Molecular Machines.","authors":"Matthew P Leighton, David A Sivak","doi":"10.1146/annurev-physchem-082423-030023","DOIUrl":"https://doi.org/10.1146/annurev-physchem-082423-030023","url":null,"abstract":"<p><p>Molecular machines transduce free energy between different forms throughout all living organisms. Unlike their macroscopic counterparts, molecular machines are characterized by stochastic fluctuations, overdamped dynamics, and soft components, and operate far from thermodynamic equilibrium. In addition, information is a relevant free energy resource for molecular machines, leading to new modes of operation for nanoscale engines. Toward the objective of engineering synthetic nanomachines, an important goal is to understand how molecular machines transduce free energy to perform their functions in biological systems. In this review, we discuss the nonequilibrium thermodynamics of free energy transduction within molecular machines, with a focus on quantifying energy and information flows between their components. We review results from theory, modeling, and inference from experiments that shed light on the internal thermodynamics of molecular machines, and ultimately explore what we can learn from considering these interactions.</p>","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":""},"PeriodicalIF":11.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143424517","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
下一页 尾页
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整，为了账户安全，请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们：info@booksci.cn Book学术提供免费学术资源搜索服务，方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号：481959085
Book学术官方微信