Annual review of physical chemistry最新文献_第7页

Adsorption at Nanoconfined Solid-Water Interfaces. 纳米固水界面吸附研究

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-083022-030802

Anastasia G Ilgen, Kevin Leung, Louise J Criscenti, Jeffery A Greathouse

{"title":"Adsorption at Nanoconfined Solid-Water Interfaces.","authors":"Anastasia G Ilgen, Kevin Leung, Louise J Criscenti, Jeffery A Greathouse","doi":"10.1146/annurev-physchem-083022-030802","DOIUrl":"https://doi.org/10.1146/annurev-physchem-083022-030802","url":null,"abstract":"Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, and chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and computational models have made tremendous progress in capturing reactions at solid surfaces. The interfacial reactivity of a solid surface, however, can change dramatically and unexpectedly when it is confined to the nanoscale. Nanoconfinement can arise in different geometries such as pores/cages (3D confinement), channels (2D confinement), and slits (1D confinement). Therefore, measurements on unconfined surfaces, and molecular models parameterized based on these measurements, fail to capture chemical behaviors under nanoconfinement. This review evaluates recent experimental and theoretical advances, with a focus on adsorption at solid-water interfaces. We review how nanoconfinement alters the physico-chemical properties of water, and how the structure and dynamics of nanoconfined water dictate energetics, pathways, and products of adsorption in nanopores. Finally, the implications of these findings and future research directions are discussed.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"74 ","pages":"169-191"},"PeriodicalIF":14.7,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9398187","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

Surface-Mediated Formation of Stable Glasses. 稳定玻璃的表面介导形成。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-042018-052708

Peng Luo, Zahra Fakhraai

引用次数: 1

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory. 密度泛函理论中精确约束和适当范数的预测能力。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-062422-013259

Aaron D Kaplan, Mel Levy, John P Perdew

引用次数: 14

Ultrafast X-Ray Probes of Elementary Molecular Events. 基本分子事件的超快x射线探针。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-062322-051532

Daniel Keefer, Stefano M Cavaletto, Jérémy R Rouxel, Marco Garavelli, Haiwang Yong, Shaul Mukamel

{"title":"Ultrafast X-Ray Probes of Elementary Molecular Events.","authors":"Daniel Keefer, Stefano M Cavaletto, Jérémy R Rouxel, Marco Garavelli, Haiwang Yong, Shaul Mukamel","doi":"10.1146/annurev-physchem-062322-051532","DOIUrl":"https://doi.org/10.1146/annurev-physchem-062322-051532","url":null,"abstract":"Elementary events that determine photochemical outcomes and molecular functionalities happen on the femtosecond and subfemtosecond timescales. Among the most ubiquitous events are the nonadiabatic dynamics taking place at conical intersections. These facilitate ultrafast, nonradiative transitions between electronic states in molecules that can outcompete slower relaxation mechanisms such as fluorescence. The rise of ultrafast X-ray sources, which provide intense light pulses with ever-shorter durations and larger observation bandwidths, has fundamentally revolutionized our spectroscopic capabilities to detect conical intersections. Recent theoretical studies have demonstrated an entirely new signature emerging once a molecule traverses a conical intersection, giving detailed insights into the coupled nuclear and electronic motions that underlie, facilitate, and ultimately determine the ultrafast molecular dynamics. Following a summary of current sources and experiments, we survey these techniques and provide a unified overview of their capabilities. We discuss their potential to dramatically increase our understanding of ultrafast photochemistry.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"74 ","pages":"73-97"},"PeriodicalIF":14.7,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9743197","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

3D Super-Resolution Fluorescence Imaging of Microgels. 微凝胶的三维超分辨率荧光成像。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-062422-022601

Oleksii Nevskyi, Dominik Wöll

引用次数: 3

Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing. 由机器学习、图形处理单元和云计算实现的交互量子化学。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-061020-053438

Umberto Raucci, Hayley Weir, Sukolsak Sakshuwong, Stefan Seritan, Colton B Hicks, Fabio Vannucci, Francesco Rea, Todd J Martínez

{"title":"Interactive Quantum Chemistry Enabled by Machine Learning, Graphical Processing Units, and Cloud Computing.","authors":"Umberto Raucci, Hayley Weir, Sukolsak Sakshuwong, Stefan Seritan, Colton B Hicks, Fabio Vannucci, Francesco Rea, Todd J Martínez","doi":"10.1146/annurev-physchem-061020-053438","DOIUrl":"https://doi.org/10.1146/annurev-physchem-061020-053438","url":null,"abstract":"Modern quantum chemistry algorithms are increasingly able to accurately predict molecular properties that are useful for chemists in research and education. Despite this progress, performing such calculations is currently unattainable to the wider chemistry community, as they often require domain expertise, computer programming skills, and powerful computer hardware. In this review, we outline methods to eliminate these barriers using cutting-edge technologies. We discuss the ingredients needed to create accessible platforms that can compute quantum chemistry properties in real time, including graphical processing units-accelerated quantum chemistry in the cloud, artificial intelligence-driven natural molecule input methods, and extended reality visualization. We end by highlighting a series of exciting applications that assemble these components to create uniquely interactive platforms for computing and visualizing spectra, 3D structures, molecular orbitals, and many other chemical properties.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"74 ","pages":"313-336"},"PeriodicalIF":14.7,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9335376","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

Ultrafast Dynamics of Photosynthetic Light Harvesting: Strategies for Acclimation Across Organisms. 光合光收获的超快动态:跨生物驯化策略。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-083122-111318

Olivia C Fiebig, Dvir Harris, Dihao Wang, Madeline P Hoffmann, Gabriela S Schlau-Cohen

{"title":"Ultrafast Dynamics of Photosynthetic Light Harvesting: Strategies for Acclimation Across Organisms.","authors":"Olivia C Fiebig, Dvir Harris, Dihao Wang, Madeline P Hoffmann, Gabriela S Schlau-Cohen","doi":"10.1146/annurev-physchem-083122-111318","DOIUrl":"https://doi.org/10.1146/annurev-physchem-083122-111318","url":null,"abstract":"Photosynthetic light harvesting exhibits near-unity quantum efficiency. The high efficiency is achieved through a series of energy and charge transfer steps within a network of pigment-containing proteins. Remarkably, high efficiency is conserved across many organisms despite differences in the protein structures and organization that allow each organism to respond to its own biological niche and the stressors within. In this review, we highlight recent progress toward understanding how organisms maintain optimal light-harvesting ability by acclimating to their environment. First, we review the building blocks of photosynthetic light harvesting, energy transfer, and time-resolved spectroscopic techniques. Then, we explore how three classes of photosynthetic organisms-purple bacteria, cyanobacteria, and green plants-optimize their light-harvesting apparatuses to their particular environment. Overall, research has shown that photosynthetic energy transfer is robust to changing environmental conditions, with each organism utilizing its own strategies to optimize photon capture in its particular biological niche.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"74 ","pages":"493-520"},"PeriodicalIF":14.7,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9359773","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

Photochemical Upconversion. 光化学上转换。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-092722-104952

Jiale Feng, Jessica Alves, Damon M de Clercq, Timothy W Schmidt

引用次数: 7

Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development. 水系统中的多体效应:相互作用分析技术和力场发展之间的协同作用。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 DOI: 10.1146/annurev-physchem-062422-023532

Joseph P Heindel, Kristina M Herman, Sotiris S Xantheas

{"title":"Many-Body Effects in Aqueous Systems: Synergies Between Interaction Analysis Techniques and Force Field Development.","authors":"Joseph P Heindel, Kristina M Herman, Sotiris S Xantheas","doi":"10.1146/annurev-physchem-062422-023532","DOIUrl":"https://doi.org/10.1146/annurev-physchem-062422-023532","url":null,"abstract":"Interaction analysis techniques, including the many-body expansion (MBE), symmetry-adapted perturbation theory, and energy decomposition analysis, allow for an intuitive understanding of complex molecular interactions. We review these methods by first providing a historical context for the study of many-body interactions and discussing how nonadditivities emerge from Hamiltonians containing strictly pairwise-additive interactions. We then elaborate on the synergy between these interaction analysis techniques and the development of advanced force fields aimed at accurately reproducing the Born-Oppenheimer potential energy surface. In particular, we focus on ab initio-based force fields that aim to explicitly reproduce many-body terms and are fitted to high-level electronic structure results. These force fields generally incorporate many-body effects through (a) parameterization of distributed multipoles, (b) explicit fitting of the MBE, (c) inclusion of many-atom features in a neural network, and (d) coarse-graining of many-body terms into an effective two-body term. We also discuss the emerging use of the MBE to improve the accuracy and speed of ab initio molecular dynamics.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"74 ","pages":"337-360"},"PeriodicalIF":14.7,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9743196","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

Studies of Local DNA Backbone Conformation and Conformational Disorder Using Site-Specific Exciton-Coupled Dimer Probe Spectroscopy. 用位点特异性激子耦合二聚体探针光谱研究局部DNA主链构象和构象紊乱。

IF 14.7 1区化学

Annual review of physical chemistry Pub Date : 2023-04-24 Epub Date: 2023-01-25 DOI: 10.1146/annurev-physchem-090419-041204

Andrew H Marcus, Dylan Heussman, Jack Maurer, Claire S Albrecht, Patrick Herbert, Peter H von Hippel

{"title":"Studies of Local DNA Backbone Conformation and Conformational Disorder Using Site-Specific Exciton-Coupled Dimer Probe Spectroscopy.","authors":"Andrew H Marcus, Dylan Heussman, Jack Maurer, Claire S Albrecht, Patrick Herbert, Peter H von Hippel","doi":"10.1146/annurev-physchem-090419-041204","DOIUrl":"10.1146/annurev-physchem-090419-041204","url":null,"abstract":"The processes of genome expression, regulation, and repair require direct interactions between proteins and DNA at specific sites located at and near single-stranded-double-stranded DNA (ssDNA-dsDNA) junctions. Here, we review the application of recently developed spectroscopic methods and analyses that combine linear absorbance and circular dichroism spectroscopy with nonlinear 2D fluorescence spectroscopy to study the local conformations and conformational disorder of the sugar-phosphate backbones of ssDNA-dsDNA fork constructs that have been internally labeled with exciton-coupled cyanine (iCy3)2 dimer probes. With the application of these methods, the (iCy3)2 dimer can serve as a reliable probe of the mean local conformations and conformational distributions of the sugar-phosphate backbones of dsDNA at various critical positions. The results of our studies suggest a possible structural framework for understanding the roles of DNA breathing in driving the processes of protein-DNA complex assembly and function.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":"74 ","pages":"245-265"},"PeriodicalIF":14.7,"publicationDate":"2023-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10590263/pdf/nihms-1938226.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9352275","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: 3