Annual review of physical chemistry最新文献

On-Surface Chemical Dynamics Elucidated by Supersonic Beam Scattering, Scanning Tunneling Microscopy Imaging, and In Situ Infrared Spectroscopy. 利用超音速光束散射、扫描隧道显微镜成像和原位红外光谱研究表面化学动力学。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2025-12-17 DOI: 10.1146/annurev-physchem-071125-011930

Joshua Wagner, Steven J Sibener

{"title":"On-Surface Chemical Dynamics Elucidated by Supersonic Beam Scattering, Scanning Tunneling Microscopy Imaging, and In Situ Infrared Spectroscopy.","authors":"Joshua Wagner, Steven J Sibener","doi":"10.1146/annurev-physchem-071125-011930","DOIUrl":"10.1146/annurev-physchem-071125-011930","url":null,"abstract":"Complex spatiotemporal correlations direct heterogeneous reactions spanning from the atomic- to meso-length scales with illustrations ranging from single-molecule adsorption to the oxidation of graphitic materials. Capturing the on-surface dynamics that underpin such processes benefits from spatially resolved and real-time in situ characterization of surface morphologies and adsorbed species, especially when paired with molecular scattering systems that provide tight control of incident molecular energy and approach geometry. Direct visualization shows that site-specific reactivity, correlated surface fluctuations, and structurally dependent reaction rates are interrelated to the on-surface fate of scattered species. Recent advances in neutral helium atom scattering are also presented as pathways for elucidating surface electron-phonon coupling dynamics. Overall, experiments presented herein represent a new direction for the interrogation of on-surface dynamics in which incident kinematics and energetics are tunable control parameters that influence time-evolving surface dynamics-and provide an incisive complement to traditional scattering experiments that monitor volatile products and scattered species.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"105-28"},"PeriodicalIF":11.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145772866","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

New Materials for Photoelectrochemical Energy Conversion. 光电化学能量转换新材料。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2025-12-23 DOI: 10.1146/annurev-physchem-082324-020516

Joel W Ager

引用次数: 0

Interactions at Aqueous Mineral Interfaces: Insights from Nonlinear Optical Spectroscopy and Atomic Force Microscopy. 在水矿物界面的相互作用：从非线性光学光谱和原子力显微镜的见解。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-29 DOI: 10.1146/annurev-physchem-082624-124821

Tobias Dickbreder, Ellen H G Backus

引用次数: 0

RNA Dynamics and Interactions Revealed Through Atomistic Simulations. 通过原子模拟揭示RNA动力学和相互作用。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-24 DOI: 10.1146/annurev-physchem-082624-013453

Olivier Languin-Cattoën, Giovanni Bussi

引用次数: 0

Structure and Dynamics of Microhydrated Complexes Revealed with Rotational Spectroscopy. 微水合物的旋转光谱结构和动力学研究。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-24 DOI: 10.1146/annurev-physchem-082324-102016

Donatella Loru, Wenhao Sun, Eva Gougoula, Fan Xie, Melanie Schnell

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Quantitative Chiral Analysis by Molecular Rotational Spectroscopy Using Noncovalent Derivatization. 非共价衍生分子旋转光谱定量手性分析。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-27 DOI: 10.1146/annurev-physchem-082423-013523

Luca Evangelisti, Brooks H Pate

引用次数: 0

Bridges from Wavefunction Theory to Density Functional Theory. 从波函数理论到密度泛函理论的桥梁。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2026-01-30 DOI: 10.1146/annurev-physchem-082224-022839

Vaibhav Khanna, Soumi Tribedi, Bikash Kanungo, Vikram Gavini, Paul M Zimmerman

{"title":"Bridges from Wavefunction Theory to Density Functional Theory.","authors":"Vaibhav Khanna, Soumi Tribedi, Bikash Kanungo, Vikram Gavini, Paul M Zimmerman","doi":"10.1146/annurev-physchem-082224-022839","DOIUrl":"10.1146/annurev-physchem-082224-022839","url":null,"abstract":"Density functional theory (DFT) is widely used to describe electronic structure in chemistry, physics, and materials science. Its accuracy is constrained by the exchange-correlation (XC) functional, which remains an approximation in all practical implementations. In contrast, wavefunction theory (WFT) offers a systematically improvable description of electron correlation, albeit at a higher computational cost. The complementary strengths of DFT and WFT have motivated efforts to connect the two. Historically, such connections have centered on total energies and electron densities, but recent advances have expanded these bridges to include XC potentials and energy densities. This review highlights strategies for translating quantities from WFT to DFT, with a focus on extracting XC potentials and energy densities from wavefunctions. Challenges in using finite basis sets, and potential solutions to this problem, are highlighted. These approaches offer insights into the structure of the exact XC functional and practical tools for developing next-generation approximations with improved accuracy and generalizability.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"295-319"},"PeriodicalIF":11.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146091749","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

Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State. 超越基态电子结构的量子计算：基态以外的量子化学进展综述。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2026-02-27 DOI: 10.1146/annurev-physchem-082624-084635

Alan Bidart, Prateek Vaish, Tilas Kabengele, Yaoqi Pang, Yuan Liu, Brenda M Rubenstein

{"title":"Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State.","authors":"Alan Bidart, Prateek Vaish, Tilas Kabengele, Yaoqi Pang, Yuan Liu, Brenda M Rubenstein","doi":"10.1146/annurev-physchem-082624-084635","DOIUrl":"10.1146/annurev-physchem-082624-084635","url":null,"abstract":"Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on resolving the energies of the electronic ground states of small molecules, the field of quantum chemistry is far broader than ground-state chemistry; equally important to practicing chemists are chemical reaction dynamics and reaction mechanism prediction. Here, we review progress toward and the potential of quantum computation for understanding quantum chemistry beyond the ground state, including for reaction mechanisms, reaction dynamics, and finite-temperature quantum chemistry. We discuss algorithmic and other considerations these applications share, as well as differences that make them unique. We also highlight the potential speedups these applications may realize and challenges they may face. We hope that this discussion stimulates further research into how quantum computation may better inform experimental chemistry in the future.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"417-441"},"PeriodicalIF":11.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147316035","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

Dynamics of Surface Processes: Impact of Adiabatic and Nonadiabatic Energy Dissipation. 表面过程动力学：绝热和非绝热能量耗散的影响。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2025-12-05 DOI: 10.1146/annurev-physchem-082624-022628

Gang Meng, Yaolong Zhang, Bin Jiang, Hua Guo

{"title":"Dynamics of Surface Processes: Impact of Adiabatic and Nonadiabatic Energy Dissipation.","authors":"Gang Meng, Yaolong Zhang, Bin Jiang, Hua Guo","doi":"10.1146/annurev-physchem-082624-022628","DOIUrl":"10.1146/annurev-physchem-082624-022628","url":null,"abstract":"Dynamics of molecular interactions with solid surfaces, such as scattering, adsorption/desorption, diffusion, and reaction, are affected by energy dissipation at surfaces. Recent progress in experimental studies of surface dynamics has stimulated intense interest in theoretical investigation of microscopic mechanisms and pathways of energy transfer. This review summarizes recent developments in modeling such processes, emphasizing new understandings of electronically adiabatic and nonadiabatic energy dissipation mechanisms and dynamics in representative systems, using various theoretical methods. In particular, machine learning has been leveraged to represent high-dimensional adiabatic potential energy surfaces, electronic friction tensors, and effective multielectron diabatic Hamiltonians. When integrated with mixed quantum-classical dynamics methods, such as molecular dynamics with electronic friction and independent electron surface hopping, these first-principles-based simulations provided unprecedented insights into the roles played by adiabatic and nonadiabatic energy dissipation channels in surface dynamics and in-depth interpretation of experimental observations.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"61-84"},"PeriodicalIF":11.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145686754","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

Tabletop Core-to-Valence Transient Absorption Spectroscopy of Ultrafast Gas-Phase Chemical Dynamics. 超快气相化学动力学的桌面核价瞬态吸收光谱。

IF 11.7 1区化学

Annual review of physical chemistry Pub Date : 2026-04-01 Epub Date: 2025-12-17 DOI: 10.1146/annurev-physchem-082324-103752

Daniel R Carlson, Savini Bandaranayake, Krupa Ramasesha

{"title":"Tabletop Core-to-Valence Transient Absorption Spectroscopy of Ultrafast Gas-Phase Chemical Dynamics.","authors":"Daniel R Carlson, Savini Bandaranayake, Krupa Ramasesha","doi":"10.1146/annurev-physchem-082324-103752","DOIUrl":"10.1146/annurev-physchem-082324-103752","url":null,"abstract":"Ultrafast core-to-valence transient absorption spectroscopy has emerged as a powerful technique for monitoring nonequilibrium chemical dynamics with element and site specificity. Owing to advancements in the robust, tabletop generation of ultrafast extreme ultraviolet (XUV) and soft X-ray (SXR) pulses, this technique has been applied to great effect in investigating electronic excited-state dynamics in various gas-phase molecules. This review begins with an overview of the experimental advances that have enabled laboratory-scale XUV and SXR production with particular emphasis on high-harmonic generation, central to modern implementations of tabletop core-to-valence transient absorption spectroscopy. We then highlight a collection of landmark studies that demonstrate the unprecedented insights this technique yields into the site-specific excited-state dynamics governing photoinduced processes such as bond dissociation, conformational change, and electronic relaxation in gas-phase molecules. We conclude with an outlook on future frontiers, including control of excited-state dynamics, other nonlinear X-ray spectroscopies, and next-generation light sources.","PeriodicalId":7967,"journal":{"name":"Annual review of physical chemistry","volume":" ","pages":"129-152"},"PeriodicalIF":11.7,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145772945","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