The Journal of Physical Chemistry Letters最新文献_第4页

DecipheringAggregation-Induced Tunable Circular Dichroismof AuBP@Ag and AuBP@Au Chiral Core–Shell Plasmonic Nanoparticles 聚集体诱导的可调圆二色性AuBP@Ag和AuBP@Au手性核壳等离子体纳米粒子

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 DOI: 10.1021/acs.jpclett.6c02669

Marco Romanelli,Pablo Mariani,Antonio Carone,Anthony Désert,Stephane Parola,Stefano Corni,Ivan Rivalta

引用次数: 0

Dynamics and Energy Relaxation of Formic Acid Dimers Following Inner Valence Ionization 甲酸二聚体内价电离后的动力学和能量弛豫

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 Epub Date: 2026-10-05 DOI: 10.1021/acs.jpclett.6c03064

J. X. Zhong Manis, Y. S. Wang, M.C. Rohan, S. Kumar, M. Shaikh, J. Stindl, G. Kastirke, O. D. McGinnis, M. Kircher, C. Bagdia, N. Iwamoto, R. Enoki, V. Davis, J. B. Williams, R. Dörner, I. Ben-Itzhak, D. S. Slaughter, T. Weber, J. S. Kretchmer, T. M. Orlando

{"title":"Dynamics and Energy Relaxation of Formic Acid Dimers Following Inner Valence Ionization","authors":"J. X. Zhong Manis, Y. S. Wang, M.C. Rohan, S. Kumar, M. Shaikh, J. Stindl, G. Kastirke, O. D. McGinnis, M. Kircher, C. Bagdia, N. Iwamoto, R. Enoki, V. Davis, J. B. Williams, R. Dörner, I. Ben-Itzhak, D. S. Slaughter, T. Weber, J. S. Kretchmer, T. M. Orlando","doi":"10.1021/acs.jpclett.6c03064","DOIUrl":"10.1021/acs.jpclett.6c03064","url":null,"abstract":"We study gas-phasedissociation of the formic acid dimer dicationas a model for DNA base-pair interactions after inner-valence 56 eVextreme ultraviolet (EUV) ionization. Employing reaction microscopy,we measure the 3D momenta of electrons and fragment-ions in coincidenceto reconstruct channel-resolved electron kinetic energies, fragmentkinetic energy release, and angular distributions. This work focuseson the symmetric 2-body (HCOOH+ + HCOOH+) andasymmetric 3-body (HCOOH+ + HCOO+ + H) breakupchannels, reporting their relative yields and dynamics. Electron-energysignatures and angular correlations distinguish direct double ionization(DDI) from sequential ionization (SI) with a ratio of ∼9:5.In SI, low-energy electrons and their near-isotropic angular distributionsindicate a competition between local intramolecular autoionization(AI) and nonlocal intermolecular Coulombic decay (ICD). Real-timesimulations of the electron dynamics support AI/ICD-driven secondaryionization on sub-20 fs time scales. The SI process depends on whetherthe initially ionized orbital has carbonyl- or hydroxyl-oxygen character,with charge and energy transfer occurring between diagonally adjacentoxygen atoms rather than along hydrogen bonds.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"17 41","pages":"11896–11905"},"PeriodicalIF":4.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149090903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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 near Multiple Light-Induced Conical Intersections under Bichromatic Driving: Quantum Wave-Packet Dynamics versus Floquet Surface Hopping 双色驱动下多重光致锥形交叉口的非绝热动力学：量子波包动力学与Floquet表面跳变

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 Epub Date: 2026-10-03 DOI: 10.1021/acs.jpclett.6c02764

Jiayue Han, Feng An, Wenjie Dou

{"title":"Nonadiabatic Dynamics near Multiple Light-Induced Conical Intersections under Bichromatic Driving: Quantum Wave-Packet Dynamics versus Floquet Surface Hopping","authors":"Jiayue Han, Feng An, Wenjie Dou","doi":"10.1021/acs.jpclett.6c02764","DOIUrl":"10.1021/acs.jpclett.6c02764","url":null,"abstract":"Light-inducedconical intersections (LICIs) create externallytunablepathways for nonadiabatic transitions, enabling the active controlof molecular photophysical and photochemical processes. However, boththe dynamics near multiple LICIs under bichromatic driving and theapplicability of our recently developed two-mode Floquet fewest switchessurface hopping (two-mode F-FSSH) method to this regime remain insufficientlyunderstood. Here, we construct a minimal three-channel Floquet Hamiltonianthat supports two LICIs for Na2 interacting with a bichromaticfield. We characterize its static Floquet properties and investigatethe associated nonadiabatic dynamics using numerically exact quantumwave packet dynamics and two-mode F-FSSH. We find that the second-photonenergy controls the relative positions of the LICIs, whereas the second-fieldintensity primarily redistributes and broadens the derivative-couplinglandscape around the second LICI. Consequently, electronic populationtransfer and molecular alignment exhibit distinct and often nonmonotonicresponses to the two control parameters. Two-mode F-FSSH reliablycaptures the principal features of the early time dynamics and providesa semiquantitative description of the post-transient time-averagedobservables. These findings advance our understanding of LICI-mediateddynamics at both physical and methodological levels.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"17 41","pages":"11885–11895"},"PeriodicalIF":4.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149090985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

Charge-State Dynamics under Phonon-Assisted Excitation in Diamond NV Centers: Implications for Optical Cooling 金刚石NV中心声子辅助激发下的电荷态动力学：光学冷却的意义

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 Epub Date: 2026-10-06 DOI: 10.1021/acs.jpclett.6c02497

Haruki Manaka, Yasuhiro Yamada

引用次数: 0

Continuous Single-Droplet Tracking Reveals Scaling Laws of Surface-Confined Mn(II)-Catalyzed SO2 Oxidation 连续单液滴追踪揭示表面受限Mn（II）催化SO2氧化的标度规律

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 Epub Date: 2026-10-01 DOI: 10.1021/acs.jpclett.6c02596

Xiaowu Zhang, Jiuyi Sun, Qishen Huang, Xu Wu, Jiayi Yin, Yu-Xin Liu, Longxue Deng, Shu-Feng Pang, Pai Liu, Xiuhui Zhang, Yun-Hong Zhang, Maofa Ge

{"title":"Continuous Single-Droplet Tracking Reveals Scaling Laws of Surface-Confined Mn(II)-Catalyzed SO2 Oxidation","authors":"Xiaowu Zhang, Jiuyi Sun, Qishen Huang, Xu Wu, Jiayi Yin, Yu-Xin Liu, Longxue Deng, Shu-Feng Pang, Pai Liu, Xiuhui Zhang, Yun-Hong Zhang, Maofa Ge","doi":"10.1021/acs.jpclett.6c02596","DOIUrl":"10.1021/acs.jpclett.6c02596","url":null,"abstract":"Size-dependent kinetics in microdroplets are often usedto inferwhether reactions occur in the bulk liquid or at the air–waterinterface, but ensemble measurements can obscure the underlying scalinglaw. Here, we continuously tracked the radius of one optically levitateddroplet to determine reaction location directly from its growth trajectoryof the same evolving microdroplet. Benchmark SO2 autoxidationexperiments recovered distinct scaling behaviors for bulk reactionat pH 5.0 and interfacial reaction at pH 3.8. Applying the same analysisto Mn(II)-catalyzed SO2 oxidation showed that the catalyticallyeffective Mn inventory is diluted with droplet surface area ratherthan volume, providing direct dynamic evidence for surface-specificMn catalysis during sulfate-driven hygroscopic growth. Broadband light-scatteringaerosol optical tweezers enabled week-long tracking with nanometer-scaleradius precision over a broad size range. The central advance is thereforethe continuous one-droplet scaling analysis, which resolves how reactionkinetics evolve together with droplet growth, compositional evolution,and catalyst dilution.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"17 41","pages":"11932–11939"},"PeriodicalIF":4.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149092249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Quantum Dot One-Dimensional Arrays Using Templates: Recent Progress and Future Perspectives 使用模板的量子多音调维阵列：最新进展和未来展望

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 Epub Date: 2026-10-03 DOI: 10.1021/acs.jpclett.6c02118

Mitsuaki Yamauchi, Sadahiro Masuo

引用次数: 0

Strongly Polarized Emission and Sub-Band-Gap Excitation of Ultrasharp Defect Emitters in MAPbI3 Single Crystals MAPbI3单晶中超尖锐缺陷发射体的强极化发射和亚带隙激发

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 Epub Date: 2026-10-02 DOI: 10.1021/acs.jpclett.6c02575

Thi Huyen Trang Nguyen, Gaëlle Trippé-Allard, Emmanuelle Deleporte, Damien Garrot

{"title":"Strongly Polarized Emission and Sub-Band-Gap Excitation of Ultrasharp Defect Emitters in MAPbI3 Single Crystals","authors":"Thi Huyen Trang Nguyen, Gaëlle Trippé-Allard, Emmanuelle Deleporte, Damien Garrot","doi":"10.1021/acs.jpclett.6c02575","DOIUrl":"10.1021/acs.jpclett.6c02575","url":null,"abstract":"Photoluminescence excitation (PLE) and polarization spectroscopyare used to investigate the origin of the ultrasharp defect-centerluminescence of MAPbI3 (MA = CH3NH3) single crystals at low temperature. We find that the excitationof the defect states through the free-exciton (FE) resonance is inefficient.Instead, the defect luminescence is strongly enhanced under sub-band-gapexcitation, approximately 20 meV below the band gap. This channelenhances the sharp lines and the broad photoluminescence backgroundnonselectively and is attributed to a bound-to-free (BF) transition.Polarization spectroscopy across multiple crystals reveals a degreeof linear polarization as high as 40% for the ultrasharp defect lines,while a maximum of 16% is reached for the near-band-edge (NBE) emission.Distinct polarization axes are observed for the two emissions. Thisanisotropy suggests a preferential orientation of the defect dipoles,governed by the local symmetry of the emitting centers rather thanby the crystal symmetry. The excitation and polarization results areconsistent with a donor–acceptor pair (DAP) origin of the ultrasharpemission and open the way to a deeper understanding of the electronicproperties of defects in halide perovskites (HPs).","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"17 41","pages":"11769–11777"},"PeriodicalIF":4.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149090986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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A Special Issue Highlighting Future Leaders in Physical Chemistry 一个特别的问题，突出未来的领导者在物理化学

IF 4.5 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 DOI: 10.1021/acs.jpclett.6c03175

Gregory D. Scholes, Joseph P. Messinger, Kate Luckey

引用次数: 0

Predictive Descriptionof Condensed-Phase HyperfineCoupling Constants Relies on Dielectric Screening of Long-Range Exchange 基于远距离交换介质筛选的凝聚相超细耦合常数预测描述

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 DOI: 10.1021/acs.jpclett.6c02938

Slater T. Bakenhaster,Barry D. Dunietz

{"title":"Predictive Description\u0000of Condensed-Phase Hyperfine\u0000Coupling Constants Relies on Dielectric Screening of Long-Range Exchange","authors":"Slater T. Bakenhaster,Barry D. Dunietz","doi":"10.1021/acs.jpclett.6c02938","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02938","url":null,"abstract":"Abstract Hyperfine coupling constants (HFCCs) provide a direct probe of the interaction between electron and nuclear spins and are important descriptors in the design of molecular spin qubits for quantum information science. Accurate prediction of HFCCs in condensed-phase environments requires describing the influence of environmental polarization on the underlying spin density. Here, we demonstrate that dielectric screening of the exchange interaction in the long-range limit of range-separated hybrid (RSH) functionals, as introduced in SRSH, substantially improves calculated 1H and 13C HFCCs. Systematic analysis of arene radical anions examines the effects of dielectric screening, basis-set choice, and the weight of short-range exact exchange, demonstrating the improved accuracy achieved by using SRSH–PCM for calculating HFCCs. The applicability of SRSH–PCM is further demonstrated for semiquinone derivatives, where the screened treatment captures changes in the HFCCs across different dielectric environments. These results establish dielectric screening of long-range exchange as key for accurately predicting condensed-phase hyperfine interactions and their response to changes in the molecular environment, providing a basis for reliably extending such calculations to more complex EPR-active systems.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"24 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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

From PhysicalPrinciples to ML-Ready Representations:A Unified Framework for Scanning Tunneling Microscopy 从物理原理到机器学习就绪表示：扫描隧道显微镜的统一框架

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 DOI: 10.1021/acs.jpclett.6c02445

Xueqian Pang,Mohan Xu,Xin Yu,Richard Gubo,Qianxi Song,Yukun Wang,Yong-Wang Li,Pengju Ren,Xiao-Dong Wen

{"title":"From Physical\u0000Principles to ML-Ready Representations:\u0000A Unified Framework for Scanning Tunneling Microscopy","authors":"Xueqian Pang,Mohan Xu,Xin Yu,Richard Gubo,Qianxi Song,Yukun Wang,Yong-Wang Li,Pengju Ren,Xiao-Dong Wen","doi":"10.1021/acs.jpclett.6c02445","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02445","url":null,"abstract":"Abstract Scanning tunneling microscopy (STM) enables atomic-resolution imaging, but quantitative interpretation remains difficult because tunneling current depends nonlinearly on both surface geometry and electronic structure. We propose a physics-informed representation based on bond valence and tip-height deviation from the covalent surface, which captures the local chemical environment while incorporating permutational invariance and the nearsightedness principle. This representation maps the STM-structure relationship onto a low-dimensional manifold and demonstrates strong transferability across iron carbide stoichiometries and surface orientations. Combined with a compact XGBoost model, it predicts STM images accurately while reducing computation from hours to seconds. Integrated with surface structure filters, the method forms a high-throughput pipeline for candidate screening, image prediction, and experimental validation through an online virtual STM laboratory. The framework can be further expanded in the future to atomic force microscopy and other scanning probe techniques, which establishes a physically grounded framework for efficient, data-driven surface structure determination.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"14 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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