The Journal of Physical Chemistry Letters最新文献_第3页

A Unified MicroscopicPicture of Cation and AnionMigration in MAPbI3 MAPbI3中阳离子和阴离子迁移的统一显微图像

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-16 DOI: 10.1021/acs.jpclett.6c02367

Viren Tyagi,Geert Brocks,Shuxia Tao

引用次数: 0

Extrapolating Molecular Correlation Energies to the Complete Basis Set Limit with Symbolic Regression 用符号回归将分子相关能外推到完全基集极限

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.6c02741

Jia-Yu Dong, Dong-Yi Xiao, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui

{"title":"Extrapolating Molecular Correlation Energies to the Complete Basis Set Limit with Symbolic Regression","authors":"Jia-Yu Dong, Dong-Yi Xiao, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui","doi":"10.1021/acs.jpclett.6c02741","DOIUrl":"10.1021/acs.jpclett.6c02741","url":null,"abstract":"Basis set extrapolation is an important strategy forreducing basisset incompleteness error (BSIE) in correlation energy calculations.However, extrapolating correlation energies from double-ζ/triple-ζ(DZ/TZ) levels to the complete basis set (CBS) limit remains challenging.To address this challenge, we apply the sure independence screeningand sparsifying operator (SISSO), a symbolic regression method, todiscover formulas for the correction from TZ correlation energiesto the near-CBS limit based on information from DZ and TZ calculations.In short, a subset of QM9 containing 834 small molecules with no morethan 10 atoms was first constructed for subsequent training and test.After that, eight different input feature sets were constructed bycombining the TZ/DZ correlation energy difference (ΔETD) with the basis-function increment (ΔNBasis-TD), the effective atom count (Neff), and the angular-momentum-resolved shellincrements (ΔNs,p,d and ΔNf), followed by a systematic comparison of themodels trained using these feature sets. Among them, the formula obtainedusing ΔETD, ΔNBasis-TD, and Neff asinput features achieved the best balance between internal accuracyand external test set performance. These results demonstrate thatsymbolic regression can generate compact and interpretable formulasfor complete basis set extrapolation of correlation energies, whileinput features with clear physical interpretation improve the accuracyand transferability of basis set extrapolation.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"17 41","pages":"11792–11800"},"PeriodicalIF":4.5,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149091602","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

Inducing Enantioselectivity in Radiative Charge-Transfer Rates through Chiral Quantum Electrodynamic Fluctuations 通过手性量子电动力学波动诱导辐射电荷转移率的对映选择性

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.6c02328

Yu-Chen Wei, Liang-Yan Hsu

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

Unveiling Lithium-AtomInsertion and Clustering inSuperionic Solid-State Electrolytes via Mechanical Deformation 通过机械变形揭示锂原子在超离子固态电解质中的插入和聚类

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-15 DOI: 10.1021/acs.jpclett.6c02235

Yu Shi,Yincan Sun,Jiwei Ma,Menghao Yang

{"title":"Unveiling Lithium-Atom\u0000Insertion and Clustering in\u0000Superionic Solid-State Electrolytes via Mechanical Deformation","authors":"Yu Shi,Yincan Sun,Jiwei Ma,Menghao Yang","doi":"10.1021/acs.jpclett.6c02235","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02235","url":null,"abstract":"Abstract Solid-state electrolytes (SSEs) are pivotal for next-generation energy systems, offering enhanced safety and higher energy density. In particular, a fundamental challenge in garnet-type Li7La3Zr2O12 (LLZO) and lithium superionic conductor Li10GeP2S12 (LGPS) applications is understanding and controlling the mechanical behavior at interfaces and under operational stresses, which can induce microcracking, void formation, and lithium dendrite growth. To address this gap, we employ machine learning interatomic potentials (MLIPs) with near-DFT accuracy and perform large-scale MD simulations to investigate two critical aspects: (1) the mechanical deformation of bulk LLZO under uniaxial compression and tension, revealing atomic-level mechanisms of elastic and plastic deformation, crack initiation, and failure; and (2) the kinetics of prescribed Li-atom insertion at model interfaces, exploring nucleation, clustering, and interface dynamics. Specifically, we identify two distinct lithium diffusion mechanisms: lithium ions in LGPS migrate via stepwise hopping along one-dimensional channels; in contrast, LLZO exhibits cooperative crowding (or “pushing”) within a three-dimensional network, where ion migration involves collective displacements and local structural distortions. These studies provide novel atomistic insights into the mechanical stability of SSEs under stress and the interfacial processes governing Li-atom insertion and clustering, contributing to the understanding and mitigation of key failure mechanisms in solid-state batteries.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"100 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209835","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

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

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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