The Journal of Physical Chemistry Letters最新文献_第8页

A Dual VibrationalProbe Framework for Studying Solvationin Highly Heterogeneous Molecular Environments 研究高度非均相分子环境中溶剂化的双振动探针框架

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-14 DOI: 10.1021/acs.jpclett.6c02383

Samadhan H. Deshmukh,Laura X. Sepulveda-Montaño,Daniel G. Kuroda

引用次数: 0

CMD-Net: A HybridCNN-Mamba Denoising Network forNMR Spectroscopy CMD-Net：核磁共振波谱的hybridcnn -曼巴去噪网络

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-14 DOI: 10.1021/acs.jpclett.6c02887

Yang Ni,Yueyao Li,Haolin Zhan

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Transferable Atom-Pair Graph Neural Network for Few-ShotReconstruction of Rigid Homobilayer Sliding Potential-Energy Surfaces 基于可转移原子对图神经网络的刚性均匀层滑动势能曲面的少点重构

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-14 DOI: 10.1021/acs.jpclett.6c02241

Suyun Wang,Zheng Wu,Bing Yu,Jun Wang,Fengqi Song,Jinlan Wang,Jianguo Wan

{"title":"Transferable Atom-Pair Graph Neural Network for Few-Shot\u0000Reconstruction of Rigid Homobilayer Sliding Potential-Energy Surfaces","authors":"Suyun Wang,Zheng Wu,Bing Yu,Jun Wang,Fengqi Song,Jinlan Wang,Jianguo Wan","doi":"10.1021/acs.jpclett.6c02241","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02241","url":null,"abstract":"Abstract Interlayer potential-energy surfaces (PESs) govern stacking stability, sliding barriers, and tribology in two-dimensional bilayers, but first-principles mapping is expensive. We introduce an atom-pair graph neural network (APGNN) whose nodes are interlayer atom pairs, placing the representation directly on the interface. Pretraining on 89 homobilayers from a 112-material 2DMatPedia benchmark reduces the 20-point mean absolute error on 23 unseen materials from 9.22 to 1.94 meV/Å2 and increases the mean R2 from 0.802 to 0.991. Leave-one-element-out tests further demonstrate transfer to compounds containing an element absent from pretraining, reducing the MAE by 50.5–58.6% relative to that for training from scratch at the same target-data budget. For MoS2, 10 single-point energies per stacking recover the equilibrium spacing, distance-dependent sliding barriers, and two-dimensional PES topology. Dense interlayer PESs thus become accessible at a fraction of the first-principles cost. The method is currently limited to rigid homobilayers; heterobilayers and relaxed moiré structures require further training data.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"39 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209842","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

Precursor Stoichiometry-RegulatedRoom-TemperatureSynthesis and Surface Reconstruction of Highly Emissive CsPbI3 Perovskite Nanoplatelets 前驱体化学计量-室温调节-高发射CsPbI3钙钛矿纳米片的合成和表面重建

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-13 DOI: 10.1021/acs.jpclett.6c02725

Jia Liu,Mingyu Guo,Yanli Liu,Jingwen Zhao,Hao Lin,Yanyi Huang,Yongfeng Liu

{"title":"Precursor Stoichiometry-Regulated\u0000Room-Temperature\u0000Synthesis and Surface Reconstruction of Highly Emissive CsPbI3 Perovskite Nanoplatelets","authors":"Jia Liu,Mingyu Guo,Yanli Liu,Jingwen Zhao,Hao Lin,Yanyi Huang,Yongfeng Liu","doi":"10.1021/acs.jpclett.6c02725","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02725","url":null,"abstract":"Abstract Room-temperature synthesis of uniform CsPbI3 nanoplatelets (NPLs) is hindered by their fast crystallization and instability. Here, we demonstrate a ligand-assisted reprecipitation (LARP) approach under ambient conditions in which the Cs/Pb precursor stoichiometry is used to regulate the room-temperature crystallization and optical properties of CsPbI3 NPLs. Such regulation permits fine-tuning of the optical band gap, delivering uniform NPLs characterized by a stable, narrow-band photoluminescence emission at 660 nm. Subsequent surface reconstruction by sodium lauryl sulfate (SLS) effectively suppresses the nonradiative recombination pathway with an impressive photoluminescence quantum yield of 99.2%. It simultaneously enhances the film uniformity, charge transport efficiency, and ambient stability. Density functional theory calculations reveal that such improvements stem from the strong binding energy by the SLS ligand. The resulting light-emitting diodes exhibit electroluminescence at 660 nm, an external quantum efficiency of 1.43%, and a lifetime of 938 s. This work establishes a versatile room-temperature route for the controlled synthesis and surface engineering of highly emissive perovskite NPLs.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"410 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209264","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

Toward ReliableMaterials Discovery: Lessons fromHalide Double Perovskites 迈向可靠材料发现：卤化物双钙钛矿的经验教训

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-13 DOI: 10.1021/acs.jpclett.6c02750

Zewen Xiao

{"title":"Toward Reliable\u0000Materials Discovery: Lessons from\u0000Halide Double Perovskites","authors":"Zewen Xiao","doi":"10.1021/acs.jpclett.6c02750","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02750","url":null,"abstract":"Abstract Reliable materials discovery requires a systematic approach that addresses three sequential questions: Should it be made? Can it be made? Was it really made? Using halide double perovskites as a central case study, this Perspective examines how insufficiently rigorous attention to address these questions has contributed to a growing concern regarding reliability in the field. First, many candidate compounds are fundamentally unsuitable for their intended applications─for instance, halide double perovskites represent a generally unfavorable design space for photovoltaic absorbers due to their reduced electronic dimensionality. Second, there are methodological challenges in thermodynamic stability assessment, emphasizing the necessity of a complete competition landscape, the uncertainty inherent in stability criteria, and the appropriate use of relative trends to guide experimental synthesis. Third, a pattern of misidentification in the experimental literature is documented, wherein claimed “new” double perovskites have repeatedly proven to be known competing phases upon rigorous reexamination. The lessons extend beyond perovskites, offering practical guidelines for how the broader materials community can approach the discovery of functional compounds with the necessary rigor.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"62 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149209263","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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Intracellular Molecular Dynamics Progressively Change during Carcinogenesis Revealed by Elastic and Quasi-Elastic Neutron Scattering 弹性和准弹性中子散射揭示癌变过程中细胞内分子动力学的渐进式变化

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-12 DOI: 10.1021/acs.jpclett.6c02647

Daisuke Muto,Tatsuhito Matsuo,Tilo Seydel,Akiko Endo,Florian Turbant,Yoshitaka Hippo,Yusuke Suenaga,Judith Peters

{"title":"Intracellular Molecular Dynamics Progressively Change during Carcinogenesis Revealed by Elastic and Quasi-Elastic Neutron Scattering","authors":"Daisuke Muto,Tatsuhito Matsuo,Tilo Seydel,Akiko Endo,Florian Turbant,Yoshitaka Hippo,Yusuke Suenaga,Judith Peters","doi":"10.1021/acs.jpclett.6c02647","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02647","url":null,"abstract":"Cancer has traditionally been studied from molecular and genetic perspectives, and more recently, increasing attention has been directed toward its physical aspects. The intrinsically disordered proteome is altered in cancer cells compared to normal cells. Nevertheless, how the emergence of these proteins is associated with the intracellular physical environment remains unknown. Here, we investigated intracellular dynamics during tumorigenesis using normal, precancerous, and tumor-derived organoids by elastic incoherent neutron scattering (EINS) and quasi-elastic neutron scattering (QENS). EINS analysis revealed a decrease in atomic mean-square displacement from control to precancerous and tumor organoids. In contrast, QENS analysis demonstrated gradual decreases in both the elastic fraction and correlation time, indicating that a larger fraction of intracellular molecules undergoes faster motions during tumorigenesis. These findings suggest that the intracellular physical state is progressively remodeled during cancer development and provide a physical perspective of tumorigenesis.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"8 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152172","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

Quantum Fast Forwarding of Non-Markovian Quantum Dynamics 非马尔可夫量子动力学的量子快进

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-12 DOI: 10.1021/acs.jpclett.6c02455

Avin Seneviratne,Peter L. Walters,Fei Wang

{"title":"Quantum Fast Forwarding of Non-Markovian Quantum Dynamics","authors":"Avin Seneviratne,Peter L. Walters,Fei Wang","doi":"10.1021/acs.jpclett.6c02455","DOIUrl":"https://doi.org/10.1021/acs.jpclett.6c02455","url":null,"abstract":"In this work, we present a quantum algorithm for simulating non-Markovian quantum dynamics based on the Feynman–Vernon influence functional formalism, which provides an exact description of the dynamics of a quantum system linearly coupled to a harmonic bath. In condensed-phase environments, the bath correlation functions typically decay over time, allowing them to be truncated beyond a finite time scale and enabling an iterative propagation scheme. We implement the finite-memory propagator using a fast-forwarding algorithm that achieves constant circuit depth with respect to the number of propagation steps, while the nonunitary matrices are realized on quantum circuits using unitary dilation. We further exploit the structure of the unitary dilation to show that the additional circuit complexity introduced by the dilation scales polynomially with the number of dilation ancilla qubits, while the dominant computational cost arises from the implementation of the underlying 1-dilation. The algorithm is compared with classical benchmark calculations for the spin-boson model and shows close agreement. Together, these developments establish a quantum-circuit framework for fast forwarding non-Markovian dynamics and identify the principal computational bottlenecks that must be overcome to achieve quantum advantage.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"48 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149152176","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

High-Throughput Computational Screening of Quinones for Electrochemical CO2 Capture 电化学CO2捕集用醌类化合物的高通量计算筛选

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-12 DOI: 10.1021/acs.jpclett.6c01786

Valeria Morozova,Oleksandr Voznyy

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Resolving Proton Diffusion Kinetics in Electrolytic Hydrogen Evolution 电解析氢过程中质子扩散动力学的解析

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-12 DOI: 10.1021/acs.jpclett.6c02170

Ziyi Xu,Fengwei Xie,Luli Feng,Ziren Yuan,Zeyu Teng,Zhenli He,Xueqing Li,Yuanhong Lin,Xiaoyi Dou,Hanfang Zhang,Weizhao Lu,Linping Yu,Xiyue Kang,Yao Jiang,Yuehui He

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Toward a Local Manipulation of DNA by Quantum Fields 利用量子场实现DNA的局部操纵

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2026-10-12 DOI: 10.1021/acs.jpclett.6c02166

Tommaso Cenci,Riccardo Alessandro,Enrico Ronca

引用次数: 0