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

Chloride Vapor Annealing for Efficient Deep-Blue Perovskite Light-Emitting Diodes

IF 4.8 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-12 DOI: 10.1021/acs.jpclett.4c0314310.1021/acs.jpclett.4c03143

Shuang Xu, Dingding Tian, Xiaopeng Liang, Ruishan Wang, Wei Zhu, Shi Hu, Kuankuan Xiong, Zirong Fang, Lin Zhu, Nana Wang* and Jianpu Wang*,

{"title":"Chloride Vapor Annealing for Efficient Deep-Blue Perovskite Light-Emitting Diodes","authors":"Shuang Xu, Dingding Tian, Xiaopeng Liang, Ruishan Wang, Wei Zhu, Shi Hu, Kuankuan Xiong, Zirong Fang, Lin Zhu, Nana Wang* and Jianpu Wang*, ","doi":"10.1021/acs.jpclett.4c0314310.1021/acs.jpclett.4c03143","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c03143https://doi.org/10.1021/acs.jpclett.4c03143","url":null,"abstract":"Achieving deep-blue emission is crucial for the practical application of perovskite light-emitting diodes (LEDs) in displays. Increasing the ratio of chlorine to bromine in the perovskite is a facile method to achieve deep-blue emission. However, the low solubility of chloride in the perovskite precursor solution and the low formation energy of defects present challenges that limit device efficiency. Here, we demonstrate a chloride vapor annealing method utilizing ethylammonium chloride (EAC) to enable in situ halide exchange and defect passivation. We find that the chloride ions from EAC can effectively exchange with the bromide ions in the perovskite, resulting in blue-shifted emission. Additionally, the ammonium group in EAC can coordinate with unsaturated lead, reducing trap-assisted nonradiative recombination. Based on this approach, we achieve efficient deep-blue perovskite LEDs with a peak external quantum efficiency of 6.8% and color coordinates of (0.131, 0.044), which fully meet the Rec. 2020 blue standard.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"15 50","pages":"12435–12440 12435–12440"},"PeriodicalIF":4.8,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142850178","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

Utilizing Quantum Cascade Lasers for Ultranarrow Velocity Resolution and Quantum-State Selectivity in Molecular Beam Scattering and Spectroscopy

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-12 DOI: 10.1021/acs.jpclett.4c02927

O. A. Krohn, David W. Chandler

引用次数: 0

Correction to “Differential Effects of Sequence-Local versus Nonlocal Charge Patterns on Phase Separation and Conformational Dimensions of Polyampholytes as Model Intrinsically Disordered Proteins”

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-12 DOI: 10.1021/acs.jpclett.4c03449

Tanmoy Pal, Jonas Wessén, Suman Das, Hue Sun Chan

引用次数: 0

Vibronic Conical Intersection Trajectory Signatures in Wave Packet Coherences

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-12 DOI: 10.1021/acs.jpclett.4c02979

Indranil Ghosh, Qijie Shen, Ping-Jui Eric Wu, Gregory S. Engel

{"title":"Vibronic Conical Intersection Trajectory Signatures in Wave Packet Coherences","authors":"Indranil Ghosh, Qijie Shen, Ping-Jui Eric Wu, Gregory S. Engel","doi":"10.1021/acs.jpclett.4c02979","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c02979","url":null,"abstract":"Conical intersections are ubiquitous in the energy landscape of chemical systems, drive photochemical reactivity, and are extremely challenging to observe spectroscopically. Using two-dimensional electronic spectroscopy, we observe the nonadiabatic dynamics in Wurster’s Blue after excitation to the lowest two vibronic excited states. The excited populations relax ballistically through a conical intersection in 55 fs to the electronic ground state potential energy surface as the molecule undergoes an intramolecular electron transfer. While the kinetics are identical on both vibronic energy surfaces, we observe different patterns of coherent oscillations after traversing the conical intersection indicating distinct nonadiabatic relaxation pathways through the conical energetic funnel. These coherences are not created directly by the excitation pulses but are the result of the dynamical trajectories projecting differently on the conical intersection vibrational space. Our spectroscopic data offers a fresh perspective into the complex conical intersection topology and dynamics that emphasizes the critical involvement of the intersection space in dictating the dynamics.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"6 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142816106","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

Antimicrobial Peptides as Broad-Spectrum Therapeutics: Computational Analysis to Identify Universal Physical-Chemical Features Responsible for Multitarget Activity

IF 4.8 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-11 DOI: 10.1021/acs.jpclett.4c0319710.1021/acs.jpclett.4c03197

Angela Medvedeva, Catherine Vasnetsov, Victor Vasnetsov and Anatoly B. Kolomeisky*,

{"title":"Antimicrobial Peptides as Broad-Spectrum Therapeutics: Computational Analysis to Identify Universal Physical-Chemical Features Responsible for Multitarget Activity","authors":"Angela Medvedeva, Catherine Vasnetsov, Victor Vasnetsov and Anatoly B. Kolomeisky*, ","doi":"10.1021/acs.jpclett.4c0319710.1021/acs.jpclett.4c03197","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c03197https://doi.org/10.1021/acs.jpclett.4c03197","url":null,"abstract":"Antimicrobial peptides (AMPs) hold significant potential as broad-spectrum therapeutics due to their ability to target a variety of different pathogens, including bacteria, fungi, and viruses. However, the rational design of these peptides requires the molecular understanding of properties that enable such broad-spectrum activity. In this study, we present a computational analysis that utilizes machine-learning methods to distinguish peptides with single-target activity from those with activity against multiple pathogens. By optimizing a feature-selection procedure, the most relevant physical-chemical properties, such as dipeptide compositions, solvent accessibility, charge distributions, and optimal hydrophobicity, that differentiate between narrow-spectrum and broad-spectrum peptides are identified. Possible molecular scenarios responsible for the universality of these features are discussed. These findings provide valuable insights into the molecular mechanisms and rational design of multitarget AMPs.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"15 50","pages":"12416–12424 12416–12424"},"PeriodicalIF":4.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842021","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

Antimicrobial Peptides as Broad-Spectrum Therapeutics: Computational Analysis to Identify Universal Physical-Chemical Features Responsible for Multitarget Activity

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-11 DOI: 10.1021/acs.jpclett.4c03197

Angela Medvedeva, Catherine Vasnetsov, Victor Vasnetsov, Anatoly B. Kolomeisky

{"title":"Antimicrobial Peptides as Broad-Spectrum Therapeutics: Computational Analysis to Identify Universal Physical-Chemical Features Responsible for Multitarget Activity","authors":"Angela Medvedeva, Catherine Vasnetsov, Victor Vasnetsov, Anatoly B. Kolomeisky","doi":"10.1021/acs.jpclett.4c03197","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c03197","url":null,"abstract":"Antimicrobial peptides (AMPs) hold significant potential as broad-spectrum therapeutics due to their ability to target a variety of different pathogens, including bacteria, fungi, and viruses. However, the rational design of these peptides requires the molecular understanding of properties that enable such broad-spectrum activity. In this study, we present a computational analysis that utilizes machine-learning methods to distinguish peptides with single-target activity from those with activity against multiple pathogens. By optimizing a feature-selection procedure, the most relevant physical-chemical properties, such as dipeptide compositions, solvent accessibility, charge distributions, and optimal hydrophobicity, that differentiate between narrow-spectrum and broad-spectrum peptides are identified. Possible molecular scenarios responsible for the universality of these features are discussed. These findings provide valuable insights into the molecular mechanisms and rational design of multitarget AMPs.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"239 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809479","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

Kolmogorov–Arnold Network Made Learning Physics Laws Simple

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-10 DOI: 10.1021/acs.jpclett.4c02589

Yue Wu, Tianhao Su, Bingsheng Du, Shunbo Hu, Jie Xiong, Deng Pan

引用次数: 0

Ion Effects on Terahertz Spectra of Microsolvated Clusters

IF 4.8 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-10 DOI: 10.1021/acs.jpclett.4c0290610.1021/acs.jpclett.4c02906

Aman Jindal*, Philipp Schienbein*, Prashant Kumar Gupta and Dominik Marx,

{"title":"Ion Effects on Terahertz Spectra of Microsolvated Clusters","authors":"Aman Jindal*, Philipp Schienbein*, Prashant Kumar Gupta and Dominik Marx, ","doi":"10.1021/acs.jpclett.4c0290610.1021/acs.jpclett.4c02906","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c02906https://doi.org/10.1021/acs.jpclett.4c02906","url":null,"abstract":"Water clusters containing Na+ and Cl– ions play a key role in the atmospheric chemistry of sea salt aerosols. While Na+ is clearly buried deep inside, Cl– appears to be a chameleon since evidence for both surface-localized and interior solvation states are reported. Thus, disclosing the preferred location of Cl– within clusters remains challenging. Here, we investigate whether THz spectroscopy, a powerful tool for directly probing hydrogen bonds in water, provides insights into the location of Cl– ions in water clusters. We performed ab initio molecular dynamics simulations on water clusters containing a single Cl– ion and up to 64 water molecules to compute the THz spectra with reference to Na+ and bulk. The THz spectrum of the 64-water Cl– cluster closely agrees with that of the bulk solution. Surprisingly, this match is not caused by bulk-like solvation of Cl– as suggested by phenomenological line shape analyses. Instead, the similarity stems from Cl– being mostly located at the cluster surface, thus leaving the water–water interactions largely unperturbed.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"15 50","pages":"12387–12392 12387–12392"},"PeriodicalIF":4.8,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142842130","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

Ion Effects on Terahertz Spectra of Microsolvated Clusters 离子对微溶胶团簇太赫兹光谱的影响

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-10 DOI: 10.1021/acs.jpclett.4c02906

Aman Jindal, Philipp Schienbein, Prashant Kumar Gupta, Dominik Marx

{"title":"Ion Effects on Terahertz Spectra of Microsolvated Clusters","authors":"Aman Jindal, Philipp Schienbein, Prashant Kumar Gupta, Dominik Marx","doi":"10.1021/acs.jpclett.4c02906","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c02906","url":null,"abstract":"Water clusters containing Na+ and Cl– ions play a key role in the atmospheric chemistry of sea salt aerosols. While Na+ is clearly buried deep inside, Cl– appears to be a chameleon since evidence for both surface-localized and interior solvation states are reported. Thus, disclosing the preferred location of Cl– within clusters remains challenging. Here, we investigate whether THz spectroscopy, a powerful tool for directly probing hydrogen bonds in water, provides insights into the location of Cl– ions in water clusters. We performed ab initio molecular dynamics simulations on water clusters containing a single Cl– ion and up to 64 water molecules to compute the THz spectra with reference to Na+ and bulk. The THz spectrum of the 64-water Cl– cluster closely agrees with that of the bulk solution. Surprisingly, this match is not caused by bulk-like solvation of Cl– as suggested by phenomenological line shape analyses. Instead, the similarity stems from Cl– being mostly located at the cluster surface, thus leaving the water–water interactions largely unperturbed.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"78 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797848","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

Extracting Orientation and Distance-Dependent Interaction Potentials between Proteins in Solutions Using Small-Angle X-ray/Neutron Scattering 利用小角 X 射线/中子散射提取溶液中蛋白质间的方向和距离相关相互作用位势

IF 6.475 2区化学

The Journal of Physical Chemistry Letters Pub Date : 2024-12-10 DOI: 10.1021/acs.jpclett.4c02629

Yun Liu, Harold W. Hatch, Guangcui Yuan, Vincent K. Shen, Alexander V. Grishaev, Jainik Panchal, Marco Blanco

{"title":"Extracting Orientation and Distance-Dependent Interaction Potentials between Proteins in Solutions Using Small-Angle X-ray/Neutron Scattering","authors":"Yun Liu, Harold W. Hatch, Guangcui Yuan, Vincent K. Shen, Alexander V. Grishaev, Jainik Panchal, Marco Blanco","doi":"10.1021/acs.jpclett.4c02629","DOIUrl":"https://doi.org/10.1021/acs.jpclett.4c02629","url":null,"abstract":"Nonspecific protein–protein interactions (PPIs) are key to understanding the behavior of proteins in solutions. However, experimentally measuring anisotropic PPIs as a function of orientation and distance has been challenging. Here, we propose to measure a new parameter, the generalized second virial coefficient, B22(Q), to address this challenge. B22(Q) can be measured by using small-angle X-ray/neutron scattering (SAXS/SANS) at finite Q values, where Q is the magnitude of the scattering wave vector. We develop the analytical theory here to calculate B22(Q) with any known interprotein potentials including anisotropic interaction potentials. This method overcomes the challenges and limitations of commonly used methods for extracting PPI information, namely, using integral approximations to solve the Ornstein–Zernike equation by fitting SAXS/SANS data. The accuracy of this analytical theory is further evaluated with computer simulations using a model system. Not only can our method greatly extend the capability of SAXS/SANS to investigate PPIs of many proteins, but it is also applicable to a wide variety of colloidal systems where anisotropic interaction potentials are important.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"5 1","pages":""},"PeriodicalIF":6.475,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142797846","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