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IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24
Ngoc Lan Le Nguyen, Jiří Žák, Pavel Jungwirth and Martin Lepšík*, 
{"title":"","authors":"Ngoc Lan Le Nguyen, Jiří Žák, Pavel Jungwirth and Martin Lepšík*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01786","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685284","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Theoretical Design of Heavy-Atom Embedded ICz-Based Multi-resonance TADF Emitters with High Efficiency and Narrow Emission Width. 高效窄发射宽重原子嵌入icz多共振TADF发射体的理论设计。
IF 6.475 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24 DOI: 10.1021/acs.jpclett.5c01218
Yaxin Wang,Zhigang Shuai
{"title":"Theoretical Design of Heavy-Atom Embedded ICz-Based Multi-resonance TADF Emitters with High Efficiency and Narrow Emission Width.","authors":"Yaxin Wang,Zhigang Shuai","doi":"10.1021/acs.jpclett.5c01218","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01218","url":null,"abstract":"Indolo[3,2,1-jk] carbazole (ICz)-based multiple resonance (MR) organic emitters bearing small full width at half-maximum (fwhm) values are of interest in organic light-emitting diodes. The challenge is to boost the intrinsic delayed fluorescence by enhancing the reverse intersystem crossing (RISC) process to avoid efficiency roll-off. Here, we propose the utilization of the nonmetallic heavy-atom effects to promote the RISC process while keeping the advantage of structural rigidity for narrowband emission. The emission spectrum and quantum efficiency were investigated by using quantum chemistry calculations coupled with our thermal vibration correlation function (TVCF) formalism. For heavy-atom embedded dICz-MR emitters, the synergistic effect of spin-vibronic coupling and spin-orbit coupling promotes the potential RISC channels (T1 → T2/T3 → S1), the effective kRISC, up to 106 s-1. Besides, heavy-atom embedded para-linked ICz-MR emitters have little effect on emission width due to the considerable structural rigidity and low-frequency dominated vibronic coupling.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"18 1","pages":"7752-7762"},"PeriodicalIF":6.475,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144693568","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 Tango" and Inverse Isotope Effect in Furan-Water Complex Unraveled by Microwave Spectroscopy and Instanton Theory. 用微波光谱和瞬子理论揭示呋喃-水配合物中的“量子探戈”和逆同位素效应。
IF 6.475 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24 DOI: 10.1021/acs.jpclett.5c01725
Ziye Qi,Xinlei Chen,Weixing Li,Jingling Hong,Wenbin Fan,Ziyan Ye,Luca Evangelisti,Guanjun Wang,Xiaoqing Zeng,Wei Fang,Dong H Zhang,Mingfei Zhou
{"title":"\"Quantum Tango\" and Inverse Isotope Effect in Furan-Water Complex Unraveled by Microwave Spectroscopy and Instanton Theory.","authors":"Ziye Qi,Xinlei Chen,Weixing Li,Jingling Hong,Wenbin Fan,Ziyan Ye,Luca Evangelisti,Guanjun Wang,Xiaoqing Zeng,Wei Fang,Dong H Zhang,Mingfei Zhou","doi":"10.1021/acs.jpclett.5c01725","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01725","url":null,"abstract":"Quantum tunneling, a phenomenon central to various physical and chemical processes, is intricately tied to the mass of the tunneling particle. Here, microwave spectroscopy reveals coupled tunneling and inverse H/D isotope effect in a hydrogen-bonded furan-water double-well system. Despite the greater mass of the furan moiety compared to water, deuteration of furan significantly decreases the tunneling splittings, suggesting substantial tunneling involvement. More remarkably, the tunneling splitting doubled upon deuteration of the hydrogen-bonded hydrogen, contrary to typical mass effects on tunneling. Ab initio instanton theory calculations reproduced the tunneling splitting and the anomalous isotope effects, revealing a coupled rotation of both H2O and furan in opposite directions during tunneling, demonstrating that \"it takes two to tango\". The inverse H/D isotope effect arises from the variation of the hydrogen bond bending vibrational mode orthogonal to the tunneling pathway, which stems from changes in the hydrogen bond strength during tunneling.","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"18 1","pages":"7773-7779"},"PeriodicalIF":6.475,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144693574","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
NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling. 胰岛素类似物的核磁共振衍生盐桥：通过电荷缩放解决分子动力学中的人工过结合。
IF 4.6 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24 Epub Date: 2025-07-15 DOI: 10.1021/acs.jpclett.5c01786
Ngoc Lan Le Nguyen, Jiří Žák, Pavel Jungwirth, Martin Lepšík
{"title":"NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling.","authors":"Ngoc Lan Le Nguyen, Jiří Žák, Pavel Jungwirth, Martin Lepšík","doi":"10.1021/acs.jpclett.5c01786","DOIUrl":"10.1021/acs.jpclett.5c01786","url":null,"abstract":"<p><p>Salt bridges are ionic interactions that are of great importance in protein recognition. However, their structural description using X-ray crystallography or NMR may be inconclusive. Classical molecular dynamics (MD) used for the interpretation neglects electronic polarization, which results in artifactual overbinding. Here, we resolve the problem via charge scaling, which accounts for electronic polarization in a mean-field way. We study three salt bridges in insulin analogue. New NMR ensembles are generated via NOE-restrained MD using ff19SB and CHARMM36m force fields and the scaled-charge prosECCo75. Tens of μs of unrestrained MD show in a statistically converged manner that ff19SB induces a non-native salt bridge. This behavior is quantified via umbrella sampling of salt bridge dissociation, which indicates a rather high strength of up to 4 and 5 kcal mol<sup>-1</sup> for CHARMM36m and ff19SB, respectively. In contrast, prosECCo75 gives a biologically reasonable dissociation barrier of 1 kcal mol<sup>-1</sup>. Our results indicate that a physically justified description of charge-charge interactions within a nonpolarizable MD framework reliably describes aqueous biomolecular systems.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":" ","pages":"7436-7442"},"PeriodicalIF":4.6,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12302216/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144641264","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Long-Range Plasmon-Assisted Dipole-Dipole Interactions with Microcavities. 远距离等离子体辅助偶极-偶极相互作用与微腔。
IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24 Epub Date: 2025-07-14 DOI: 10.1021/acs.jpclett.5c01531
Lei Guo, Bowen Kang, Min Zhang, Huatian Hu, Xin Xie, Ke Yang, Huan Chen, Volker Deckert, Zhenglong Zhang
{"title":"Long-Range Plasmon-Assisted Dipole-Dipole Interactions with Microcavities.","authors":"Lei Guo, Bowen Kang, Min Zhang, Huatian Hu, Xin Xie, Ke Yang, Huan Chen, Volker Deckert, Zhenglong Zhang","doi":"10.1021/acs.jpclett.5c01531","DOIUrl":"https://doi.org/10.1021/acs.jpclett.5c01531","url":null,"abstract":"<p><p>Long-range dipole-dipole interactions (DDIs) are essential for enabling scalable quantum technologies. However, their practical realization is fundamentally limited by spatial rapid decay and environmental noise. In this study, we propose a plasmon-assisted microcavities platform that integrates a photonic cavity with a plasmonic antenna for enhanced energy transfer between donors and acceptors. Benefiting from the resonating of the acceptors within the microcavity after receiving energy, stable long-range DDIs with an interaction distance of ∼13.6 μm and lasing emission can be achieved at ambient temperature. The results of this study suggest the potential for long-range, efficient DDIs in on-chip quantum systems with potential applications in quantum sensing and energy harvesting.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"7390-7397"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144697130","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
IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24
Jianrong Lin, Wenxuan Hu, Jian Yang, Lixuan Pan, Xiwen Xia, Yimin Wei*, Zhengliang Gong* and Yong Yang*, 
{"title":"","authors":"Jianrong Lin,&nbsp;Wenxuan Hu,&nbsp;Jian Yang,&nbsp;Lixuan Pan,&nbsp;Xiwen Xia,&nbsp;Yimin Wei*,&nbsp;Zhengliang Gong* and Yong Yang*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01426","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685264","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24
Shijia Ma, Xingtong Chen*, Mengqi Li, Xinrui Li, Jiachen Xie, Qian Guo, Xuan Wang, Longjia Wu and Song Chen*, 
{"title":"","authors":"Shijia Ma,&nbsp;Xingtong Chen*,&nbsp;Mengqi Li,&nbsp;Xinrui Li,&nbsp;Jiachen Xie,&nbsp;Qian Guo,&nbsp;Xuan Wang,&nbsp;Longjia Wu and Song Chen*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01347","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24
Wentao Xu, Qamroosh Altaf, Leyi Chen, Jun Zhao, Chaoqun Shang, Xiang Peng, Liuyong Hu, Haibo Ma* and Jing Wen*, 
{"title":"","authors":"Wentao Xu,&nbsp;Qamroosh Altaf,&nbsp;Leyi Chen,&nbsp;Jun Zhao,&nbsp;Chaoqun Shang,&nbsp;Xiang Peng,&nbsp;Liuyong Hu,&nbsp;Haibo Ma* and Jing Wen*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01646","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24
Rongtao Huang, Yuxin Chen, Jianzhi Zhang and Zhi-Yuan Li*, 
{"title":"","authors":"Rongtao Huang,&nbsp;Yuxin Chen,&nbsp;Jianzhi Zhang and Zhi-Yuan Li*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01634","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
IF 4.8 2区 化学
The Journal of Physical Chemistry Letters Pub Date : 2025-07-24
Gengbiao Ren, Liang Zhu, Junwei Liang, Hongmei Yi, Yuanzheng Liu, Jingjing Chen, Haohong Li* and Huidong Zheng*, 
{"title":"","authors":"Gengbiao Ren,&nbsp;Liang Zhu,&nbsp;Junwei Liang,&nbsp;Hongmei Yi,&nbsp;Yuanzheng Liu,&nbsp;Jingjing Chen,&nbsp;Haohong Li* and Huidong Zheng*,&nbsp;","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 29","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":4.8,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5c01492","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144685286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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