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The critical role of histidine in copper (II) coordination 组氨酸在铜（II）配位中的关键作用
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2025-09-09 DOI: 10.1063/1674-0068/cjcp2504054
Chunyang Wang, Wenzhe Zhou, Jinlong Wang, Xiqiu Qi, Kaijun Yuan, Xin-Xing Zhang
{"title":"The critical role of histidine in copper (II) coordination","authors":"Chunyang Wang, Wenzhe Zhou, Jinlong Wang, Xiqiu Qi, Kaijun Yuan, Xin-Xing Zhang","doi":"10.1063/1674-0068/cjcp2504054","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2504054","url":null,"abstract":"Histidine (His), as the most chemically active and versatile member among the 20 natural amino acids, plays a key role in the coordination of copper (II) (Cu(II)) in biological systems. Cu(II)-His species are ubiquitous in metalloen-zymes and proteins associated with vari-ous neurodegenerative diseases, where they regulate catalytic activity and me-diate intracellular copper transport. While the steric influence of His is known to dictate donor group selection in Cu(II) coordination, the extent of these constraints on peptide complexes remains unclear. In this study, we employed a multi-spectroscopic approach (FTIR, 2D IR, UV-Vis, EPR, and NMR) to systematically investigate pH-dependent Cu(II) coordination in three tripeptides. Our results demonstrate that Cu(II) coordination geometries are cooperatively determined by both the protonation state of the N-terminus and the steric constraints imposed by the His residue.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"38 5","pages":"634-640"},"PeriodicalIF":0.0,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332759","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Coupling of a High-Temperature Ion Trap Reactor with an Electron-Spray-Ionization Source for Reactions of Mass-Selected Organometallic Ions 高温离子阱反应器与电子喷雾电离源耦合用于大量选择有机金属离子的反应
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2507097
{"title":"Coupling of a High-Temperature Ion Trap Reactor with an Electron-Spray-Ionization Source for Reactions of Mass-Selected Organometallic Ions","authors":"","doi":"10.1063/1674-0068/cjcp2507097","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2507097","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147331897","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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: 1
Passivation with Ion Polarization for Perovskite Solar Cells 钙钛矿太阳能电池的离子极化钝化
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2509140
Shengfeng Xiong, Rongzhi Zhu, Hui Cao, Chaozhi Zhang
{"title":"Passivation with Ion Polarization for Perovskite Solar Cells","authors":"Shengfeng Xiong, Rongzhi Zhu, Hui Cao, Chaozhi Zhang","doi":"10.1063/1674-0068/cjcp2509140","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2509140","url":null,"abstract":"Surface defects of metal halide perovskite increase the non-radiative recombination and cause loss of the power conversion efficiency (PCE) in perovskite solar cells (PSCs). In this work, we introduce an effective passivation on FAPbI<sub>3</sub> perovskite using 2D perovskites in which halogen anions are polarized by alkaline earth metal cations. The best open-circuit voltage (<italic>V</italic><sub>oc</sub>) of PSCs increases from 1.02 V to 1.10 V by the passivation of (MgBr)<sub>2</sub>PbI<sub>4</sub>, and accordingly PCE rises from 19.63% to 23.08%. It is found that the hole extraction ratio rises from 8.92% at the control FAPbI<sub>3</sub>/Spiro-OMeTAD interface to 45.33% at the passivated FAPbI<sub>3</sub>/(MgBr)<sub>2</sub>PbI<sub>4</sub>/Spiro-OMeTAD interface because of the surface repair of the perovskite film. As a consequence, the non-radiative recombination of charge carriers decreases drastically from 89.82% to 54.55% due to the drop of charge accumulation at the interface. Significantly, the effect of passivation is improved with the increase of polarization ability of alkaline earth metal ions. Passivation of (MgBr)<sub>2</sub>PbI<sub>4</sub> has a rise of about 5% in PCE compared with that of (CaBr)<sub>2</sub>PbI<sub>4</sub>. The role of ion polarization in perovskites lies in the enhancement of the covalence property, leading to stronger binding of halogen anions by alkaline earth metal cations and inhibition of the formation of halogen vacancies.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"http://cjcp.ustc.edu.cn/hxwlxb/en/article/pdf/preview/10.1063/1674-0068/cjcp2509140.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333230","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Kinetics of CH 2 OO Reactions with Fluorinated Compounds: Temperature-Dependent Study of CF 3 CH=CHCF 3 and Upper Limit Determination for SF 6 甲烷与氟化化合物反应动力学：cf3ch = chcf3的温度依赖性研究和sf6的上限测定
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2509131
{"title":"Kinetics of CH <sub>2</sub> OO Reactions with Fluorinated Compounds: Temperature-Dependent Study of CF <sub>3</sub> CH=CHCF <sub>3</sub> and Upper Limit Determination for SF <sub>6</sub>","authors":"","doi":"10.1063/1674-0068/cjcp2509131","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2509131","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147332639","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Tuning Mechanism of Optical Bandgap in CsPbBrxCl3−x Single-Crystal Microplatelets via Halide Hybridization 卤化物杂交CsPbBrxCl3−x单晶微血小板光学带隙调谐机制
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2025-01-01 DOI: 10.1063/1674-0068/cjcp2505063
{"title":"Tuning Mechanism of Optical Bandgap in CsPbBr<sub>x</sub>Cl<sub>3−x</sub> Single-Crystal Microplatelets via Halide Hybridization","authors":"","doi":"10.1063/1674-0068/cjcp2505063","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2505063","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147333403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Effect of Na+ on preparation of biochars and their applications in energy storage Na+对生物炭制备的影响及其在储能中的应用
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2024-09-16 DOI: 10.1063/1674-0068/cjcp2404046
Yamin Li, Huiyan Feng, Qingqing Li, Linqing Li, Xiaoyi Tan, Shuang Wang, Yue Gu, Jun Tan
{"title":"Effect of Na+ on preparation of biochars and their applications in energy storage","authors":"Yamin Li, Huiyan Feng, Qingqing Li, Linqing Li, Xiaoyi Tan, Shuang Wang, Yue Gu, Jun Tan","doi":"10.1063/1674-0068/cjcp2404046","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2404046","url":null,"abstract":"This work investigated the effect of Na2CO3 on the char structures of cellulose and lignin, respectively, and examined the electrochemical performance of the char by acting as an active material for coin cells. The morphology of char can be significantly steered by the concentration of Na2CO3. Scanning electron microscopy analysis demonstrated that the introduction of Na2CO3 into cellulose at an appropriate concentration led to the formation of tubular structure on its surface after pyrolysis, whereas the tubular structure was absent in the lignin char with the addition of Na2CO3 at any concentrations. X-ray diffraction and Raman spectroscopy characterizations revealed that all the obtained chars from both cellulose and lignin, with or without Na2CO3, were ascribed to non-crystalline graphite. Nevertheless, the crystal orientation of graphite from cellulose and lignin changed after the catalysis of Na2CO3. Further electrochemical tests showed that cellulose char had a higher sodium storage capacity than that of lignin char. The excellent electrochemical performance of carbon materials derived from cellulose might hold a prospective application in the field of energy storage.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"38 4","pages":"479-486"},"PeriodicalIF":0.0,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147330774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Photoluminescence enhancement of aluminum ion intercalated MoS2 quantum dots 铝离子嵌入二硫化钼量子点的光致发光增强
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/cjcp2206101
Yanmin Kuang, Wenli He, Zhichao Zhu, Yaru Chen, Dongwei Ma, Xiaojuan Wang, Lijun Guo, Yulu He, Zhen Chi, Xia Ran, Luogang Xie
{"title":"Photoluminescence enhancement of aluminum ion intercalated MoS2 quantum dots","authors":"Yanmin Kuang, Wenli He, Zhichao Zhu, Yaru Chen, Dongwei Ma, Xiaojuan Wang, Lijun Guo, Yulu He, Zhen Chi, Xia Ran, Luogang Xie","doi":"10.1063/1674-0068/cjcp2206101","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2206101","url":null,"abstract":"Low photoluminescence (PL) quantum yield of molybdenum disulfide (MoS2) quantum dots (QDs) has limited practical application as potential fluorescent materials. Here, we report the intercalation of aluminum ion (Al3+) to enhance the PL of MoS2 QDs and the underlying mechanism. With detailed characterization and exciton dynamics study, we suggest that additional surface states including new emission centers have been effectively introduced to MoS2 QDs by the Al3+ intercalation. The synergy of new radiative pathway for exciton recombination and the passivation of non-radiative surface traps is responsible for the enhanced fluorescence of MoS2 QDs. Our findings demonstrate an efficient strategy to improve the optical properties of MoS2 QDs and are important for understanding the regulation effect of surface states on the emission of two dimensional sulfide QDs.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"16 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136199708","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy 瞬态吸收光谱研究碳量子点与二硫化钼之间的能量传递动力学
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/cjcp2208129
Ruixiang Wu, Xin Liu, Xiaoshuai Wang, Jingjing Luo, Bin Li, Shengzhi Wang, Xiangyang Miao
{"title":"Energy transfer dynamics between carbon quantum dots and molybdenum disulfide revealed by transient absorption spectroscopy","authors":"Ruixiang Wu, Xin Liu, Xiaoshuai Wang, Jingjing Luo, Bin Li, Shengzhi Wang, Xiangyang Miao","doi":"10.1063/1674-0068/cjcp2208129","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2208129","url":null,"abstract":"Zero-dimensional environmentally friendly carbon quantum dots (CQDs) combined with two-dimensional materials have a wide range of applications in optoelectronic devices. We combined steady-state and transient absorption spectroscopies to study the energy transfer dynamics between CQDs and molybdenum disulfide (MoS2). Transient absorption plots showed photoinduced absorption and stimulated emission features, which involved the intrinsic and defect states of CQDs. Adding MoS2 to CQDs solution, the lowest unoccupied molecular orbital of CQDs transferred energy to MoS2, which quenched the intrinsic emission at 390 nm. With addition of MoS2, CQD-MoS2 composites quenched defect emission at 490 nm and upward absorption, which originated from another energy transfer from the defect state. Two energy transfer paths between CQDs and MoS2 were efficiently manipulated by changing the concentration of MoS2, which laid a foundation for improving device performance.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"29 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136199707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Chinese Abstracts 中文摘要
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/36/05/cabs
{"title":"Chinese Abstracts","authors":"","doi":"10.1063/1674-0068/36/05/cabs","DOIUrl":"https://doi.org/10.1063/1674-0068/36/05/cabs","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"26 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136199705","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Author Correction to “Mesoscale Simulation of Vesiculation of Lipid Droplets” 作者对“脂滴囊化的中尺度模拟”的更正
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-10-01 DOI: 10.1063/1674-0068/cjcp1405094-1
Rui Xu, Zi-lu Wang, Xue-hao He
{"title":"Author Correction to “Mesoscale Simulation of Vesiculation of Lipid Droplets”","authors":"Rui Xu, Zi-lu Wang, Xue-hao He","doi":"10.1063/1674-0068/cjcp1405094-1","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp1405094-1","url":null,"abstract":"We regret to announce that two parameters (θ0, rc) were found incorrect after publication due to the author’s typing errors. The two parameters were published in Chin. J. Chem. Phys. 27, 663–671 (2014). DOI: https://doi.org/10.1063/1674-0068/27/06/663-671. In page 664, in the sentence “Similarly, a small equilibrium angle (θ0 = 10°) with the bending constant (kangle = 20 kJ/(mol·rad2)) is empirically selected to stabilize the bilayer structure.”, “θ0 = 10°” should be corrected as “θ0 = 30°”. In page 665, in the sentence “In the present CG model rc is set as 2.772 nm and the start position of r1 = 2.25 nm.”, “rc is set as 2.772 nm” should be corrected as “rc is set as 2.722 nm”. The two parameters (θ0, rc) of the model used in the work are the same as those of the work [J. Phys. Chem. B 120, 2262–2270 (2016)].","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136199706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
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