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Chinese Journal of Chemical Physics最新文献

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Flexible Colloidal Quantum Dot Lasers Enabled by Self-assembly 自组装实现柔性胶体量子点激光器
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2209143
{"title":"Flexible Colloidal Quantum Dot Lasers Enabled by Self-assembly","authors":"","doi":"10.1063/1674-0068/cjcp2209143","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2209143","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58530596","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
Design Strategy of Infrared 4-Hydroxybenzylidene-imidazolinone-Type Chromophores based on Intramolecular Charge Transfer: a Theoretical Perspective 基于分子内电荷转移的红外4-羟基苄基-咪唑啉酮型发色团设计策略:一个理论视角
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2210157
{"title":"Design Strategy of Infrared 4-Hydroxybenzylidene-imidazolinone-Type Chromophores based on Intramolecular Charge Transfer: a Theoretical Perspective","authors":"","doi":"10.1063/1674-0068/cjcp2210157","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2210157","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58531075","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
Selective Preparation of Light Olefins from Cellulose-Derived Fermentation Intermediates 纤维素发酵中间体选择性制备轻烯烃
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2301007
{"title":"Selective Preparation of Light Olefins from Cellulose-Derived Fermentation Intermediates","authors":"","doi":"10.1063/1674-0068/cjcp2301007","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2301007","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"58531561","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
Modulation of Electronic States in Bimetallic-doped Nitrogen-Carbon Based Nanoparticles for Enhanced Oxygen Reduction Kinetics 双金属掺杂氮碳纳米颗粒中电子态的调制对氧还原动力学的增强
4区 化学
Chinese Journal of Chemical Physics Pub Date : 2023-01-01 DOI: 10.1063/1674-0068/cjcp2304033
{"title":"Modulation of Electronic States in Bimetallic-doped Nitrogen-Carbon Based Nanoparticles for Enhanced Oxygen Reduction Kinetics","authors":"","doi":"10.1063/1674-0068/cjcp2304033","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2304033","url":null,"abstract":"","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135318298","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
Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy 旋转光谱法研究异硫氰酸乙氧羰基酯的构象和结构
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2022-12-01 DOI: 10.1063/1674-0068/cjcp2109177
Yugao Xu, Wenqin Li, Jiaqi Zhang, Gang Feng
{"title":"Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy","authors":"Yugao Xu, Wenqin Li, Jiaqi Zhang, Gang Feng","doi":"10.1063/1674-0068/cjcp2109177","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2109177","url":null,"abstract":"The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier transform microwave spectroscopy. Two sets of rotational spectra belonging to conformers TCC (with the backbone of C−C−O−C, C−O−C=O, and O−C(=O)−NCS being trans, cis, and cis arranged, respectively) and GCC ( gauche, cis, and cis arrangement of the C−C−O−C, C−O−C=O, and O−C(=O)−NCS) have been measured and assigned. The measurements of 13C, 15N and 34S mono-substituted species of the two conformers have also been performed. The comprehensive rotational spectroscopic investigations provide accurate values of rotational constants and 14N quadrupole coupling constants, which lead to structural determinations of the two conformers of ethoxycarbonyl isothiocyanate. For conformer TCC, the values of Pcc keep constant upon isotopic substitution, indicating that the heavy atoms of TCC are effectively located in the ab plane.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43986962","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
Sum frequency spectroscopy studies on cell membrane fusion induced by divalent cations 二价阳离子诱导细胞膜融合的和频光谱研究
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2022-12-01 DOI: 10.1063/1674-0068/cjcp2110213
Xiao-feng Han, Wen-hua Sun, Shujing Wang, Xiao-lin Lu
{"title":"Sum frequency spectroscopy studies on cell membrane fusion induced by divalent cations","authors":"Xiao-feng Han, Wen-hua Sun, Shujing Wang, Xiao-lin Lu","doi":"10.1063/1674-0068/cjcp2110213","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2110213","url":null,"abstract":"Cell membrane fusion is a fundamental biological process involved in a number of cellular living functions. Regarding this, divalent cations can induce fusion of the lipid bilayers through binding and bridging of divalent cations to the charged lipids, thus leading to the cell membrane fusion. How-ever, the elaborate mechanism of cell membrane fusion induced by divalent cations is still needed to be elucidated. Here, surface/interface sensitive sum frequency generation vibrational spectroscopy (SFG-VS) and dynamic light scattering (DLS) were applied in this research to study the responses of phospholipid monolayer to the exposure of divalent metal ions i.e. Ca2+ and Mg2+. According to the particle size distribution results measured by DLS experiments, it was found that Ca2+ could induce inter-vesicular fusion while Mg2+ could not. An octadecyltrichlorosilane self-assembled monolayer (OTS SAM)-lipid monolayer system was designed to model the cell membrane for the SFG-VS experiment. Ca2+ could interact with the lipid PO2− head groups more strongly, resulting in cell membrane fusion more easily, in comparison with Mg2+. No specific interaction between the two metal cations and the C=O groups was observed. However, the C=O orientations changed more after Ca2+-PO2− binding than Mg2+ mediation on lipid monolayer. Meanwhile, Ca2+ could induce dehydration of the lipids (which should be related to the strong Ca2+-PO2− interaction), leading to the reduced hindrance for cell membrane fusion.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49093799","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
Copula approach to exchange-correlation hole in many-electron systems with strong correlations 强关联多电子系统中交换关联空穴的Copula方法
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2022-10-26 DOI: 10.1063/1674-0068/cjcp2210154
Jingchun Wang, Yutong Su, Haoyang Cheng, Yao Wang, R. Xu
{"title":"Copula approach to exchange-correlation hole in many-electron systems with strong correlations","authors":"Jingchun Wang, Yutong Su, Haoyang Cheng, Yao Wang, R. Xu","doi":"10.1063/1674-0068/cjcp2210154","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2210154","url":null,"abstract":"Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to electron and geminal densities, followed by their intimate relations to copula functions in probability theory and statistics. We then propose a copula-based approach to estimate the exchange-correlation hole from the electron density. It is anticipated that the proposed scheme would become a promising ingredient towards the future development of strongly correlated electronic structure calculations.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2022-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49561809","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
Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions 高级评估xDH@B3LYP描述π-π、CH/π和SH/π非键相互作用驱动的各种势能曲线的方法
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2022-10-01 DOI: 10.1063/1674-0068/cjcp2206098
Shiqian Tan, Yizhen Wang, Igor Ying Zhang, Xin Xu
{"title":"Assessment of advanced xDH@B3LYP methods in describing various potential energy curves driven by π-π, CH/π, and SH/π non-bonded interactions","authors":"Shiqian Tan, Yizhen Wang, Igor Ying Zhang, Xin Xu","doi":"10.1063/1674-0068/cjcp2206098","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2206098","url":null,"abstract":"Accurate description of potential energy curves driven by non-bonded interactions remains a great challenge for pure density functional approximations (DFAs). It is because the R−6 decay behavior of dispersion cannot be intrinsically captured by the (semi)-local ingredients and the exact-exchange used in the popular hybrid DFAs. Overemphasizing the accuracy on the equilibrium region for the functional construction would likely deteriorate the overall performance on the other regions of potential energy surfaces. In consequence, the empirical dispersion correction becomes the standard component in DFAs to treat the non-bonded interactions. In this Letter, we demonstrate that without the use of empirical dispersion correction, doubly hybrid approximations, in particular two recently proposed revXYG3 and XYG7 functionals, hold the promise to have a balanced description of non-bonded interactions on the whole potential energy curves for several prototypes of π- π, CH/ π, and SH/ π interactions. The error of revXYG3 and XYG7 for non-bonded interactions is around 0.1 kcal/mol, and their potential energy curves almost coincide with the accurate CCSD(T)/CBS curves.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43095202","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
Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips 尖端增强拉曼光谱主动尖端的快速制造和判断
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2022-10-01 DOI: 10.1063/1674-0068/cjcp2205094
Xianbiao Zhang, Yu-Fan Zhang, Hang Li, Jie Cui, Song Jiang, Ben Yang, Yang Zhang, Yao Zhang, Z. Dong
{"title":"Fast fabrication and judgement of tip-enhanced Raman spectroscopy-active tips","authors":"Xianbiao Zhang, Yu-Fan Zhang, Hang Li, Jie Cui, Song Jiang, Ben Yang, Yang Zhang, Yao Zhang, Z. Dong","doi":"10.1063/1674-0068/cjcp2205094","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2205094","url":null,"abstract":"The quality of the scanning tip is crucial for tip-enhanced Raman spectroscopy (TERS) experiments towards large signal enhancement and high spatial resolution. In this work, we report a controllable fabrication method to prepare TERS-active tips by modifying the tip apex at the atomic scale, and propose two important criteria to in-situ judge the tip's TERS activity for tip-enhanced Raman measurements. One criterion is based on the downshift of the first image potential state to monitor the coupling between the far-field incident laser and near-field plasmon; the other is based on the appearance of the low-wavenumber Raman peaks associated with an atomistic protrusion at the tip apex to judge the coupling efficiency of emissions from the near field to the far field. This work provides an effective method to quickly fabricate and judge TERS-active tips before real TERS experiments on target molecules and other materials, which is believed to be instrumental for the development of TERS and other tip-enhanced spectroscopic techniques.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44417023","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: 4
Crayfish shell waste as safe biosorbent for removal of Cu2+ and Pb2+ from synthetic wastewater 小龙虾壳废物作为安全的生物吸附剂去除合成废水中的Cu2+和Pb2+
IF 1 4区 化学
Chinese Journal of Chemical Physics Pub Date : 2022-10-01 DOI: 10.1063/1674-0068/cjcp2001011
Wanyue Hu, Shuo Chen, Hong Jiang
{"title":"Crayfish shell waste as safe biosorbent for removal of Cu2+ and Pb2+ from synthetic wastewater","authors":"Wanyue Hu, Shuo Chen, Hong Jiang","doi":"10.1063/1674-0068/cjcp2001011","DOIUrl":"https://doi.org/10.1063/1674-0068/cjcp2001011","url":null,"abstract":"Crayfish shell is an abundant natural waste and is also a potential biosorbent for pollutants, especially, heavy metals. In this study, the safety of the use of crayfish shell as a biosorbent was first assessed by release experiments involving primary heavy metal ions, such as Cu2+, Zn2+, and Cr3+, in aqueous solution under different environmental conditions. The release concentrations of heavy metals were dependent on pH, ionic strength, and humic acid; and the maximum release concentrations of heavy metals were still lower than the national standard. Specifically, Cu2+ and Pb2+ removal by crayfish shell in synthetic wastewater was investigated. The removal process involved biosorption, precipitation, and complexation, and the results indicate that crayfish shell is an excellent biosorbent for Cu2+ and Pb2+ removal. The precipitation step is particularly dependent on Ca species, pH, and temperature. The maximum removal capacities of Pb2+ and Cu2+ were 676.20 and 119.98 mg/g, respectively. The related precipitates and the generated complex products include Cu2CO3(OH)2, Ca2CuO3, CuCO3, Pb2CO3(OH)2, CaPb3O4, and PbCO3.","PeriodicalId":10036,"journal":{"name":"Chinese Journal of Chemical Physics","volume":null,"pages":null},"PeriodicalIF":1.0,"publicationDate":"2022-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44761618","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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