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Unveiling the mechanism and regioselectivity of the [3 + 2] cycloaddition reaction between N-methylphenylnitrone and 1-sulphonyl-1-trifluoromethylallene. A MEDT study 揭示 N-甲基苯基硝酮与 1-磺酰基-1-三氟甲基烯的 [3 + 2] 环加成反应的机理和区域选择性。MEDT 研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-02 DOI: 10.1080/00268976.2024.2308679
Samia Messikh, Chafia Sobhi, Najran Malfi, Wassila Yahia, Hanifa Chouit, A. Kerboua, Henry Chermette
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引用次数: 0
Unveiling the mechanism and regioselectivity of the [3 + 2] cycloaddition reaction between N-methylphenylnitrone and 1-sulphonyl-1-trifluoromethylallene. A MEDT study 揭示 N-甲基苯基硝酮与 1-磺酰基-1-三氟甲基烯的 [3 + 2] 环加成反应的机理和区域选择性。MEDT 研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-02 DOI: 10.1080/00268976.2024.2308679
Samia Messikh, Chafia Sobhi, Najran Malfi, Wassila Yahia, Hanifa Chouit, A. Kerboua, Henry Chermette
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引用次数: 0
Effect of electrolytes on the mechanism of clouding process and physico-chemical quantities of non-ionic surfactant and ciprofloxacin hydrochloride mixture 电解质对非离子表面活性剂和盐酸环丙沙星混合物起云过程的机理和物理化学量的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-19 DOI: 10.1080/00268976.2024.2302392
Sadia Afrin, Md. Diluar Hossain, Abdallah A. A. Mohammed, Md Shanimul Hasan, Shamim Mahbub, Md. Rafikul Islam, Salman A. Khan, Shahed Rana, Md. Anamul Hoque
{"title":"Effect of electrolytes on the mechanism of clouding process and physico-chemical quantities of non-ionic surfactant and ciprofloxacin hydrochloride mixture","authors":"Sadia Afrin, Md. Diluar Hossain, Abdallah A. A. Mohammed, Md Shanimul Hasan, Shamim Mahbub, Md. Rafikul Islam, Salman A. Khan, Shahed Rana, Md. Anamul Hoque","doi":"10.1080/00268976.2024.2302392","DOIUrl":"https://doi.org/10.1080/00268976.2024.2302392","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139524946","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
Incorporating reduced axis system embedding into ab initio tunnelling-rotation Hamiltonians with curvilinear vibrational Møller–Plesset perturbation theory 用曲线振动默勒-普莱塞特扰动理论将还原轴系嵌入到 ab initio 隧道旋转哈密顿中
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-17 DOI: 10.1080/00268976.2024.2304098
P. Changala
{"title":"Incorporating reduced axis system embedding into\u0000 ab initio\u0000 tunnelling-rotation Hamiltonians with curvilinear vibrational Møller–Plesset perturbation theory","authors":"P. Changala","doi":"10.1080/00268976.2024.2304098","DOIUrl":"https://doi.org/10.1080/00268976.2024.2304098","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139526989","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
CO 2 electroreduction on two-dimensional transition metal 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated coronene frameworks: a theoretical investigation 二维过渡金属 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated 冠烯框架上的 CO 2 电还原：理论研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-16 DOI: 10.1080/00268976.2024.2303394
Xuelian She, Lin Cheng, Ying Wang, Kai Li, Zhijian Wu
{"title":"CO\u0000 2\u0000 electroreduction on two-dimensional transition metal 1,2,3,4,5,6,7,8,9,10,11,12-perthiolated coronene frameworks: a theoretical investigation","authors":"Xuelian She, Lin Cheng, Ying Wang, Kai Li, Zhijian Wu","doi":"10.1080/00268976.2024.2303394","DOIUrl":"https://doi.org/10.1080/00268976.2024.2303394","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139527483","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
Transport properties of the square-well fluid from molecular dynamics simulation 从分子动力学模拟看方井流体的传输特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-10 DOI: 10.1080/00268976.2024.2302385
I. M. Zerón, Marina Cueto-Mora, F. J. Blas
{"title":"Transport properties of the square-well fluid from molecular dynamics simulation","authors":"I. M. Zerón, Marina Cueto-Mora, F. J. Blas","doi":"10.1080/00268976.2024.2302385","DOIUrl":"https://doi.org/10.1080/00268976.2024.2302385","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139440169","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
Ion molecule reaction dynamics for disentangling competing reactive pathways 离子分子反应动力学用于分解相互竞争的反应途径
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-09 DOI: 10.1080/00268976.2023.2293228
Marcel Meta, Jennifer Meyer
{"title":"Ion molecule reaction dynamics for disentangling competing reactive pathways","authors":"Marcel Meta, Jennifer Meyer","doi":"10.1080/00268976.2023.2293228","DOIUrl":"https://doi.org/10.1080/00268976.2023.2293228","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139441644","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
High-pressure study on novel structure, mechanical properties and high energy density of RuN 4 对氮化钌 4 的新型结构、机械性能和高能量密度的高压研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-08 DOI: 10.1080/00268976.2024.2302047
Juyi Duan, Jinquan Zhang, Meidi Wang, Libiao Tang, Yanqi Wang, Song Li, Meng Ju, Yuanyuan Jin, Chuanzhao Zhang
{"title":"High-pressure study on novel structure, mechanical properties and high energy density of RuN\u0000 4","authors":"Juyi Duan, Jinquan Zhang, Meidi Wang, Libiao Tang, Yanqi Wang, Song Li, Meng Ju, Yuanyuan Jin, Chuanzhao Zhang","doi":"10.1080/00268976.2024.2302047","DOIUrl":"https://doi.org/10.1080/00268976.2024.2302047","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139447346","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
Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study 发掘溶剂极性在引导具有双氢键受体的 HHMB 的 ESIPT 通路中的潜力：一项 DFT/TD-DFT 研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-08 DOI: 10.1080/00268976.2023.2301387
Guoqing Liu, Xin Xin, Hongbin Zhuang, Xiaoxue Wu, Dan Su, Qiang Guo, Wei Shi
{"title":"Unlocking the potential of solvent polarity in directing ESIPT pathways of HHMB with dual hydrogen bond acceptors: a DFT/TD-DFT study","authors":"Guoqing Liu, Xin Xin, Hongbin Zhuang, Xiaoxue Wu, Dan Su, Qiang Guo, Wei Shi","doi":"10.1080/00268976.2023.2301387","DOIUrl":"https://doi.org/10.1080/00268976.2023.2301387","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139445114","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
Screening novel XY1b-based organic dyes by modifying electron-assisted acceptors for dye-sensitised solar cells: a theoretical analysis 通过修改染料敏化太阳能电池的电子辅助受体筛选新型 XY1b 基有机染料：理论分析
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-08 DOI: 10.1080/00268976.2023.2301381
Zhenjia Zhang, Cai‐bin Zhao, Yuan Li, Xiaohu Yu, Tianlei Zhang, Lingxia Jin
{"title":"Screening novel XY1b-based organic dyes by modifying electron-assisted acceptors for dye-sensitised solar cells: a theoretical analysis","authors":"Zhenjia Zhang, Cai‐bin Zhao, Yuan Li, Xiaohu Yu, Tianlei Zhang, Lingxia Jin","doi":"10.1080/00268976.2023.2301381","DOIUrl":"https://doi.org/10.1080/00268976.2023.2301381","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139445906","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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