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Mesoscale modelling of starch digestion. 淀粉消化的中尺度模拟。
IF 1.8 4区 化学
Molecular Physics Pub Date : 2025-01-07 eCollection Date: 2025-01-01 DOI: 10.1080/00268976.2024.2445770
Muriel C van der Laan, John R Bows, Julia M Yeomans
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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":"92 22","pages":""},"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":"29 7","pages":""},"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":"48 3","pages":""},"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
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":"10 4","pages":""},"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
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":"14 1","pages":""},"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
Critical positions and spin polarisation for electrons scattered by potassium atoms 钾原子散射电子的临界位置和自旋极化
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-04 DOI: 10.1080/00268976.2023.2300323
Ahmed Abdullah, A. H. Hussain
{"title":"Critical positions and spin polarisation for electrons scattered by potassium atoms","authors":"Ahmed Abdullah, A. H. Hussain","doi":"10.1080/00268976.2023.2300323","DOIUrl":"https://doi.org/10.1080/00268976.2023.2300323","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"27 4","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139384463","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
Semiempirical molecular-orbital calculations of dissociation energies of small molecules containing light elements 含轻元素小分子解离能的半经验分子轨道计算
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-04 DOI: 10.1080/00268976.2023.2298242
R. W. Smithwick, S. Roy
{"title":"Semiempirical molecular-orbital calculations of dissociation energies of small molecules containing light elements","authors":"R. W. Smithwick, S. Roy","doi":"10.1080/00268976.2023.2298242","DOIUrl":"https://doi.org/10.1080/00268976.2023.2298242","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"60 21","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139385560","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
Theoretical investigation into the effect of atomic electronegativity related chalcogen on ESIPT behaviour for the novel biphenyl-modified 2-(2’-hydroxyphenyl)benzothiazole compounds 理论研究原子电负性相关性对新型联苯修饰 2-(2'-羟基苯基)苯并噻唑化合物 ESIPT 行为的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-04 DOI: 10.1080/00268976.2023.2298241
Qiaoli Zhang, Dapeng Yang, Yonggang Yang
{"title":"Theoretical investigation into the effect of atomic electronegativity related chalcogen on ESIPT behaviour for the novel biphenyl-modified 2-(2’-hydroxyphenyl)benzothiazole compounds","authors":"Qiaoli Zhang, Dapeng Yang, Yonggang Yang","doi":"10.1080/00268976.2023.2298241","DOIUrl":"https://doi.org/10.1080/00268976.2023.2298241","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"19 9","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139385377","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
A photonic crystal fibre-based sensor for glucose concentration detection 基于光子晶体光纤的葡萄糖浓度检测传感器
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-01-02 DOI: 10.1080/00268976.2023.2287691
Ilhem Mired, M. Debbal, H. Chikh-bled
{"title":"A photonic crystal fibre-based sensor for glucose concentration detection","authors":"Ilhem Mired, M. Debbal, H. Chikh-bled","doi":"10.1080/00268976.2023.2287691","DOIUrl":"https://doi.org/10.1080/00268976.2023.2287691","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":"141 42","pages":""},"PeriodicalIF":1.7,"publicationDate":"2024-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139453062","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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