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Boron and nitrogen cluster families analogous to carbon family: how quasi-molecule theory predicts their planarity or otherwise 与碳族类似的硼族和氮族：准分子理论如何预测其平面性与否
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-25 DOI: 10.1080/00268976.2024.2334808
A. Varandas
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引用次数: 0
Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO 2 gas 研究 Zn、Fe 和 Cu 等过渡金属的作用以及单腔和双腔缺陷石墨烯在二氧化碳气体再生中的基础
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-18 DOI: 10.1080/00268976.2024.2341107
Rahim Rahman-Abadi, Mohammad Haghgu, Zahra Rostami, Reza Behjatmanesh-Ardakani
{"title":"Investigating the role of transition metals of Zn, Fe and Cu and the basis of single and double-cavity defective graphenes in the regeneration of CO\u0000 2\u0000 gas","authors":"Rahim Rahman-Abadi, Mohammad Haghgu, Zahra Rostami, Reza Behjatmanesh-Ardakani","doi":"10.1080/00268976.2024.2341107","DOIUrl":"https://doi.org/10.1080/00268976.2024.2341107","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140686462","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
First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO 通过第一性原理计算研究镍吸附在氧化镉 (110) 和 (111) 表面的电子、磁性和光学特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-18 DOI: 10.1080/00268976.2024.2341117
Q. Rafiq, S. S. Hayat, Sikander Azam
{"title":"First-principles calculations to investigate electronic, magnetic, and optical properties at (110) and (111) surfaces of Ni adsorption on CdO","authors":"Q. Rafiq, S. S. Hayat, Sikander Azam","doi":"10.1080/00268976.2024.2341117","DOIUrl":"https://doi.org/10.1080/00268976.2024.2341117","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140689233","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
Interfacial structure within thin films of decane isomers adsorbed on a metal substrate 吸附在金属基底上的癸烷异构体薄膜内的界面结构
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-16 DOI: 10.1080/00268976.2024.2341111
Michael W. Haslam, Kelly E. Anderson
{"title":"Interfacial structure within thin films of decane isomers adsorbed on a metal substrate","authors":"Michael W. Haslam, Kelly E. Anderson","doi":"10.1080/00268976.2024.2341111","DOIUrl":"https://doi.org/10.1080/00268976.2024.2341111","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140696916","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
Insights into the solvent-polarity-associated hydrogen bonding interactions and ESIPT reactions for DBOX fluorophore: a theoretical investigation 深入了解 DBOX 荧光团与溶剂-极性相关的氢键相互作用和 ESIPT 反应：一项理论研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-16 DOI: 10.1080/00268976.2024.2341980
Chaozheng Li, Lu Feng, Rivaille Liu
{"title":"Insights into the solvent-polarity-associated hydrogen bonding interactions and ESIPT reactions for DBOX fluorophore: a theoretical investigation","authors":"Chaozheng Li, Lu Feng, Rivaille Liu","doi":"10.1080/00268976.2024.2341980","DOIUrl":"https://doi.org/10.1080/00268976.2024.2341980","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140695448","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
Structure growth, stability and adsorption properties of (AgZn 3 ) n clusters AgZn 3 ) n 簇的结构生长、稳定性和吸附特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-16 DOI: 10.1080/00268976.2024.2341961
Huijuan Li, Enli Zhang, Ming Yuan, Qiman Liu, Changqing Liu
{"title":"Structure growth, stability and adsorption properties of (AgZn\u0000 3\u0000 )\u0000 n\u0000 clusters","authors":"Huijuan Li, Enli Zhang, Ming Yuan, Qiman Liu, Changqing Liu","doi":"10.1080/00268976.2024.2341961","DOIUrl":"https://doi.org/10.1080/00268976.2024.2341961","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140697422","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 first principle study of the heterogeneous catalysis mechanism of NaCl/KCl powder in suppressing combustion NaCl/KCl 粉末抑制燃烧的异相催化机制的第一原理研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-15 DOI: 10.1080/00268976.2024.2337267
Tianshui Liang, Zhi’gao Liu, Xiao’lin Bai, Wei Zhong, Rong’han Wei, Wen’Bin Zhang
{"title":"A first principle study of the heterogeneous catalysis mechanism of NaCl/KCl powder in suppressing combustion","authors":"Tianshui Liang, Zhi’gao Liu, Xiao’lin Bai, Wei Zhong, Rong’han Wei, Wen’Bin Zhang","doi":"10.1080/00268976.2024.2337267","DOIUrl":"https://doi.org/10.1080/00268976.2024.2337267","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140702832","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
Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction 基于动态图注意网络的晶体空间丰富表示法，用于改进材料特性预测
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-15 DOI: 10.1080/00268976.2024.2341959
Qian Li, Yuling Zhou, Wei Zhou, Hao Deng, Huaijuan Zang, Zhao Niu, Shu Zhan, Yongsheng Ren, Jiajia Xu, Wenhui Ma
{"title":"Dynamic graph attention network-based crystal space-enriched representation for improving material property prediction","authors":"Qian Li, Yuling Zhou, Wei Zhou, Hao Deng, Huaijuan Zang, Zhao Niu, Shu Zhan, Yongsheng Ren, Jiajia Xu, Wenhui Ma","doi":"10.1080/00268976.2024.2341959","DOIUrl":"https://doi.org/10.1080/00268976.2024.2341959","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140703028","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-core switching in Rydberg series of XeKr XeKr Rydberg 系列中的离子核转换
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-12 DOI: 10.1080/00268976.2024.2331615
Yuji Fukuda, Tamás Szidarovszky, Masao Nakata, A. Hishikawa, Kaoru Yamanouchi
{"title":"Ion-core switching in Rydberg series of XeKr","authors":"Yuji Fukuda, Tamás Szidarovszky, Masao Nakata, A. Hishikawa, Kaoru Yamanouchi","doi":"10.1080/00268976.2024.2331615","DOIUrl":"https://doi.org/10.1080/00268976.2024.2331615","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140710128","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 2D Lennard–Jones fluid: effect of particle size polydispersity 二维伦纳德-琼斯流体的传输特性：粒度多分散性的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-05 DOI: 10.1080/00268976.2024.2337283
Jackson Pame, L. Shagolsem
{"title":"Transport properties of 2D Lennard–Jones fluid: effect of particle size polydispersity","authors":"Jackson Pame, L. Shagolsem","doi":"10.1080/00268976.2024.2337283","DOIUrl":"https://doi.org/10.1080/00268976.2024.2337283","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140737513","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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