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Theoretical investigations on the nature of interactions in ions (Li + , Na + , Be 2+ , Mg 2+ )-water clusters in the gas phase 关于气相中离子（Li + , Na + , Be 2+ , Mg 2+ ）-水簇相互作用性质的理论研究
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-04 DOI: 10.1080/00268976.2024.2372454
Arnab Patla, Jagannath Pal, Ranga Subramanian
{"title":"Theoretical investigations on the nature of interactions in ions (Li\u0000 +\u0000 , Na\u0000 +\u0000 , Be\u0000 2+\u0000 , Mg\u0000 2+\u0000 )-water clusters in the gas phase","authors":"Arnab Patla, Jagannath Pal, Ranga Subramanian","doi":"10.1080/00268976.2024.2372454","DOIUrl":"https://doi.org/10.1080/00268976.2024.2372454","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141678845","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
Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta n clusters as an example 密度函数理论和随机相位逼近方法在过渡金属团簇研究中的应用：以 Ta n 团簇为例
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-01 DOI: 10.1080/00268976.2024.2368719
Jesús R. Flores, D. Schooss, Wim Klopper
{"title":"Performance of density-functional-theory and random-phase-approximation methods on the study of transition-metal clusters: the Ta\u0000 n\u0000 clusters as an example","authors":"Jesús R. Flores, D. Schooss, Wim Klopper","doi":"10.1080/00268976.2024.2368719","DOIUrl":"https://doi.org/10.1080/00268976.2024.2368719","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141690012","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
Computational insights into solvent polarity associated excited state behaviour for 2-(1H-benzoimidazol-2-yl)−5-diethylamino-phenyl fluorophore 通过计算深入了解 2-(1H-苯并咪唑-2-基)-5-二乙氨基苯基荧光体的溶剂极性相关激发态行为
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-01 DOI: 10.1080/00268976.2024.2370431
Yuhan Zhao, Ao Gao, Lai Jiang, Jinfeng Zhao, Yihan Wang, Jiahe Chen
{"title":"Computational insights into solvent polarity associated excited state behaviour for 2-(1H-benzoimidazol-2-yl)−5-diethylamino-phenyl fluorophore","authors":"Yuhan Zhao, Ao Gao, Lai Jiang, Jinfeng Zhao, Yihan Wang, Jiahe Chen","doi":"10.1080/00268976.2024.2370431","DOIUrl":"https://doi.org/10.1080/00268976.2024.2370431","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141697349","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
Adsorption sensitivity and sensing performance of Au-doped Ti 3 C 2 O 2 gas sensor for fault characteristic gases in power transformer 掺金 Ti 3 C 2 O 2 气体传感器对电力变压器故障特征气体的吸附灵敏度和传感性能
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-01 DOI: 10.1080/00268976.2024.2368723
Ziang Zheng, Xiyun Feng, Lin Feng, Xiaotian Feng
{"title":"Adsorption sensitivity and sensing performance of Au-doped Ti\u0000 3\u0000 C\u0000 2\u0000 O\u0000 2\u0000 gas sensor for fault characteristic gases in power transformer","authors":"Ziang Zheng, Xiyun Feng, Lin Feng, Xiaotian Feng","doi":"10.1080/00268976.2024.2368723","DOIUrl":"https://doi.org/10.1080/00268976.2024.2368723","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141693925","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
On the effects of dispersing polar nanoparticles in liquid crystals 在液晶中分散极性纳米粒子的影响
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-01 DOI: 10.1080/00268976.2024.2369628
S. Orlandi, Erika Benini, M. Ricci, Claudio Zannoni
{"title":"On the effects of dispersing polar nanoparticles in liquid crystals","authors":"S. Orlandi, Erika Benini, M. Ricci, Claudio Zannoni","doi":"10.1080/00268976.2024.2369628","DOIUrl":"https://doi.org/10.1080/00268976.2024.2369628","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141707565","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
Foreword to the Festschrift in honour of Professor Attila G. Császár: molecules (always) in motion 纪念阿蒂拉?查扎尔：分子（始终）在运动
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-06-13 DOI: 10.1080/00268976.2024.2360850
Edit Mátyus, Gábor Czakó
{"title":"Foreword to the Festschrift in honour of Professor Attila G. Császár: molecules (always) in motion","authors":"Edit Mátyus, Gábor Czakó","doi":"10.1080/00268976.2024.2360850","DOIUrl":"https://doi.org/10.1080/00268976.2024.2360850","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141346210","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 study of S + SH reaction on its ground state HS 2 (X 2 A ″ ) potential energy surface S + SH 反应在其基态 HS 2 (X 2 A ″ ) 势能面上的理论研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-06-11 DOI: 10.1080/00268976.2024.2362385
Anuj Tak, Korutla Srikanth, Abhishek Kumar, Debasish Koner, T. González-Lezana, A. Varandas, Tammineni Rajagopala Rao
{"title":"Theoretical study of S + SH reaction on its ground state HS\u0000 2\u0000 (X\u0000 2\u0000 A\u0000 ″\u0000 ) potential energy surface","authors":"Anuj Tak, Korutla Srikanth, Abhishek Kumar, Debasish Koner, T. González-Lezana, A. Varandas, Tammineni Rajagopala Rao","doi":"10.1080/00268976.2024.2362385","DOIUrl":"https://doi.org/10.1080/00268976.2024.2362385","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141357067","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
An ab-initio deep neural network potential for accurate large-scale simulations of the muscovite mica-water interface 用于精确大规模模拟麝香云母-水界面的自证深度神经网络潜力
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-06-11 DOI: 10.1080/00268976.2024.2365430
Abhinav S. Raman, A. Selloni
{"title":"An\u0000 ab-initio\u0000 deep neural network potential for accurate large-scale simulations of the muscovite mica-water interface","authors":"Abhinav S. Raman, A. Selloni","doi":"10.1080/00268976.2024.2365430","DOIUrl":"https://doi.org/10.1080/00268976.2024.2365430","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141358687","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
Determining pathways of minimum work: simple examples 确定最低限度工作的途径：简单例子
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-06-11 DOI: 10.1080/00268976.2024.2364833
Ron Elber
{"title":"Determining pathways of minimum work: simple examples","authors":"Ron Elber","doi":"10.1080/00268976.2024.2364833","DOIUrl":"https://doi.org/10.1080/00268976.2024.2364833","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141359547","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
Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors 利用光子晶体光纤传感器探测血癌的色度色散
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-06-11 DOI: 10.1080/00268976.2024.2364042
Mohammed Debbal, Bouzid Daho Nadjwa Lina, Chabane Ines, Mohamed Benmosttefa Daho Djihene
{"title":"Harnessing chromatic dispersion for blood cancer detection using photonic crystal fibre sensors","authors":"Mohammed Debbal, Bouzid Daho Nadjwa Lina, Chabane Ines, Mohamed Benmosttefa Daho Djihene","doi":"10.1080/00268976.2024.2364042","DOIUrl":"https://doi.org/10.1080/00268976.2024.2364042","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141358416","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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