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A DFT study of (La 2 O 3 ) n clusters and effect of Ba, Y and Hf doping for their optoelectronic applications (La 2 O 3 ) n 簇的 DFT 研究以及掺杂 Ba、Y 和 Hf 对其光电应用的影响
Molecular Physics Pub Date : 2024-02-19 DOI: 10.1080/00268976.2024.2317449
Shilpa Kashyap, Kriti Batra
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引用次数: 0
Solubility of CO 2 in salty water: adsorption, interfacial tension and salting out effect CO 2 在咸水中的溶解度：吸附、界面张力和盐化效应
Molecular Physics Pub Date : 2024-01-31 DOI: 10.1080/00268976.2024.2306242
S. Blazquez, M. M. Conde, C. Vega
{"title":"Solubility of CO\u0000 2\u0000 in salty water: adsorption, interfacial tension and salting out effect","authors":"S. Blazquez, M. M. Conde, C. Vega","doi":"10.1080/00268976.2024.2306242","DOIUrl":"https://doi.org/10.1080/00268976.2024.2306242","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"495 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140480068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Revisiting Kassman’s path deletion procedure for the eigenvector coefficients of molecular graphs 重温卡斯曼分子图特征向量系数的路径删除程序
Molecular Physics Pub Date : 2024-01-30 DOI: 10.1080/00268976.2024.2307498
Madhusree Nag, Bholanath Mandal
{"title":"Revisiting Kassman’s path deletion procedure for the eigenvector coefficients of molecular graphs","authors":"Madhusree Nag, Bholanath Mandal","doi":"10.1080/00268976.2024.2307498","DOIUrl":"https://doi.org/10.1080/00268976.2024.2307498","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"414 ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140482815","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
CO gas sensing properties of Pd- and Al-doped zinc oxide nanotubes: a DFT study 掺杂钯和铝的纳米氧化锌的 CO 气体传感特性：DFT 研究
Molecular Physics Pub Date : 2024-01-30 DOI: 10.1080/00268976.2024.2308680
S. Tohidi, H. Sattarian, T. Tohidi
{"title":"CO gas sensing properties of Pd- and Al-doped zinc oxide nanotubes: a DFT study","authors":"S. Tohidi, H. Sattarian, T. Tohidi","doi":"10.1080/00268976.2024.2308680","DOIUrl":"https://doi.org/10.1080/00268976.2024.2308680","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"80 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140482105","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular dynamics method to investigate the effect of variable electric field on the first charge of Li-Ion Nanobattery with carbon anode 用分子动力学方法研究可变电场对碳负极纳米锂电池首次充电的影响
Molecular Physics Pub Date : 2024-01-30 DOI: 10.1080/00268976.2024.2309306
Lijiang Liang, A. D'Orazio, S. M. Sajadi, Arash Karimipour
{"title":"Molecular dynamics method to investigate the effect of variable electric field on the first charge of Li-Ion Nanobattery with carbon anode","authors":"Lijiang Liang, A. D'Orazio, S. M. Sajadi, Arash Karimipour","doi":"10.1080/00268976.2024.2309306","DOIUrl":"https://doi.org/10.1080/00268976.2024.2309306","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"409 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140483130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Pb 2 H 2 + : convergent quantum mechanical study of seven lead hydride cation structures. Toward laboratory identification Pb 2 H 2 +：七种氢化物铅阳离子结构的收敛量子力学研究。实验室鉴定
Molecular Physics Pub Date : 2024-01-29 DOI: 10.1080/00268976.2024.2307497
R. H. Givhan, Stephen M. Goodlett, G. Douberly, J. Turney, Henry F. Schaefer
{"title":"Pb\u0000 2\u0000 H\u0000 2\u0000 +\u0000 : convergent quantum mechanical study of seven lead hydride cation structures. Toward laboratory identification","authors":"R. H. Givhan, Stephen M. Goodlett, G. Douberly, J. Turney, Henry F. Schaefer","doi":"10.1080/00268976.2024.2307497","DOIUrl":"https://doi.org/10.1080/00268976.2024.2307497","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140488533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of the fluid–wall interaction on phase transitions in confined fluids 流体-壁相互作用对封闭流体相变的影响
Molecular Physics Pub Date : 2024-01-25 DOI: 10.1080/00268976.2024.2306233
Erendira Aguilar-Huerta, Hector Dominguez
{"title":"Effects of the fluid–wall interaction on phase transitions in confined fluids","authors":"Erendira Aguilar-Huerta, Hector Dominguez","doi":"10.1080/00268976.2024.2306233","DOIUrl":"https://doi.org/10.1080/00268976.2024.2306233","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"15 26","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139597467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Dynamic neighbours: a proposal of a tool to characterize phase transitions 动态邻域：描述相变特征的工具建议
Molecular Physics Pub Date : 2024-01-24 DOI: 10.1080/00268976.2024.2307499
L. A. de Icaza Astiz, Atahualpa S. Kraemer, Gerardo Odriozola, M. López de Haro
{"title":"Dynamic neighbours: a proposal of a tool to characterize phase transitions","authors":"L. A. de Icaza Astiz, Atahualpa S. Kraemer, Gerardo Odriozola, M. López de Haro","doi":"10.1080/00268976.2024.2307499","DOIUrl":"https://doi.org/10.1080/00268976.2024.2307499","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"58 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139600811","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Szeged-like topological descriptors and COM -polynomials for graphs of some Alzheimer’s agents 某些阿尔茨海默病病原体图的类塞格德拓扑描述符和 COM 多项式
Molecular Physics Pub Date : 2024-01-24 DOI: 10.1080/00268976.2024.2305853
Esra Öztürk Sözen, Elif Eryaşar, Şukriye Çakmak
{"title":"Szeged-like topological descriptors and\u0000 COM\u0000 -polynomials for graphs of some Alzheimer’s agents","authors":"Esra Öztürk Sözen, Elif Eryaşar, Şukriye Çakmak","doi":"10.1080/00268976.2024.2305853","DOIUrl":"https://doi.org/10.1080/00268976.2024.2305853","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"28 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139602193","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach 通过降低成本的显式相关方法获得扩展分子的基集极限 MP2 能量
Molecular Physics Pub Date : 2024-01-24 DOI: 10.1080/00268976.2024.2304103
Réka Horváth, Mihály Kállay
{"title":"Basis set limit MP2 energies for extended molecules via a reduced-cost explicitly correlated approach","authors":"Réka Horváth, Mihály Kállay","doi":"10.1080/00268976.2024.2304103","DOIUrl":"https://doi.org/10.1080/00268976.2024.2304103","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"54 24","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139601150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","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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