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Iridium(Ir) decorated silicon Carbide (SiC) nanosheet as a promising sensitive material for detection of γ-Hydroxybutyric acid drug based on the DFT approach 基于 DFT 方法的碳化硅（SiC）纳米片铱(Ir)装饰--一种用于检测γ-羟丁酸药物的前景看好的灵敏材料
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-23 DOI: 10.1080/00268976.2024.2356754
Mohamed J. Saadh, Yathrib Ajaj, Mohammed Ahmed Mustafa, Nada Othman Kattab, Sameh M. Osman, Hijaz Ahmad, Salim B. Alsaadi, A. R. Al-Tameemi, Ahmed Elawady
{"title":"Iridium(Ir) decorated silicon Carbide (SiC) nanosheet as a promising sensitive material for detection of γ-Hydroxybutyric acid drug based on the DFT approach","authors":"Mohamed J. Saadh, Yathrib Ajaj, Mohammed Ahmed Mustafa, Nada Othman Kattab, Sameh M. Osman, Hijaz Ahmad, Salim B. Alsaadi, A. R. Al-Tameemi, Ahmed Elawady","doi":"10.1080/00268976.2024.2356754","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356754","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141106282","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
Alkaline earth metal substitutional doped C 20 : a density functional study 碱土金属置换掺杂的 C 20：密度泛函研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-23 DOI: 10.1080/00268976.2024.2356755
Bukunmi Sunday Olatinwo, Chunmei Tang, Yuanyuan Wang, Xiaofeng Zhou
{"title":"Alkaline earth metal substitutional doped C\u0000 20\u0000 : a density functional study","authors":"Bukunmi Sunday Olatinwo, Chunmei Tang, Yuanyuan Wang, Xiaofeng Zhou","doi":"10.1080/00268976.2024.2356755","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356755","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141105812","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
Influence of high pressure on the mechanical and electronic properties of T-C9 carbon allotrope based on first-principles studies 基于第一原理研究的高压对 T-C9 碳同素异形体机械和电子特性的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-23 DOI: 10.1080/00268976.2024.2356186
P. Arjun, V. Nagarajan, R. Chandiramouli
{"title":"Influence of high pressure on the mechanical and electronic properties of T-C9 carbon allotrope based on first-principles studies","authors":"P. Arjun, V. Nagarajan, R. Chandiramouli","doi":"10.1080/00268976.2024.2356186","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356186","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141104744","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
Liquid-liquid transition in a simple model fluid with competitive interactions 具有竞争性相互作用的简单模型流体中的液-液转变
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-21 DOI: 10.1080/00268976.2024.2356756
J. Largo, J. Solana
{"title":"Liquid-liquid transition in a simple model fluid with competitive interactions","authors":"J. Largo, J. Solana","doi":"10.1080/00268976.2024.2356756","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356756","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141116342","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
Accuracy of projected atomic virtual orbital space in embedding applications 嵌入应用中原子虚拟轨道空间的预测精度
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-21 DOI: 10.1080/00268976.2024.2355694
Ádám B. Szirmai, B. Barcza, Attila Tajti, P. Szalay
{"title":"Accuracy of projected atomic virtual orbital space in embedding applications","authors":"Ádám B. Szirmai, B. Barcza, Attila Tajti, P. Szalay","doi":"10.1080/00268976.2024.2355694","DOIUrl":"https://doi.org/10.1080/00268976.2024.2355694","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141115001","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 simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture 类水醇混合物密度异常和过量热力学特性的简单模型
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-21 DOI: 10.1080/00268976.2024.2352084
Leandro B. Krott, Marcia C. Barbosa
{"title":"A simple model for density anomaly and excess thermodynamic properties of alcohol-like in water-like mixture","authors":"Leandro B. Krott, Marcia C. Barbosa","doi":"10.1080/00268976.2024.2352084","DOIUrl":"https://doi.org/10.1080/00268976.2024.2352084","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141117758","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 theoretical study on behaviours of H 2 on Fe(100) surface under environmental pressure and temperature 环境压力和温度下 H 2 在 Fe(100) 表面行为的理论研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-20 DOI: 10.1080/00268976.2024.2353873
Min Li, Jinkai Wang, Hao Wang, Yingqi Du
{"title":"A theoretical study on behaviours of H\u0000 2\u0000 on Fe(100) surface under environmental pressure and temperature","authors":"Min Li, Jinkai Wang, Hao Wang, Yingqi Du","doi":"10.1080/00268976.2024.2353873","DOIUrl":"https://doi.org/10.1080/00268976.2024.2353873","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141118852","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 the hydrolysis mechanism of β -lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex Zn(II) 双核仿生有机金属配合物催化β-内酰胺类抗生素水解机制的理论研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-20 DOI: 10.1080/00268976.2024.2356752
Juan E. Zurita, José R. Mora, Felix Martinez-Rios, Stephen J. Barigye, Patricio J. Espinoza-Montero
{"title":"Theoretical study of the hydrolysis mechanism of\u0000 β\u0000 -lactam antibiotics catalysed by a Zn(II) dinuclear biomimetic organometallic complex","authors":"Juan E. Zurita, José R. Mora, Felix Martinez-Rios, Stephen J. Barigye, Patricio J. Espinoza-Montero","doi":"10.1080/00268976.2024.2356752","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356752","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141122157","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
Structural evolution and electronic properties of the La-doped germanium clusters 掺杂 La 的锗团簇的结构演变和电子特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-20 DOI: 10.1080/00268976.2024.2356191
Ai-Qing Li, Hui-Fang Li, Zhou-Yang Li, Lan-Xin Qin, Xun-Jie Mei, Jiamei Zhang, Yong-Hang Zhang, Hao Zheng, Kai-Le Jiang, Wen-Hai Wu, Ai-Qian Li, Huai-Qian Wang
{"title":"Structural evolution and electronic properties of the La-doped germanium clusters","authors":"Ai-Qing Li, Hui-Fang Li, Zhou-Yang Li, Lan-Xin Qin, Xun-Jie Mei, Jiamei Zhang, Yong-Hang Zhang, Hao Zheng, Kai-Le Jiang, Wen-Hai Wu, Ai-Qian Li, Huai-Qian Wang","doi":"10.1080/00268976.2024.2356191","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356191","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141119317","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
Coulomb effect on elastic electron scattering by hydrogen atom and hydrogen-like ions in their metastable 2s state in the 511–770 KeV energy range 库仑效应对氢原子和类氢离子在 511-770 KeV 能量范围内的畸变 2s 态弹性电子散射的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-05-20 DOI: 10.1080/00268976.2024.2356185
M. Abaragh, E. Hrour, S. El Handi, B. Manaut
{"title":"Coulomb effect on elastic electron scattering by hydrogen atom and hydrogen-like ions in their metastable 2s state in the 511–770 KeV energy range","authors":"M. Abaragh, E. Hrour, S. El Handi, B. Manaut","doi":"10.1080/00268976.2024.2356185","DOIUrl":"https://doi.org/10.1080/00268976.2024.2356185","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141123305","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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