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Structure, dissociation pathways and thermochemistry of some nitrogen-containing astrophysical molecules: a theoretical study 一些含氮天体物理分子的结构、解离途径和热化学：理论研究
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-04-04 DOI: 10.1080/00268976.2024.2336132
Indranil Bhattacharyya, Shriparna Roy, Siddhartha Bhattacharjya, Narayan C. Bera
{"title":"Structure, dissociation pathways and thermochemistry of some nitrogen-containing astrophysical molecules: a theoretical study","authors":"Indranil Bhattacharyya, Shriparna Roy, Siddhartha Bhattacharjya, Narayan C. Bera","doi":"10.1080/00268976.2024.2336132","DOIUrl":"https://doi.org/10.1080/00268976.2024.2336132","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140741377","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 exploring effects of solvent polarity and atomic electronegativity on excited state behaviour for BY4TP fluorophore 理论探索溶剂极性和原子电负性对 BY4TP 荧光体激发态行为的影响
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-03-06 DOI: 10.1080/00268976.2024.2326574
Liang Yang, Lu Feng, Mingwei Wang, Jinfeng Zhao, Xiaoxiao Li, Mengmeng Hou
{"title":"Theoretical exploring effects of solvent polarity and atomic electronegativity on excited state behaviour for BY4TP fluorophore","authors":"Liang Yang, Lu Feng, Mingwei Wang, Jinfeng Zhao, Xiaoxiao Li, Mengmeng Hou","doi":"10.1080/00268976.2024.2326574","DOIUrl":"https://doi.org/10.1080/00268976.2024.2326574","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140078297","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 explorations about solvent polarity associated excited state proton transfer behaviour for 2-benzoxazol-2-yl-6-triethylsilanylethynyl-phenol fluorophore 关于 2-苯并恶唑-2-基-6-三乙基硅乙炔基-苯酚荧光体的溶剂极性相关激发态质子转移行为的理论探索
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-03-05 DOI: 10.1080/00268976.2024.2325050
Shiwen Gao, Yuhan Zhao, Lu Feng, Mingwei Wang, Jiahe Chen, Jinfeng Zhao
{"title":"Theoretical explorations about solvent polarity associated excited state proton transfer behaviour for 2-benzoxazol-2-yl-6-triethylsilanylethynyl-phenol fluorophore","authors":"Shiwen Gao, Yuhan Zhao, Lu Feng, Mingwei Wang, Jiahe Chen, Jinfeng Zhao","doi":"10.1080/00268976.2024.2325050","DOIUrl":"https://doi.org/10.1080/00268976.2024.2325050","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140079464","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 structural, mechanical and electronic properties of carbon (tP8) allotrope under high-pressure 通过第一性原理计算研究高压下碳（tP8）同素异形体的结构、机械和电子特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-17 DOI: 10.1080/00268976.2024.2318018
P. Arjun, V. Nagarajan, R. Chandiramouli
{"title":"First-principles calculations to investigate structural, mechanical and electronic properties of carbon (tP8) allotrope under high-pressure","authors":"P. Arjun, V. Nagarajan, R. Chandiramouli","doi":"10.1080/00268976.2024.2318018","DOIUrl":"https://doi.org/10.1080/00268976.2024.2318018","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139959615","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 exploration of the spin-orbit coupled potential energy surface of the Mg + –He molecular ion Mg + -He 分子离子自旋轨道耦合势能面的理论探索
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-17 DOI: 10.1080/00268976.2024.2318015
L. Yandjah, L. Kechradi, K. Alioua, N. Lamoudi, M. Bouazza
{"title":"Theoretical exploration of the spin-orbit coupled potential energy surface of the Mg\u0000 +\u0000 –He molecular ion","authors":"L. Yandjah, L. Kechradi, K. Alioua, N. Lamoudi, M. Bouazza","doi":"10.1080/00268976.2024.2318015","DOIUrl":"https://doi.org/10.1080/00268976.2024.2318015","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139959603","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
Identification of lomustine drug by graphyne-like boron nitride: DFT approach 利用石墨烯类氮化硼鉴定洛莫司汀药物：DFT 方法
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-17 DOI: 10.1080/00268976.2024.2318022
Leila Saedi, Zahra Rostami, Bahman Rabiei, Nada Othman Kattab, Mahla Volek, Xin Hong
{"title":"Identification of lomustine drug by graphyne-like boron nitride: DFT approach","authors":"Leila Saedi, Zahra Rostami, Bahman Rabiei, Nada Othman Kattab, Mahla Volek, Xin Hong","doi":"10.1080/00268976.2024.2318022","DOIUrl":"https://doi.org/10.1080/00268976.2024.2318022","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139959645","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
The potential energy surface and superatomic properties of the octahedral PtSn 5 cluster 八面体铂锑 5 团簇的势能面和超原子特性
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-17 DOI: 10.1080/00268976.2024.2317447
Manli Zhang, Qiman Liu
{"title":"The potential energy surface and superatomic properties of the octahedral PtSn\u0000 5\u0000 cluster","authors":"Manli Zhang, Qiman Liu","doi":"10.1080/00268976.2024.2317447","DOIUrl":"https://doi.org/10.1080/00268976.2024.2317447","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139960191","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
In silico design of a new Podophyllotoxin derivative with potent anti-tubulin activity 具有强效抗微管蛋白活性的鬼臼毒素新衍生物的硅学设计
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-17 DOI: 10.1080/00268976.2024.2318020
Nasim Yousefipour, Hassan Hassani Kumleh, Fazlolah Eshghi, M. H. Rezadoost, Homeira Eshghi
{"title":"In silico design of a new Podophyllotoxin derivative with potent anti-tubulin activity","authors":"Nasim Yousefipour, Hassan Hassani Kumleh, Fazlolah Eshghi, M. H. Rezadoost, Homeira Eshghi","doi":"10.1080/00268976.2024.2318020","DOIUrl":"https://doi.org/10.1080/00268976.2024.2318020","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139960582","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
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations 针对 KRAS-G12D 的硅学药物衍生物：水溶液中的自由能面，通过温控元动力学模拟实现
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-15 DOI: 10.1080/00268976.2024.2316883
Zheyao Hu, J. Martí
{"title":"In silico\u0000 drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations","authors":"Zheyao Hu, J. Martí","doi":"10.1080/00268976.2024.2316883","DOIUrl":"https://doi.org/10.1080/00268976.2024.2316883","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139833639","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
In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations 针对 KRAS-G12D 的硅学药物衍生物：水溶液中的自由能面，通过温控元动力学模拟实现
IF 1.7 4区 化学
Molecular Physics Pub Date : 2024-02-15 DOI: 10.1080/00268976.2024.2316883
Zheyao Hu, J. Martí
{"title":"In silico\u0000 drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations","authors":"Zheyao Hu, J. Martí","doi":"10.1080/00268976.2024.2316883","DOIUrl":"https://doi.org/10.1080/00268976.2024.2316883","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139773966","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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