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Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship 概念密度泛函理论在定量结构-活性/性质关系方面的应用
Molecular Physics Pub Date : 2024-03-22 DOI: 10.1080/00268976.2024.2331620
Pooja Sharma, P. Ranjan, Tanmoy Chakraborty
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引用次数: 0
First-principles insight into a Nb-embedded PdSe 2 monolayer for dissolved gas sensing in oil-immersed transformers of a regional power grid 对用于地区电网油浸式变压器中溶解气体传感的 Nb 嵌入 PdSe 2 单层的第一原理认识
Molecular Physics Pub Date : 2024-03-21 DOI: 10.1080/00268976.2024.2331619
Song Liu, Helin Ye, Guoxiang Liu, Jian Hu, Xuan Liu, Hao Cui
{"title":"First-principles insight into a Nb-embedded PdSe\u0000 2\u0000 monolayer for dissolved gas sensing in oil-immersed transformers of a regional power grid","authors":"Song Liu, Helin Ye, Guoxiang Liu, Jian Hu, Xuan Liu, Hao Cui","doi":"10.1080/00268976.2024.2331619","DOIUrl":"https://doi.org/10.1080/00268976.2024.2331619","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"223 2","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140222853","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
Phase diagram of a rigid rod system with attractive end groups 具有吸引力端基的刚性棒系统相图
Molecular Physics Pub Date : 2024-03-20 DOI: 10.1080/00268976.2024.2327528
Andrew J. Crane, Erich A. Müller
{"title":"Phase diagram of a rigid rod system with attractive end groups","authors":"Andrew J. Crane, Erich A. Müller","doi":"10.1080/00268976.2024.2327528","DOIUrl":"https://doi.org/10.1080/00268976.2024.2327528","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"21 13","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140226969","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
The evolution of the demixing morphology in quasi 2D water-lutidine mixtures: a fractal dimension analysis 准二维水-鲁替丁混合物中脱混形态的演变：分形维度分析
Molecular Physics Pub Date : 2024-03-19 DOI: 10.1080/00268976.2024.2331076
Natalia Rincón-Londoño, Victor H. Herrera-Canales, Francisco Gerardo Pérez-Gutiérrez, B. Morales-Cruzado, E. Sarmiento-Gómez
{"title":"The evolution of the demixing morphology in quasi 2D water-lutidine mixtures: a fractal dimension analysis","authors":"Natalia Rincón-Londoño, Victor H. Herrera-Canales, Francisco Gerardo Pérez-Gutiérrez, B. Morales-Cruzado, E. Sarmiento-Gómez","doi":"10.1080/00268976.2024.2331076","DOIUrl":"https://doi.org/10.1080/00268976.2024.2331076","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"44 6","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140229136","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
Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images 通过非共振拉曼图像捕捉振动模式中原子运动的干涉变化
Molecular Physics Pub Date : 2024-03-18 DOI: 10.1080/00268976.2024.2329781
Zhimeng Wang, Yuanzhi Li, Hai-Zhen Yu, Dingwei Chu, Jianzhong Fan, Zhen Xie, Chuan-Kui Wang, Li Wang
{"title":"Capturing interference variations of atomic motion in vibrational modes by non-resonant Raman images","authors":"Zhimeng Wang, Yuanzhi Li, Hai-Zhen Yu, Dingwei Chu, Jianzhong Fan, Zhen Xie, Chuan-Kui Wang, Li Wang","doi":"10.1080/00268976.2024.2329781","DOIUrl":"https://doi.org/10.1080/00268976.2024.2329781","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"309 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140233161","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
Theoretical investigation of formaldehyde recognition by aluminum nitride nanoclusters(Al 12 N 12 ): a DFT approach 氮化铝纳米团簇（Al 12 N 12 ）识别甲醛的理论研究：一种 DFT 方法
Molecular Physics Pub Date : 2024-03-18 DOI: 10.1080/00268976.2024.2329211
M. Saadh, Ammar kh. Hammad, Nada Othman Kattab, Saad khudhur Mohammed, Hijaz Ahmad, G. E. Eldesoky, Salim B. Alsaadi, Ahmed Read Al-Tameemi, Ahmed Elawady
{"title":"Theoretical investigation of formaldehyde recognition by aluminum nitride nanoclusters(Al\u0000 12\u0000 N\u0000 12\u0000 ): a DFT approach","authors":"M. Saadh, Ammar kh. Hammad, Nada Othman Kattab, Saad khudhur Mohammed, Hijaz Ahmad, G. E. Eldesoky, Salim B. Alsaadi, Ahmed Read Al-Tameemi, Ahmed Elawady","doi":"10.1080/00268976.2024.2329211","DOIUrl":"https://doi.org/10.1080/00268976.2024.2329211","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"49 33","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140231009","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
Self-doping mechanism for thermally activated delayed fluorescence molecules: a theoretical perspective 热激活延迟荧光分子的自掺杂机制：理论视角
Molecular Physics Pub Date : 2024-03-18 DOI: 10.1080/00268976.2024.2330671
Hao Lan, Zhiqing Li, Songsong Liu, Yang Gao, Lili Lin, Chuan-Kui Wang, Jianzhong Fan, Yuzhi Song
{"title":"Self-doping mechanism for thermally activated delayed fluorescence molecules: a theoretical perspective","authors":"Hao Lan, Zhiqing Li, Songsong Liu, Yang Gao, Lili Lin, Chuan-Kui Wang, Jianzhong Fan, Yuzhi Song","doi":"10.1080/00268976.2024.2330671","DOIUrl":"https://doi.org/10.1080/00268976.2024.2330671","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"44 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140232488","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
Transition-metal-doped Hf 2 CO 2 as a promising sensor for methane: a DFT study 掺杂过渡金属的 Hf 2 CO 2 是一种很有前景的甲烷传感器：DFT 研究
Molecular Physics Pub Date : 2024-03-17 DOI: 10.1080/00268976.2024.2329218
Zhaohui Dong, Qingxiao Zhou, Xinglong Yan, Mingze Gu, Weiwei Ju, Youjing Yang, Jiayi Niu
{"title":"Transition-metal-doped Hf\u0000 2\u0000 CO\u0000 2\u0000 as a promising sensor for methane: a DFT study","authors":"Zhaohui Dong, Qingxiao Zhou, Xinglong Yan, Mingze Gu, Weiwei Ju, Youjing Yang, Jiayi Niu","doi":"10.1080/00268976.2024.2329218","DOIUrl":"https://doi.org/10.1080/00268976.2024.2329218","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"59 4","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140235020","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
Backbone hydration of α -helical peptides: hydrogen-bonding and surface hydrophobicity/hydrophilicity α -螺旋肽的骨架水合：氢键和表面疏水性/亲水性
Molecular Physics Pub Date : 2024-03-05 DOI: 10.1080/00268976.2024.2323637
Ali Eltareb, Janel Rivera-Cancel, Gustavo E Lopez, N. Giovambattista
{"title":"Backbone hydration of\u0000 α\u0000 -helical peptides: hydrogen-bonding and surface hydrophobicity/hydrophilicity","authors":"Ali Eltareb, Janel Rivera-Cancel, Gustavo E Lopez, N. Giovambattista","doi":"10.1080/00268976.2024.2323637","DOIUrl":"https://doi.org/10.1080/00268976.2024.2323637","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140263165","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
The quantum density of states and distribution functions of the helium-3: Wigner approach in path integral Monte Carlo simulations 氦-3 的量子态密度和分布函数：路径积分蒙特卡罗模拟中的维格纳方法
Molecular Physics Pub Date : 2024-03-05 DOI: 10.1080/00268976.2024.2323645
V. Filinov, P. Levashov, A. Larkin
{"title":"The quantum density of states and distribution functions of the helium-3: Wigner approach in path integral Monte Carlo simulations","authors":"V. Filinov, P. Levashov, A. Larkin","doi":"10.1080/00268976.2024.2323645","DOIUrl":"https://doi.org/10.1080/00268976.2024.2323645","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"22 5","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140263900","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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