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The effect of metal-to-ligand charge transfer on linear and nonlinear optical properties of hexaphyrin and metallo-hexaphyrins 金属-配体电荷转移对六紫丁香和金属-六紫丁香线性和非线性光学特性的影响
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-08-08 DOI: 10.1080/00268976.2024.2386385
Sumit Naskar, Mousumi Das
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引用次数: 0
Investigation of linear and nonlinear optical properties of 3, 6 –bis pyridine-1, 2, 4, 5 –tetrazine: a high nitrogen-energetic material 3, 6 -双吡啶-1, 2, 4, 5 -四嗪的线性和非线性光学特性研究：一种高氮能材料
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-26 DOI: 10.1080/00268976.2024.2381576
S. Sahaya Jude Dhas, S. Usharani, A. Almansour
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引用次数: 0
Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential 溶解与浓度波动：恒定电位下接近脱混的封闭稀电解质
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-26 DOI: 10.1080/00268976.2024.2376895
Enrique Lomba, Ismael Cardeñosa, Luis Miguel Varela
{"title":"Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential","authors":"Enrique Lomba, Ismael Cardeñosa, Luis Miguel Varela","doi":"10.1080/00268976.2024.2376895","DOIUrl":"https://doi.org/10.1080/00268976.2024.2376895","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141799597","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 dipole moment of supercritical water – local vs. mean-field polarisation contributions 超临界水的偶极矩--局部与平均场极化贡献
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-25 DOI: 10.1080/00268976.2024.2381574
Zoe Macpherson, José R. B. Gomes, Miguel Jorge, Leo Lue
{"title":"The dipole moment of supercritical water – local vs. mean-field polarisation contributions","authors":"Zoe Macpherson, José R. B. Gomes, Miguel Jorge, Leo Lue","doi":"10.1080/00268976.2024.2381574","DOIUrl":"https://doi.org/10.1080/00268976.2024.2381574","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141803532","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 structure of water from hot to supercooled temperatures based on analysis of experimental X-ray scattering data 基于 X 射线散射实验数据分析的从高温到过冷温度的水的结构
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-24 DOI: 10.1080/00268976.2024.2380352
Robin Tyburski, Anders Nilsson
{"title":"The structure of water from hot to supercooled temperatures based on analysis of experimental X-ray scattering data","authors":"Robin Tyburski, Anders Nilsson","doi":"10.1080/00268976.2024.2380352","DOIUrl":"https://doi.org/10.1080/00268976.2024.2380352","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141807785","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
Exact-factorisation study of the photochemistry of phenol 苯酚光化学的精确因子研究
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-19 DOI: 10.1080/00268976.2024.2378960
Audrey Pollien, Evaristo Villaseco Arribas, D. Lauvergnat, F. Agostini
{"title":"Exact-factorisation study of the photochemistry of phenol","authors":"Audrey Pollien, Evaristo Villaseco Arribas, D. Lauvergnat, F. Agostini","doi":"10.1080/00268976.2024.2378960","DOIUrl":"https://doi.org/10.1080/00268976.2024.2378960","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141822173","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
Active particles confined in deformable droplets 封闭在可变形液滴中的活性粒子
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-16 DOI: 10.1080/00268976.2024.2378117
Javier Díaz, I. Pagonabarraga
{"title":"Active particles confined in deformable droplets","authors":"Javier Díaz, I. Pagonabarraga","doi":"10.1080/00268976.2024.2378117","DOIUrl":"https://doi.org/10.1080/00268976.2024.2378117","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141643459","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
Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies 通过改变取代基和溶剂介质微调咪唑并[1,2-a]吡啶染料的光物理特性：DFT 和 TD-DFT 研究
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-15 DOI: 10.1080/00268976.2024.2376212
H. Roohi, Mohadeseh Zargariyan
{"title":"Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies","authors":"H. Roohi, Mohadeseh Zargariyan","doi":"10.1080/00268976.2024.2376212","DOIUrl":"https://doi.org/10.1080/00268976.2024.2376212","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141644973","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 fewest switches surface hopping as an optimisation problem 作为优化问题的最少开关表面跳转
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-14 DOI: 10.1080/00268976.2024.2376893
Alexey V. Akimov
{"title":"The fewest switches surface hopping as an optimisation problem","authors":"Alexey V. Akimov","doi":"10.1080/00268976.2024.2376893","DOIUrl":"https://doi.org/10.1080/00268976.2024.2376893","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141649983","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
Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride 六氟化铀水解动力学的相对论耦合簇模拟
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-12 DOI: 10.1080/00268976.2024.2373345
Jesse J. Lutz, Daniel S. Jensen, Joshua A. Hubbard, Amanda L Dewyer, J. Zádor
{"title":"Relativistic coupled-cluster simulation of the kinetics of the hydrolysis of uranium hexafluoride","authors":"Jesse J. Lutz, Daniel S. Jensen, Joshua A. Hubbard, Amanda L Dewyer, J. Zádor","doi":"10.1080/00268976.2024.2373345","DOIUrl":"https://doi.org/10.1080/00268976.2024.2373345","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141653726","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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