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Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations 用多级量子力学/分子动力学模拟模拟碱性溶液中碳酸氢盐的形成
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-12 DOI: 10.1080/00268976.2024.2375370
Ben Bobell, Jan-Niklas Boyn, J. M. P. Martirez, Emily A. Carter
{"title":"Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations","authors":"Ben Bobell, Jan-Niklas Boyn, J. M. P. Martirez, Emily A. Carter","doi":"10.1080/00268976.2024.2375370","DOIUrl":"https://doi.org/10.1080/00268976.2024.2375370","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":"141654155","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
Electron interaction with NF x ( x  = 1–3) 电子与 NF x 的相互作用 ( x = 1-3)
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-10 DOI: 10.1080/00268976.2024.2376896
Neha Barad, Rakesh Bhavsar, S. Gangopadhyay, C. Limbachiya
{"title":"Electron interaction with NF\u0000 x\u0000 (\u0000 x\u0000  = 1–3)","authors":"Neha Barad, Rakesh Bhavsar, S. Gangopadhyay, C. Limbachiya","doi":"10.1080/00268976.2024.2376896","DOIUrl":"https://doi.org/10.1080/00268976.2024.2376896","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141660834","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
Understanding the surface tension reduction of the water/air interface due to the synergistic effect of the SDS-CTAB mixture: A molecular dynamics simulation study 了解 SDS-CTAB 混合物的协同效应导致的水/空气界面表面张力降低：分子动力学模拟研究
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-08 DOI: 10.1080/00268976.2024.2375041
C. J. Guzman-Valencia, J. Toriz-Salinas, H. Espinosa-Jiménez, A. B. Salazar-Arriaga, J. L. López-Cervantes, Hector Dominguez
{"title":"Understanding the surface tension reduction of the water/air interface due to the synergistic effect of the SDS-CTAB mixture: A molecular dynamics simulation study","authors":"C. J. Guzman-Valencia, J. Toriz-Salinas, H. Espinosa-Jiménez, A. B. Salazar-Arriaga, J. L. López-Cervantes, Hector Dominguez","doi":"10.1080/00268976.2024.2375041","DOIUrl":"https://doi.org/10.1080/00268976.2024.2375041","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141666862","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
Bidirectional path-based non-equilibrium simulations for binding free energy 基于双向路径的结合自由能非平衡态模拟
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-08 DOI: 10.1080/00268976.2024.2374465
Alessia Ghidini, Eleonora Serra, S. Decherchi, Andrea Cavalli
{"title":"Bidirectional path-based non-equilibrium simulations for binding free energy","authors":"Alessia Ghidini, Eleonora Serra, S. Decherchi, Andrea Cavalli","doi":"10.1080/00268976.2024.2374465","DOIUrl":"https://doi.org/10.1080/00268976.2024.2374465","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141667375","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
Kinetic theory of diffusion in a channel of varying cross section 不同横截面通道中的扩散动力学理论
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-05 DOI: 10.1080/00268976.2024.2378116
J. Brey, M. I. G. D. Soria, P. Maynar
{"title":"Kinetic theory of diffusion in a channel of varying cross section","authors":"J. Brey, M. I. G. D. Soria, P. Maynar","doi":"10.1080/00268976.2024.2378116","DOIUrl":"https://doi.org/10.1080/00268976.2024.2378116","url":null,"abstract":"Self-diffusion along the longitudinal coordinate in a channel of varying cross section is considered. The starting point is the two-dimensional Enskog-Boltzmann-Lorentz kinetic equation with appropriated boundary conditions. It is integrated over the transversal coordinate to get an approximated one-dimensional kinetic equation, keeping the relevant properties of the original one. Then, a macroscopic equation for the time evolution of the longitudinal density is derived, by means of a modified Chapman-Enskog expansion method, that takes into account the inhomogeneity of the equilibrium longitudinal density. This transport equation has the form of the phenomenological Ficks-Jacobs equation, but with an effective diffusion coefficient that contains corrections associated to the variation of the slope of the equilibrium longitudinal density profile.","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141674966","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 investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine 硝基和氨基取代的 4-(1H-1,2,4-三唑-1-基)嘧啶的理论研究
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-04 DOI: 10.1080/00268976.2024.2374033
Lulin Li, Butong Li, Guobin Yi, Taoyu Wang, Yanhong Peng, Weijie Chi
{"title":"Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine","authors":"Lulin Li, Butong Li, Guobin Yi, Taoyu Wang, Yanhong Peng, Weijie Chi","doi":"10.1080/00268976.2024.2374033","DOIUrl":"https://doi.org/10.1080/00268976.2024.2374033","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141678617","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
Photophysical mechanism study of photophysical properties of new red BODIPY chromophores with or without methyl substitution 有无甲基取代的新型红色 BODIPY 发色团的光物理机理研究
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-04 DOI: 10.1080/00268976.2024.2371554
Jian Song, YueHua Xue, Sheng-Chao Wang, Zheng Zhang, Shouning Yang, Huayan Yang, Chaochao Qin
{"title":"Photophysical mechanism study of photophysical properties of new red BODIPY chromophores with or without methyl substitution","authors":"Jian Song, YueHua Xue, Sheng-Chao Wang, Zheng Zhang, Shouning Yang, Huayan Yang, Chaochao Qin","doi":"10.1080/00268976.2024.2371554","DOIUrl":"https://doi.org/10.1080/00268976.2024.2371554","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141677224","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
Density functional theory analysis of iodine coadsorbed OH-copper phthalocyanine for dopamine sensing 用于多巴胺传感的碘共吸附 OH-铜酞菁的密度泛函理论分析
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-04 DOI: 10.1080/00268976.2024.2372455
Thekkayil Sangeetha, Senthilkumar Lakshmipathi
{"title":"Density functional theory analysis of iodine coadsorbed OH-copper phthalocyanine for dopamine sensing","authors":"Thekkayil Sangeetha, Senthilkumar Lakshmipathi","doi":"10.1080/00268976.2024.2372455","DOIUrl":"https://doi.org/10.1080/00268976.2024.2372455","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141677837","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
Recent advances in relativistic excitation of atomic hydrogen 原子氢相对论激发的最新进展
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-04 DOI: 10.1080/00268976.2024.2371987
C. Hajjaj, M. Ouali, M. Jakha, Y. Mekaoui, M. El idrissi, S. Taj, B. Manaut
{"title":"Recent advances in relativistic excitation of atomic hydrogen","authors":"C. Hajjaj, M. Ouali, M. Jakha, Y. Mekaoui, M. El idrissi, S. Taj, B. Manaut","doi":"10.1080/00268976.2024.2371987","DOIUrl":"https://doi.org/10.1080/00268976.2024.2371987","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141679182","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
Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine 无机富勒烯 B 12 N 12 纳米笼簇和反式-2-己烯醛希夫碱与胞嘧啶和 L-亮氨酸的络合反应
IF 1.6 4区 化学
Molecular Physics Pub Date : 2024-07-04 DOI: 10.1080/00268976.2024.2371054
P. Surendar, M. Al-Sadoon, S. K. Jesudoss, C. Raja, Renjith Thomas, T. Pooventhiran
{"title":"Complexation between inorganic-fullerene B\u0000 12\u0000 N\u0000 12\u0000 nanocage cluster and Schiff’s bases of\u0000 trans\u0000 -2-hexenal with cytosine and L-leucine","authors":"P. Surendar, M. Al-Sadoon, S. K. Jesudoss, C. Raja, Renjith Thomas, T. Pooventhiran","doi":"10.1080/00268976.2024.2371054","DOIUrl":"https://doi.org/10.1080/00268976.2024.2371054","url":null,"abstract":"","PeriodicalId":18817,"journal":{"name":"Molecular Physics","volume":null,"pages":null},"PeriodicalIF":1.6,"publicationDate":"2024-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141679123","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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