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Elasticity of bilayer lipid membranes from their density correlation function 从密度相关函数看双层脂膜的弹性
Molecular Physics Pub Date : 2024-05-15 DOI: 10.1080/00268976.2024.2346262
E. Chacón, F. Bresme, P. Tarazona
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引用次数: 0
Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions 利用太赫兹跃迁实现氘化氨旋转级之间的有效种群转移
Molecular Physics Pub Date : 2024-05-14 DOI: 10.1080/00268976.2024.2353333
S. Herbers, P. A. Sustar, S. Kuijpers, C. Sparling, S. Y. T. van de Meerakker
{"title":"Efficient transfer of population between rotational levels in deuterated ammonia using THz transitions","authors":"S. Herbers, P. A. Sustar, S. Kuijpers, C. Sparling, S. Y. T. van de Meerakker","doi":"10.1080/00268976.2024.2353333","DOIUrl":"https://doi.org/10.1080/00268976.2024.2353333","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"91 27","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140978373","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
Thermodynamic and transport properties of triangular-well fluids from molecular dynamics 从分子动力学看三角井流体的热力学和传输特性
Molecular Physics Pub Date : 2024-05-13 DOI: 10.1080/00268976.2024.2352610
V. M. Trejos, Erick A. Robles-Ruiz, Alexis Torres-Carbajal
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引用次数: 0
2,4-dichloro-6-(1,4,5-triphenyl-1 H -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7) 2,4-二氯-6-(1,4,5-三苯基-1 H-咪唑-2-基)苯酚：合成、DFT 分析、分子对接、分子动力学、针对 COVID-19 主要蛋白酶 (Mpro: 6WCF/6Y84/6LU7) 的 ADMET 特性
Molecular Physics Pub Date : 2024-05-13 DOI: 10.1080/00268976.2024.2353331
S. Sonadevi, D. Rajaraman, M. Saritha, Peter Solo, L. Athishu Anthony
{"title":"2,4-dichloro-6-(1,4,5-triphenyl-1\u0000 H\u0000 -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)","authors":"S. Sonadevi, D. Rajaraman, M. Saritha, Peter Solo, L. Athishu Anthony","doi":"10.1080/00268976.2024.2353331","DOIUrl":"https://doi.org/10.1080/00268976.2024.2353331","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"11 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140982032","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 glass transition as a boundary layer problem of the energy landscape kinetic master equations and its relationship with quantum path integrals 作为能量景观动力学主方程边界层问题的玻璃化转变及其与量子路径积分的关系
Molecular Physics Pub Date : 2024-05-09 DOI: 10.1080/00268976.2024.2347519
G. Naumis
{"title":"The glass transition as a boundary layer problem of the energy landscape kinetic master equations and its relationship with quantum path integrals","authors":"G. Naumis","doi":"10.1080/00268976.2024.2347519","DOIUrl":"https://doi.org/10.1080/00268976.2024.2347519","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":" 12","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140994886","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
Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method 研究温度对聚氨酯/聚己内酯/氧化石墨烯纳米复合材料的热性能和机械性能的影响：通过分子动力学方法重点研究智能聚合物纳米复合材料的创建问题
Molecular Physics Pub Date : 2024-05-08 DOI: 10.1080/00268976.2024.2351164
Shengmin Peng, Yuancheng Geng, Z. Li, Shapour Fadaei Heydari, M. Shahgholi
{"title":"Investigating the effects of temperature on thermal and mechanical properties of polyurethane/polycaprolactone/graphene oxide nanocomposites: focusing on creating a smart polymer nanocomposite via molecular dynamics method","authors":"Shengmin Peng, Yuancheng Geng, Z. Li, Shapour Fadaei Heydari, M. Shahgholi","doi":"10.1080/00268976.2024.2351164","DOIUrl":"https://doi.org/10.1080/00268976.2024.2351164","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":" 25","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140999622","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 behaviour and thermodynamics of triton X-100 + metformin hydrochloride mixture: influences of several polyols and polymer media Triton X-100 + 盐酸二甲双胍混合物的相行为和热力学：几种多元醇和聚合物介质的影响
Molecular Physics Pub Date : 2024-05-07 DOI: 10.1080/00268976.2024.2349195
Sharmin Akhter Maya, Javed Masood Khan, Md. Rafikul Islam, Md. Anamul Haque Shumon, Manoj Kumar Banjare, Shahed Rana, Md. Anamul Hoque
{"title":"Phase behaviour and thermodynamics of triton X-100 + metformin hydrochloride mixture: influences of several polyols and polymer media","authors":"Sharmin Akhter Maya, Javed Masood Khan, Md. Rafikul Islam, Md. Anamul Haque Shumon, Manoj Kumar Banjare, Shahed Rana, Md. Anamul Hoque","doi":"10.1080/00268976.2024.2349195","DOIUrl":"https://doi.org/10.1080/00268976.2024.2349195","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"28 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141003565","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
Investigating stress-induced effects on the multifaceted properties of cubic NaTaO 3 perovskite oxide: prospects for advanced applications 研究应力对立方氮氧化物 3 包晶氧化物多方面特性的影响：先进应用前景
Molecular Physics Pub Date : 2024-05-07 DOI: 10.1080/00268976.2024.2350630
M. S. U. Sahar, Syed Mansoor Ali, Muhammad Riaz, M. I. Khan, Muhammad Khalid
{"title":"Investigating stress-induced effects on the multifaceted properties of cubic NaTaO\u0000 3\u0000 perovskite oxide: prospects for advanced applications","authors":"M. S. U. Sahar, Syed Mansoor Ali, Muhammad Riaz, M. I. Khan, Muhammad Khalid","doi":"10.1080/00268976.2024.2350630","DOIUrl":"https://doi.org/10.1080/00268976.2024.2350630","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"58 s203","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141002537","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
Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si 12 C 12 nanocage towards the penicillamine drug molecule: a DFT study 金属掺杂（M = Sc、V、Ti、Fe 和 Mn）对 Si 12 C 12 纳米笼青霉素药物分子传感性能的影响：DFT 研究
Molecular Physics Pub Date : 2024-05-06 DOI: 10.1080/00268976.2024.2349196
M. Derdare, Nedjoua Cheguib, A. Boudjahem, Ali Benayahoum
{"title":"Effect of metal doping (M = Sc, V, Ti, Fe and Mn) on the sensing performance of the Si\u0000 12\u0000 C\u0000 12\u0000 nanocage towards the penicillamine drug molecule: a DFT study","authors":"M. Derdare, Nedjoua Cheguib, A. Boudjahem, Ali Benayahoum","doi":"10.1080/00268976.2024.2349196","DOIUrl":"https://doi.org/10.1080/00268976.2024.2349196","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"50 45","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141010077","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
Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X 4 Fe 2 Hf 4 Pt 2 (X =  Bi, Sb), derived from DFT data analysis 具有高吸收系数的双半 Heusler (DHH) 合金通过 DFT 数据分析，揭示了 X 4 Fe 2 Hf 4 Pt 2（X = Bi、Sb）的光电、热电和结构特性
Molecular Physics Pub Date : 2024-05-02 DOI: 10.1080/00268976.2024.2348109
K. Bouhadjer, M. Boudjelal, M. Matougui, M. Batouche, S. Bentata, R. Khenata, W. Ahmed, S. Bin-Omran
{"title":"Double half Heusler (DHH) alloys with a high absorption coefficient shed light on the optoelectronic, thermoelectric, and structural, properties of X\u0000 4\u0000 Fe\u0000 2\u0000 Hf\u0000 4\u0000 Pt\u0000 2\u0000 (X =  Bi, Sb), derived from DFT data analysis","authors":"K. Bouhadjer, M. Boudjelal, M. Matougui, M. Batouche, S. Bentata, R. Khenata, W. Ahmed, S. Bin-Omran","doi":"10.1080/00268976.2024.2348109","DOIUrl":"https://doi.org/10.1080/00268976.2024.2348109","url":null,"abstract":"","PeriodicalId":502799,"journal":{"name":"Molecular Physics","volume":"21 11","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141021965","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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